XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 10-Sep-04 16:32:42 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_16.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_16.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_16.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_16.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g51030/9valid/c84/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:10-Sep-04 16:24:09 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g51030/9valid/c84/analyzed_input/analyzed_16.p" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 3546.45 COOR>REMARK E-NOE_restraints: 66.73 COOR>REMARK E-CDIH_restraints: 5.75842 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 3.015174E-02 COOR>REMARK RMS-CDIH_restraints: 0.714782 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 1 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 1 1 1 4 27 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:10-Sep-04 16:23:33 created by user: COOR>ATOM 1 HA MET 1 1.520 -0.568 -1.978 1.00 0.00 COOR>ATOM 2 CB MET 1 2.238 1.438 -1.743 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:03:18 $ X-PLOR>!$RCSfile: waterrefine16.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 43.083000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.255000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.401000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -64.049000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 17.190000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -23.828000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1981(MAXA= 36000) NBOND= 1998(MAXB= 36000) NTHETA= 3613(MAXT= 36000) NGRP= 135(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2629(MAXA= 36000) NBOND= 2430(MAXB= 36000) NTHETA= 3829(MAXT= 36000) NGRP= 351(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2125(MAXA= 36000) NBOND= 2094(MAXB= 36000) NTHETA= 3661(MAXT= 36000) NGRP= 183(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2773(MAXA= 36000) NBOND= 2526(MAXB= 36000) NTHETA= 3877(MAXT= 36000) NGRP= 399(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2158(MAXA= 36000) NBOND= 2116(MAXB= 36000) NTHETA= 3672(MAXT= 36000) NGRP= 194(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2806(MAXA= 36000) NBOND= 2548(MAXB= 36000) NTHETA= 3888(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2158(MAXA= 36000) NBOND= 2116(MAXB= 36000) NTHETA= 3672(MAXT= 36000) NGRP= 194(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2806(MAXA= 36000) NBOND= 2548(MAXB= 36000) NTHETA= 3888(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2167(MAXA= 36000) NBOND= 2122(MAXB= 36000) NTHETA= 3675(MAXT= 36000) NGRP= 197(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2815(MAXA= 36000) NBOND= 2554(MAXB= 36000) NTHETA= 3891(MAXT= 36000) NGRP= 413(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2227(MAXA= 36000) NBOND= 2162(MAXB= 36000) NTHETA= 3695(MAXT= 36000) NGRP= 217(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2875(MAXA= 36000) NBOND= 2594(MAXB= 36000) NTHETA= 3911(MAXT= 36000) NGRP= 433(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2230(MAXA= 36000) NBOND= 2164(MAXB= 36000) NTHETA= 3696(MAXT= 36000) NGRP= 218(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2878(MAXA= 36000) NBOND= 2596(MAXB= 36000) NTHETA= 3912(MAXT= 36000) NGRP= 434(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2230(MAXA= 36000) NBOND= 2164(MAXB= 36000) NTHETA= 3696(MAXT= 36000) NGRP= 218(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2878(MAXA= 36000) NBOND= 2596(MAXB= 36000) NTHETA= 3912(MAXT= 36000) NGRP= 434(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2233(MAXA= 36000) NBOND= 2166(MAXB= 36000) NTHETA= 3697(MAXT= 36000) NGRP= 219(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2881(MAXA= 36000) NBOND= 2598(MAXB= 36000) NTHETA= 3913(MAXT= 36000) NGRP= 435(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2443(MAXA= 36000) NBOND= 2306(MAXB= 36000) NTHETA= 3767(MAXT= 36000) NGRP= 289(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3091(MAXA= 36000) NBOND= 2738(MAXB= 36000) NTHETA= 3983(MAXT= 36000) NGRP= 505(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2494(MAXA= 36000) NBOND= 2340(MAXB= 36000) NTHETA= 3784(MAXT= 36000) NGRP= 306(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3142(MAXA= 36000) NBOND= 2772(MAXB= 36000) NTHETA= 4000(MAXT= 36000) NGRP= 522(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2494(MAXA= 36000) NBOND= 2340(MAXB= 36000) NTHETA= 3784(MAXT= 36000) NGRP= 306(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3142(MAXA= 36000) NBOND= 2772(MAXB= 36000) NTHETA= 4000(MAXT= 36000) NGRP= 522(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2494(MAXA= 36000) NBOND= 2340(MAXB= 36000) NTHETA= 3784(MAXT= 36000) NGRP= 306(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3142(MAXA= 36000) NBOND= 2772(MAXB= 36000) NTHETA= 4000(MAXT= 36000) NGRP= 522(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2635(MAXA= 36000) NBOND= 2434(MAXB= 36000) NTHETA= 3831(MAXT= 36000) NGRP= 353(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3283(MAXA= 36000) NBOND= 2866(MAXB= 36000) NTHETA= 4047(MAXT= 36000) NGRP= 569(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2662(MAXA= 36000) NBOND= 2452(MAXB= 36000) NTHETA= 3840(MAXT= 36000) NGRP= 362(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3310(MAXA= 36000) NBOND= 2884(MAXB= 36000) NTHETA= 4056(MAXT= 36000) NGRP= 578(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2662(MAXA= 36000) NBOND= 2452(MAXB= 36000) NTHETA= 3840(MAXT= 36000) NGRP= 362(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3310(MAXA= 36000) NBOND= 2884(MAXB= 36000) NTHETA= 4056(MAXT= 36000) NGRP= 578(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2737(MAXA= 36000) NBOND= 2502(MAXB= 36000) NTHETA= 3865(MAXT= 36000) NGRP= 387(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3385(MAXA= 36000) NBOND= 2934(MAXB= 36000) NTHETA= 4081(MAXT= 36000) NGRP= 603(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2893(MAXA= 36000) NBOND= 2606(MAXB= 36000) NTHETA= 3917(MAXT= 36000) NGRP= 439(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3541(MAXA= 36000) NBOND= 3038(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 655(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2956(MAXA= 36000) NBOND= 2648(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 460(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3604(MAXA= 36000) NBOND= 3080(MAXB= 36000) NTHETA= 4154(MAXT= 36000) NGRP= 676(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2956(MAXA= 36000) NBOND= 2648(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 460(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3604(MAXA= 36000) NBOND= 3080(MAXB= 36000) NTHETA= 4154(MAXT= 36000) NGRP= 676(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3181(MAXA= 36000) NBOND= 2798(MAXB= 36000) NTHETA= 4013(MAXT= 36000) NGRP= 535(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3829(MAXA= 36000) NBOND= 3230(MAXB= 36000) NTHETA= 4229(MAXT= 36000) NGRP= 751(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3265(MAXA= 36000) NBOND= 2854(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 563(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3913(MAXA= 36000) NBOND= 3286(MAXB= 36000) NTHETA= 4257(MAXT= 36000) NGRP= 779(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3481(MAXA= 36000) NBOND= 2998(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 635(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4129(MAXA= 36000) NBOND= 3430(MAXB= 36000) NTHETA= 4329(MAXT= 36000) NGRP= 851(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3490(MAXA= 36000) NBOND= 3004(MAXB= 36000) NTHETA= 4116(MAXT= 36000) NGRP= 638(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4138(MAXA= 36000) NBOND= 3436(MAXB= 36000) NTHETA= 4332(MAXT= 36000) NGRP= 854(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3592(MAXA= 36000) NBOND= 3072(MAXB= 36000) NTHETA= 4150(MAXT= 36000) NGRP= 672(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4240(MAXA= 36000) NBOND= 3504(MAXB= 36000) NTHETA= 4366(MAXT= 36000) NGRP= 888(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3871(MAXA= 36000) NBOND= 3258(MAXB= 36000) NTHETA= 4243(MAXT= 36000) NGRP= 765(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4519(MAXA= 36000) NBOND= 3690(MAXB= 36000) NTHETA= 4459(MAXT= 36000) NGRP= 981(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4051(MAXA= 36000) NBOND= 3378(MAXB= 36000) NTHETA= 4303(MAXT= 36000) NGRP= 825(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4699(MAXA= 36000) NBOND= 3810(MAXB= 36000) NTHETA= 4519(MAXT= 36000) NGRP= 1041(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4051(MAXA= 36000) NBOND= 3378(MAXB= 36000) NTHETA= 4303(MAXT= 36000) NGRP= 825(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4699(MAXA= 36000) NBOND= 3810(MAXB= 36000) NTHETA= 4519(MAXT= 36000) NGRP= 1041(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4072(MAXA= 36000) NBOND= 3392(MAXB= 36000) NTHETA= 4310(MAXT= 36000) NGRP= 832(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4720(MAXA= 36000) NBOND= 3824(MAXB= 36000) NTHETA= 4526(MAXT= 36000) NGRP= 1048(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4381(MAXA= 36000) NBOND= 3598(MAXB= 36000) NTHETA= 4413(MAXT= 36000) NGRP= 935(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5029(MAXA= 36000) NBOND= 4030(MAXB= 36000) NTHETA= 4629(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4420(MAXA= 36000) NBOND= 3624(MAXB= 36000) NTHETA= 4426(MAXT= 36000) NGRP= 948(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5068(MAXA= 36000) NBOND= 4056(MAXB= 36000) NTHETA= 4642(MAXT= 36000) NGRP= 1164(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4420(MAXA= 36000) NBOND= 3624(MAXB= 36000) NTHETA= 4426(MAXT= 36000) NGRP= 948(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5068(MAXA= 36000) NBOND= 4056(MAXB= 36000) NTHETA= 4642(MAXT= 36000) NGRP= 1164(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4423(MAXA= 36000) NBOND= 3626(MAXB= 36000) NTHETA= 4427(MAXT= 36000) NGRP= 949(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5071(MAXA= 36000) NBOND= 4058(MAXB= 36000) NTHETA= 4643(MAXT= 36000) NGRP= 1165(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4498(MAXA= 36000) NBOND= 3676(MAXB= 36000) NTHETA= 4452(MAXT= 36000) NGRP= 974(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5146(MAXA= 36000) NBOND= 4108(MAXB= 36000) NTHETA= 4668(MAXT= 36000) NGRP= 1190(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4498(MAXA= 36000) NBOND= 3676(MAXB= 36000) NTHETA= 4452(MAXT= 36000) NGRP= 974(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5146(MAXA= 36000) NBOND= 4108(MAXB= 36000) NTHETA= 4668(MAXT= 36000) NGRP= 1190(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4498(MAXA= 36000) NBOND= 3676(MAXB= 36000) NTHETA= 4452(MAXT= 36000) NGRP= 974(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5146(MAXA= 36000) NBOND= 4108(MAXB= 36000) NTHETA= 4668(MAXT= 36000) NGRP= 1190(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4573(MAXA= 36000) NBOND= 3726(MAXB= 36000) NTHETA= 4477(MAXT= 36000) NGRP= 999(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5221(MAXA= 36000) NBOND= 4158(MAXB= 36000) NTHETA= 4693(MAXT= 36000) NGRP= 1215(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4765(MAXA= 36000) NBOND= 3854(MAXB= 36000) NTHETA= 4541(MAXT= 36000) NGRP= 1063(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5413(MAXA= 36000) NBOND= 4286(MAXB= 36000) NTHETA= 4757(MAXT= 36000) NGRP= 1279(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4852(MAXA= 36000) NBOND= 3912(MAXB= 36000) NTHETA= 4570(MAXT= 36000) NGRP= 1092(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5500(MAXA= 36000) NBOND= 4344(MAXB= 36000) NTHETA= 4786(MAXT= 36000) NGRP= 1308(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4852(MAXA= 36000) NBOND= 3912(MAXB= 36000) NTHETA= 4570(MAXT= 36000) NGRP= 1092(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5500(MAXA= 36000) NBOND= 4344(MAXB= 36000) NTHETA= 4786(MAXT= 36000) NGRP= 1308(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5035(MAXA= 36000) NBOND= 4034(MAXB= 36000) NTHETA= 4631(MAXT= 36000) NGRP= 1153(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5683(MAXA= 36000) NBOND= 4466(MAXB= 36000) NTHETA= 4847(MAXT= 36000) NGRP= 1369(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5155(MAXA= 36000) NBOND= 4114(MAXB= 36000) NTHETA= 4671(MAXT= 36000) NGRP= 1193(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5803(MAXA= 36000) NBOND= 4546(MAXB= 36000) NTHETA= 4887(MAXT= 36000) NGRP= 1409(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5413(MAXA= 36000) NBOND= 4286(MAXB= 36000) NTHETA= 4757(MAXT= 36000) NGRP= 1279(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6061(MAXA= 36000) NBOND= 4718(MAXB= 36000) NTHETA= 4973(MAXT= 36000) NGRP= 1495(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5428(MAXA= 36000) NBOND= 4296(MAXB= 36000) NTHETA= 4762(MAXT= 36000) NGRP= 1284(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6076(MAXA= 36000) NBOND= 4728(MAXB= 36000) NTHETA= 4978(MAXT= 36000) NGRP= 1500(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5476(MAXA= 36000) NBOND= 4328(MAXB= 36000) NTHETA= 4778(MAXT= 36000) NGRP= 1300(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6124(MAXA= 36000) NBOND= 4760(MAXB= 36000) NTHETA= 4994(MAXT= 36000) NGRP= 1516(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5698(MAXA= 36000) NBOND= 4476(MAXB= 36000) NTHETA= 4852(MAXT= 36000) NGRP= 1374(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6346(MAXA= 36000) NBOND= 4908(MAXB= 36000) NTHETA= 5068(MAXT= 36000) NGRP= 1590(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5851(MAXA= 36000) NBOND= 4578(MAXB= 36000) NTHETA= 4903(MAXT= 36000) NGRP= 1425(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6499(MAXA= 36000) NBOND= 5010(MAXB= 36000) NTHETA= 5119(MAXT= 36000) NGRP= 1641(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5851(MAXA= 36000) NBOND= 4578(MAXB= 36000) NTHETA= 4903(MAXT= 36000) NGRP= 1425(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6499(MAXA= 36000) NBOND= 5010(MAXB= 36000) NTHETA= 5119(MAXT= 36000) NGRP= 1641(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5851(MAXA= 36000) NBOND= 4578(MAXB= 36000) NTHETA= 4903(MAXT= 36000) NGRP= 1425(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6499(MAXA= 36000) NBOND= 5010(MAXB= 36000) NTHETA= 5119(MAXT= 36000) NGRP= 1641(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5887(MAXA= 36000) NBOND= 4602(MAXB= 36000) NTHETA= 4915(MAXT= 36000) NGRP= 1437(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6535(MAXA= 36000) NBOND= 5034(MAXB= 36000) NTHETA= 5131(MAXT= 36000) NGRP= 1653(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5893(MAXA= 36000) NBOND= 4606(MAXB= 36000) NTHETA= 4917(MAXT= 36000) NGRP= 1439(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6541(MAXA= 36000) NBOND= 5038(MAXB= 36000) NTHETA= 5133(MAXT= 36000) NGRP= 1655(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5893(MAXA= 36000) NBOND= 4606(MAXB= 36000) NTHETA= 4917(MAXT= 36000) NGRP= 1439(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6541(MAXA= 36000) NBOND= 5038(MAXB= 36000) NTHETA= 5133(MAXT= 36000) NGRP= 1655(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5893(MAXA= 36000) NBOND= 4606(MAXB= 36000) NTHETA= 4917(MAXT= 36000) NGRP= 1439(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6541(MAXA= 36000) NBOND= 5038(MAXB= 36000) NTHETA= 5133(MAXT= 36000) NGRP= 1655(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5893(MAXA= 36000) NBOND= 4606(MAXB= 36000) NTHETA= 4917(MAXT= 36000) NGRP= 1439(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6541(MAXA= 36000) NBOND= 5038(MAXB= 36000) NTHETA= 5133(MAXT= 36000) NGRP= 1655(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5893(MAXA= 36000) NBOND= 4606(MAXB= 36000) NTHETA= 4917(MAXT= 36000) NGRP= 1439(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6541(MAXA= 36000) NBOND= 5038(MAXB= 36000) NTHETA= 5133(MAXT= 36000) NGRP= 1655(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5893(MAXA= 36000) NBOND= 4606(MAXB= 36000) NTHETA= 4917(MAXT= 36000) NGRP= 1439(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6541(MAXA= 36000) NBOND= 5038(MAXB= 36000) NTHETA= 5133(MAXT= 36000) NGRP= 1655(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5893(MAXA= 36000) NBOND= 4606(MAXB= 36000) NTHETA= 4917(MAXT= 36000) NGRP= 1439(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6541(MAXA= 36000) NBOND= 5038(MAXB= 36000) NTHETA= 5133(MAXT= 36000) NGRP= 1655(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5914(MAXA= 36000) NBOND= 4620(MAXB= 36000) NTHETA= 4924(MAXT= 36000) NGRP= 1446(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6562(MAXA= 36000) NBOND= 5052(MAXB= 36000) NTHETA= 5140(MAXT= 36000) NGRP= 1662(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5914(MAXA= 36000) NBOND= 4620(MAXB= 36000) NTHETA= 4924(MAXT= 36000) NGRP= 1446(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6562(MAXA= 36000) NBOND= 5052(MAXB= 36000) NTHETA= 5140(MAXT= 36000) NGRP= 1662(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5914(MAXA= 36000) NBOND= 4620(MAXB= 36000) NTHETA= 4924(MAXT= 36000) NGRP= 1446(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6562(MAXA= 36000) NBOND= 5052(MAXB= 36000) NTHETA= 5140(MAXT= 36000) NGRP= 1662(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5926(MAXA= 36000) NBOND= 4628(MAXB= 36000) NTHETA= 4928(MAXT= 36000) NGRP= 1450(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6574(MAXA= 36000) NBOND= 5060(MAXB= 36000) NTHETA= 5144(MAXT= 36000) NGRP= 1666(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6007(MAXA= 36000) NBOND= 4682(MAXB= 36000) NTHETA= 4955(MAXT= 36000) NGRP= 1477(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6655(MAXA= 36000) NBOND= 5114(MAXB= 36000) NTHETA= 5171(MAXT= 36000) NGRP= 1693(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4700(MAXB= 36000) NTHETA= 4964(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5132(MAXB= 36000) NTHETA= 5180(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4700(MAXB= 36000) NTHETA= 4964(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5132(MAXB= 36000) NTHETA= 5180(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4700(MAXB= 36000) NTHETA= 4964(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5132(MAXB= 36000) NTHETA= 5180(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4700(MAXB= 36000) NTHETA= 4964(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5132(MAXB= 36000) NTHETA= 5180(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4700(MAXB= 36000) NTHETA= 4964(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5132(MAXB= 36000) NTHETA= 5180(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4700(MAXB= 36000) NTHETA= 4964(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5132(MAXB= 36000) NTHETA= 5180(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4700(MAXB= 36000) NTHETA= 4964(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5132(MAXB= 36000) NTHETA= 5180(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4700(MAXB= 36000) NTHETA= 4964(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5132(MAXB= 36000) NTHETA= 5180(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4700(MAXB= 36000) NTHETA= 4964(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5132(MAXB= 36000) NTHETA= 5180(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4700(MAXB= 36000) NTHETA= 4964(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5132(MAXB= 36000) NTHETA= 5180(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4700(MAXB= 36000) NTHETA= 4964(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5132(MAXB= 36000) NTHETA= 5180(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4700(MAXB= 36000) NTHETA= 4964(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5132(MAXB= 36000) NTHETA= 5180(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4700(MAXB= 36000) NTHETA= 4964(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5132(MAXB= 36000) NTHETA= 5180(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4700(MAXB= 36000) NTHETA= 4964(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) VECTOR: minimum of selected elements = 1961.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4700(MAXB= 36000) NTHETA= 4964(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1960 atoms have been selected out of 6034 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c84/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 25 and name HA ) (resid 25 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 25 and name HA ) (resid 25 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 28 and name HA ) (resid 28 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 28 and name HA ) (resid 28 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 30 and name HA ) (resid 30 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 30 and name HA ) (resid 30 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 31 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 31 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 37 and name HA ) (resid 37 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 37 and name HA ) (resid 37 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 38 and name HA ) (resid 38 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 38 and name HA ) (resid 38 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 39 and name HA ) (resid 39 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 41 and name HA ) (resid 41 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 42 and name HA ) (resid 42 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 46 and name HA ) (resid 46 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 49 and name HA ) (resid 49 and name HB2 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 49 and name HA ) (resid 49 and name HB1 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 53 and name HA ) (resid 53 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 53 and name HA ) (resid 53 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 56 and name HA ) (resid 56 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 69 and name HA ) (resid 69 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 69 and name HA ) (resid 69 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 76 and name HA ) (resid 76 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 76 and name HA ) (resid 76 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 77 and name HA ) (resid 77 and name HB ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 82 and name HA ) (resid 82 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 82 and name HA ) (resid 82 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 87 and name HA ) (resid 87 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 87 and name HA ) (resid 87 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 94 and name HA ) (resid 94 and name HB ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 99 and name HA ) (resid 99 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 99 and name HA ) (resid 99 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 100 and name HA ) (resid 100 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 100 and name HA ) (resid 100 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 104 and name HA ) (resid 104 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 104 and name HA ) (resid 104 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 108 and name HA ) (resid 108 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 112 and name HA ) (resid 112 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 112 and name HA ) (resid 112 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 121 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 123 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 123 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 121 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 17 and name HA ) (resid 17 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 112 and name HN ) (resid 112 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 112 and name HN ) (resid 112 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 37 and name HN ) (resid 37 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 14 and name HN ) (resid 14 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 14 and name HN ) (resid 14 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 16 and name HA1 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 16 and name HA2 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 19 and name HN ) (resid 19 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 21 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 20 and name HA ) (resid 21 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 23 and name HB ) (resid 24 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 83 and name HA ) (resid 86 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 83 and name HA ) (resid 86 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 24 and name HA ) (resid 24 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 24 and name HA ) (resid 27 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 24 and name HA ) (resid 27 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 23 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 24 and name HA ) (resid 27 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 28 and name HA ) (resid 29 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 29 and name HN ) (resid 29 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 29 and name HN ) (resid 29 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 33 and name HN ) (resid 33 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 33 and name HN ) (resid 33 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 37 and name HN ) (resid 37 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 38 and name HN ) (resid 38 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 40 and name HN ) (resid 40 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 40 and name HN ) (resid 40 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 41 and name HN ) (resid 41 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 44 and name HA ) (resid 95 and name HA ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HN ) (resid 45 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 54 and name HN ) (resid 54 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 54 and name HN ) (resid 54 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 54 and name HN ) (resid 54 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 58 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 59 and name HA ) (resid 62 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 60 and name HA ) (resid 63 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 61 and name HA ) (resid 64 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 62 and name HB2 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 62 and name HN ) (resid 62 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 62 and name HN ) (resid 62 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 63 and name HA ) (resid 66 and name HB# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 63 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 63 and name HB2 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 63 and name HB1 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 64 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 16 and name HN ) (resid 65 and name HA ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 62 and name HA ) (resid 65 and name HB# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 65 and name HN ) (resid 65 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 3.960 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 71 and name HN ) (resid 71 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 72 and name HA ) (resid 73 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 73 and name HA ) (resid 74 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 73 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 78 and name HN ) (resid 78 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 90 and name HN ) (resid 90 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 81 and name HN ) (resid 81 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 83 and name HB ) (resid 84 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 85 and name HB# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 86 and name HN ) (resid 86 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 89 and name HN ) (resid 89 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 90 and name HN ) (resid 90 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 92 and name HN ) (resid 92 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 92 and name HN ) (resid 92 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 95 and name HN ) (resid 95 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 96 and name HA ) (resid 97 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 96 and name HN ) (resid 96 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 97 and name HN ) (resid 97 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 97 and name HN ) (resid 97 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 98 and name HA ) (resid 103 and name HA ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 98 and name HB# ) (resid 99 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 99 and name HA ) (resid 100 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 100 and name HN ) (resid 100 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 102 and name HB# ) (resid 103 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 104 and name HN ) (resid 104 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 104 and name HN ) (resid 104 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 105 and name HB1 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 105 and name HN ) (resid 105 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 105 and name HB2 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 96 and name HA ) (resid 106 and name HA ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 97 and name HN ) (resid 106 and name HA ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 106 and name HA ) (resid 107 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 106 and name HB# ) (resid 107 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 107 and name HN ) (resid 107 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 108 and name HN ) (resid 108 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 111 and name HN ) (resid 111 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 114 and name HN ) (resid 114 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 114 and name HB# ) (resid 115 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 115 and name HB1 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 115 and name HN ) (resid 115 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 116 and name HA ) (resid 119 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 116 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 117 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 118 and name HN ) (resid 118 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 116 and name HA ) (resid 119 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 119 and name HB ) (resid 120 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 119 and name HN ) (resid 119 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 120 and name HA ) (resid 123 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 121 and name HN ) (resid 121 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 118 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 118 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 121 and name HN ) (resid 121 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 121 and name HN ) (resid 121 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 120 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 120 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 80 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 80 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 98 and name HA ) (resid 105 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 72 and name HB2 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 96 and name HB1 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 114 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 94 and name HA ) (resid 108 and name HA ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 40 and name HA ) (resid 100 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 118 and name HB ) (resid 119 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 32 and name HA ) (resid 35 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 32 and name HA ) (resid 35 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 73 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 59 and name HA ) (resid 62 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 60 and name HA ) (resid 63 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 62 and name HA ) (resid 65 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 78 and name HB2 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 78 and name HB1 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 77 and name HA ) (resid 80 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 32 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 19 and name HA ) (resid 19 and name HG12 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 19 and name HA ) (resid 19 and name HG11 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 25 and name HA ) (resid 25 and name HG2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 25 and name HA ) (resid 25 and name HG1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 29 and name HA ) (resid 29 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 31 and name HA ) (resid 31 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 33 and name HA ) (resid 33 and name HG1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 33 and name HA ) (resid 33 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 33 and name HB# ) (resid 33 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 38 and name HA ) (resid 38 and name HG2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 38 and name HA ) (resid 38 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 63 and name HA ) (resid 63 and name HG ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 63 and name HB2 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 63 and name HB1 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 65 and name HA ) (resid 65 and name HG2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 65 and name HA ) (resid 65 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 65 and name HA ) (resid 65 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 65 and name HB# ) (resid 65 and name HE# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 66 and name HA ) (resid 66 and name HD# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 66 and name HA ) (resid 66 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 66 and name HB# ) (resid 66 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 74 and name HA ) (resid 74 and name HE# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 81 and name HA ) (resid 81 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 81 and name HA ) (resid 81 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 84 and name HA ) (resid 89 and name HG12 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 99 and name HA ) (resid 99 and name HG1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 99 and name HA ) (resid 99 and name HG2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 99 and name HA ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 99 and name HA ) (resid 99 and name HD# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 102 and name HA ) (resid 102 and name HD# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 102 and name HA ) (resid 102 and name HE# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 102 and name HB# ) (resid 102 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 104 and name HA ) (resid 104 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 106 and name HA ) (resid 106 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 106 and name HB# ) (resid 106 and name HE# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 111 and name HA ) (resid 111 and name HG1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 111 and name HA ) (resid 111 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 111 and name HA ) (resid 111 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 111 and name HA ) (resid 111 and name HG2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 111 and name HA ) (resid 111 and name HE# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 112 and name HA ) (resid 112 and name HG2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 112 and name HA ) (resid 112 and name HG1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 116 and name HA ) (resid 116 and name HG2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 119 and name HA ) (resid 119 and name HG12 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 119 and name HA ) (resid 119 and name HG11 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 121 and name HA ) (resid 121 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 121 and name HA ) (resid 121 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 123 and name HA ) (resid 123 and name HG ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 123 and name HB2 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 123 and name HB1 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 38 and name HA ) (resid 38 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 92 and name HA ) (resid 92 and name HG2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HA ) (resid 75 and name HB ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HD# ) (resid 75 and name HB ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 20 and name HA ) (resid 74 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 20 and name HA ) (resid 74 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 42 and name HB ) (resid 72 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 42 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.880 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 11 and name HG1 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 17 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 83 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 29 and name HA ) (resid 29 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 30 and name HN ) (resid 30 and name HG1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 33 and name HA ) (resid 33 and name HG2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 52 and name HB2 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 52 and name HB1 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 52 and name HD1 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 52 and name HD2 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 59 and name HE# ) (resid 115 and name HA ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB1 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 58 and name HD2 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 64 and name HA ) (resid 72 and name HZ ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 64 and name HA ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 65 and name HA ) (resid 65 and name HG1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 66 and name HN ) (resid 66 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 67 and name HA ) (resid 67 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 67 and name HA ) (resid 68 and name HD1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 67 and name HA ) (resid 68 and name HD2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 70 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.910 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 41 and name HA ) (resid 71 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 43 and name HA ) (resid 73 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 19 and name HN ) (resid 73 and name HG ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 79 and name HG# ) (resid 80 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 89 and name HN ) (resid 89 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 92 and name HA ) (resid 92 and name HG1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HN ) (resid 94 and name HB ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 96 and name HG1 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 41 and name HN ) (resid 98 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 98 and name HN ) (resid 98 and name HG ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 103 and name HA ) (resid 103 and name HG12 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 103 and name HN ) (resid 103 and name HG12 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 103 and name HA ) (resid 103 and name HG11 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 79 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 111 and name HN ) (resid 111 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 111 and name HN ) (resid 111 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG12 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 119 and name HN ) (resid 119 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 120 and name HA ) (resid 123 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 116 and name HA ) (resid 116 and name HG1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 116 and name HN ) (resid 116 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 34 and name HA ) (resid 39 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 41 and name HA ) (resid 71 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 71 and name HN ) (resid 71 and name HG ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 67 and name HG ) (resid 68 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 63 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 104 and name HB1 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 104 and name HG ) (resid 122 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 55 and name HD# ) (resid 112 and name HA ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HE# ) (resid 75 and name HB ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 94 and name HB ) (resid 94 and name HG1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 84 and name HA ) (resid 89 and name HB ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 84 and name HA ) (resid 89 and name HG11 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 93 and name HG2 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 93 and name HG1 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 67 and name HN ) (resid 68 and name HD1 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 43 and name HA ) (resid 73 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB1 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 92 and name HN ) (resid 92 and name HG2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 46 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 46 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG1 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG2 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 67 and name HB2 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 67 and name HB1 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 19 and name HB ) (resid 19 and name HD1# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 19 and name HA ) (resid 19 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 23 and name HA ) (resid 23 and name HG2# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 26 and name HA ) (resid 26 and name HG2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 73 and name HA ) (resid 73 and name HD1# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 73 and name HA ) (resid 73 and name HD2# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 77 and name HA ) (resid 77 and name HG2# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 98 and name HA ) (resid 98 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 98 and name HA ) (resid 98 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 103 and name HA ) (resid 103 and name HD1# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 103 and name HB ) (resid 103 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 104 and name HA ) (resid 104 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 104 and name HA ) (resid 104 and name HD2# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 115 and name HA ) (resid 115 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 115 and name HA ) (resid 115 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 119 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 119 and name HG2# ) (resid 119 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 123 and name HA ) (resid 123 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 123 and name HA ) (resid 123 and name HD2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 45 and name HD# ) (resid 77 and name HG2# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 77 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 18 and name HN ) (resid 18 and name HG1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 19 and name HG2# ) (resid 20 and name HN ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE22 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE21 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE22 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 19 and name HA ) (resid 20 and name HB# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG2# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 56 and name HG2# ) (resid 110 and name HA ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 56 and name HG2# ) (resid 57 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 34 and name HB# ) (resid 39 and name HB ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 31 and name HA ) (resid 34 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG1# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 39 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 91 and name HB# ) (resid 92 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 40 and name HA ) (resid 40 and name HD2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 40 and name HA ) (resid 40 and name HD1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG2# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HB2 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 45 and name HB1 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 47 and name HB# ) (resid 50 and name HB# ) 0.000 0.000 6.320 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HA ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HA ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 56 and name HD1# ) (resid 57 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 56 and name HN ) (resid 56 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD1 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD2 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 61 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 81 and name HA ) (resid 84 and name HB# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 61 and name HB# ) (resid 62 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 18 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 17 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB2 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB1 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 87 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 89 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 89 and name HA ) (resid 89 and name HD1# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 93 and name HD2 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 93 and name HD1 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HB ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HB ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 94 and name HG2# ) (resid 95 and name HN ) 0.000 0.000 4.140 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 103 and name HG2# ) (resid 105 and name HN ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 103 and name HN ) (resid 103 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 103 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 104 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 105 and name HB1 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HE# ) 0.000 0.000 6.600 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 117 and name HA ) (resid 120 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 105 and name HB2 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HA ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HA ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 116 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 119 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 87 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 56 and name HD1# ) (resid 95 and name HZ ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 56 and name HD1# ) (resid 59 and name HD# ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 40 and name HD1# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 40 and name HD2# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HE# ) (resid 89 and name HD1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 89 and name HD1# ) (resid 90 and name HN ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 87 and name HE3 ) (resid 103 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD2 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD1 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 64 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 87 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 53 and name HA ) (resid 56 and name HG2# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 53 and name HA ) (resid 56 and name HD1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 46 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 6.230 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 64 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD1# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HE# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 49 and name HZ2 ) (resid 92 and name HE# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 47 and name HN ) (resid 92 and name HE# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 46 and name HG2# ) (resid 47 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HG1 ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 46 and name HA ) (resid 92 and name HE# ) 0.000 0.000 5.810 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB1 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 19 and name HN ) (resid 73 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 59 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 23 and name HN ) (resid 26 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 24 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 25 and name HN ) (resid 26 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 23 and name HN ) (resid 27 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 26 and name HB ) (resid 27 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 26 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 23 and name HB ) (resid 25 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 25 and name HN ) (resid 25 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 27 and name HA ) (resid 30 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 41 and name HN ) (resid 98 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 42 and name HN ) (resid 72 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 44 and name HN ) (resid 74 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HN ) (resid 95 and name HA ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 46 and name HN ) (resid 76 and name HA ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 46 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 60 and name HN ) (resid 61 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 58 and name HA ) (resid 61 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 63 and name HN ) (resid 64 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 64 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 65 and name HN ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 41 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 42 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 71 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 43 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 21 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 19 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 20 and name HA ) (resid 74 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 74 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 107 and name HA ) (resid 108 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 47 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 82 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 84 and name HN ) (resid 85 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 87 and name HN ) (resid 87 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 85 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 92 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 97 and name HN ) (resid 105 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 42 and name HA ) (resid 98 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 98 and name HA ) (resid 99 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 101 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 100 and name HN ) (resid 101 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 99 and name HA ) (resid 101 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 102 and name HA ) (resid 103 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 98 and name HA ) (resid 104 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 103 and name HA ) (resid 104 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 105 and name HA ) (resid 106 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 109 and name HA2 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 110 and name HA ) (resid 111 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 111 and name HA ) (resid 112 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 113 and name HN ) (resid 114 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 111 and name HA ) (resid 113 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 115 and name HN ) (resid 116 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 116 and name HN ) (resid 117 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 113 and name HA ) (resid 116 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 119 and name HN ) (resid 120 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 121 and name HN ) (resid 122 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 122 and name HN ) (resid 123 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 123 and name HA ) (resid 124 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 123 and name HN ) (resid 123 and name HB2 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 119 and name HA ) (resid 122 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 122 and name HN ) (resid 122 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 122 and name HN ) (resid 122 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 118 and name HA ) (resid 121 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 115 and name HB2 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 112 and name HA ) (resid 115 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 115 and name HN ) (resid 115 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 103 and name HN ) (resid 103 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 105 and name HN ) (resid 105 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 109 and name HA1 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 111 and name HN ) (resid 111 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 112 and name HN ) (resid 112 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 112 and name HB2 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 112 and name HB1 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 114 and name HN ) (resid 114 and name HB# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 96 and name HB2 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 96 and name HN ) (resid 96 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 95 and name HN ) (resid 95 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 89 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 90 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 90 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 88 and name HN ) (resid 88 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 83 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 86 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 86 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 85 and name HN ) (resid 85 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 83 and name HN ) (resid 83 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 81 and name HN ) (resid 81 and name HB# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 79 and name HN ) (resid 79 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 79 and name HN ) (resid 79 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 78 and name HN ) (resid 78 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 76 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 75 and name HN ) (resid 75 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 72 and name HB1 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 71 and name HN ) (resid 71 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 66 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 60 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 62 and name HB1 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 60 and name HA ) (resid 61 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 58 and name HB2 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 56 and name HB ) (resid 57 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 56 and name HN ) (resid 56 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 53 and name HB1 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 49 and name HN ) (resid 49 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 47 and name HN ) (resid 50 and name HB# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 46 and name HN ) (resid 46 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HN ) (resid 45 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 49 and name HN ) (resid 49 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 43 and name HN ) (resid 97 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 42 and name HB ) (resid 43 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 41 and name HB ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 40 and name HN ) (resid 70 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 34 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 32 and name HN ) (resid 32 and name HA ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 24 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 25 and name HB2 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 25 and name HB1 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 21 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 21 and name HN ) (resid 21 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 118 and name HN ) (resid 119 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 23 and name HN ) (resid 24 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 43 and name HN ) (resid 96 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 44 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 119 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 114 and name HB# ) (resid 117 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 77 and name HB ) (resid 78 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 35 and name HN ) (resid 36 and name HB# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 18 and name HN ) (resid 18 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 79 and name HB1 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 79 and name HB2 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 80 and name HN ) (resid 81 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 21 and name HN ) (resid 75 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 44 and name HA ) (resid 96 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 99 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 48 and name HA ) (resid 50 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 84 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 95 and name HN ) (resid 107 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 117 and name HB# ) (resid 118 and name HN ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 46 and name HB ) (resid 47 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 82 and name HA ) (resid 85 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 94 and name HA ) (resid 109 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 18 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 84 and name HA ) (resid 87 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 123 and name HN ) (resid 123 and name HB1 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 80 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 60 and name HD# ) (resid 61 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 70 and name HN ) (resid 72 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 97 and name HD# ) (resid 107 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 97 and name HD# ) (resid 105 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 122 and name HN ) (resid 122 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 123 and name HN ) (resid 123 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 116 and name HN ) (resid 116 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 115 and name HG ) (resid 116 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 103 and name HN ) (resid 103 and name HG11 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 104 and name HN ) (resid 104 and name HG ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 104 and name HG ) (resid 105 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 112 and name HN ) (resid 112 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 112 and name HN ) (resid 112 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 113 and name HN ) (resid 114 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 114 and name HN ) (resid 114 and name HG# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 96 and name HG2 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 43 and name HB ) (resid 96 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 95 and name HN ) (resid 107 and name HB ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 89 and name HN ) (resid 89 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 81 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 68 and name HD2 ) (resid 69 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 68 and name HD1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 67 and name HN ) (resid 68 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 67 and name HN ) (resid 67 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 66 and name HN ) (resid 66 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 65 and name HN ) (resid 65 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 65 and name HN ) (resid 65 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 63 and name HG ) (resid 64 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 58 and name HD1 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 52 and name HG2 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 52 and name HG1 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 40 and name HG ) (resid 41 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 40 and name HN ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 30 and name HN ) (resid 30 and name HG2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 30 and name HN ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 32 and name HG# ) (resid 33 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 33 and name HN ) (resid 33 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 33 and name HN ) (resid 33 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 119 and name HN ) (resid 119 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 19 and name HN ) (resid 19 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 19 and name HN ) (resid 19 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 44 and name HN ) (resid 60 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 115 and name HG ) (resid 117 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 98 and name HB# ) (resid 103 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 19 and name HB ) (resid 74 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 11 and name HN ) (resid 11 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 11 and name HN ) (resid 11 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 11 and name HG2 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 14 and name HN ) (resid 14 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 15 and name HN ) (resid 15 and name HG# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 80 and name HN ) (resid 80 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 57 and name HN ) (resid 58 and name HD1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 57 and name HN ) (resid 58 and name HD2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 59 and name HE# ) (resid 116 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 27 and name HE1 ) (resid 87 and name HE1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 94 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 91 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 114 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 116 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 115 and name HN ) (resid 115 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 115 and name HN ) (resid 115 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 103 and name HG2# ) (resid 104 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 104 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 106 and name HN ) (resid 118 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 75 and name HG1# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 75 and name HG2# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 56 and name HD1# ) (resid 111 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 99 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 99 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 98 and name HN ) (resid 98 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 98 and name HN ) (resid 98 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 97 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 94 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 89 and name HG2# ) (resid 90 and name HN ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 87 and name HN ) (resid 88 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 83 and name HG1# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 83 and name HG2# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 47 and name HB# ) (resid 77 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 73 and name HD2# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 73 and name HN ) (resid 73 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 73 and name HN ) (resid 73 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 71 and name HN ) (resid 71 and name HD1# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 64 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 56 and name HN ) (resid 110 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 47 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 46 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 45 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 47 and name HB# ) (resid 49 and name HE1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 47 and name HB# ) (resid 49 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 43 and name HG1# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 43 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 42 and name HG1# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 41 and name HG1# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 41 and name HG2# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 34 and name HB# ) (resid 41 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 40 and name HN ) (resid 70 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 40 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE21 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 26 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 23 and name HG2# ) (resid 25 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 23 and name HG2# ) (resid 24 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 23 and name HN ) (resid 26 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 119 and name HN ) (resid 120 and name HB# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 18 and name HG1# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 18 and name HG2# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 81 and name HN ) (resid 84 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 89 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 90 and name HN ) (resid 91 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 64 and name HB# ) (resid 72 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 73 and name HD1# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 77 and name HG2# ) (resid 78 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 18 and name HN ) (resid 18 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 18 and name HN ) (resid 64 and name HB# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 60 and name HN ) (resid 61 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 71 and name HN ) (resid 71 and name HD2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 46 and name HG2# ) (resid 75 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 83 and name HN ) (resid 84 and name HB# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 27 and name HA ) (resid 27 and name HE3 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 21 and name HA ) (resid 22 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 24 and name HA ) (resid 27 and name HD1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HZ2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HE1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HE# ) (resid 89 and name HB ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB1 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB2 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HD# ) (resid 94 and name HB ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 44 and name HA ) (resid 45 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 49 and name HN ) (resid 49 and name HD1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 49 and name HB2 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 49 and name HB1 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 95 and name HE# ) (resid 107 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HD# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG11 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 59 and name HE# ) (resid 118 and name HB ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG12 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG11 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 42 and name HB ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 60 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 9.650 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 60 and name HE# ) (resid 72 and name HD# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 60 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 70 and name HB ) (resid 72 and name HE# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 70 and name HB ) (resid 72 and name HZ ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 86 and name HN ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 87 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 44 and name HA ) (resid 95 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 95 and name HD# ) (resid 107 and name HB ) 0.000 0.000 6.720 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 119 and name HA ) (resid 122 and name HD2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 42 and name HB ) (resid 60 and name HD# ) 0.000 0.000 7.310 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 63 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HZ ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 49 and name HA ) (resid 49 and name HD1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 87 and name HA ) (resid 87 and name HE3 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 118 and name HB ) (resid 122 and name HD2 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 97 and name HD# ) (resid 106 and name HA ) 0.000 0.000 7.090 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HD# ) (resid 46 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 104 and name HB2 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 55 and name HD# ) (resid 56 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 44 and name HN ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 56 and name HB ) (resid 95 and name HZ ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 56 and name HB ) (resid 95 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 20 and name HB# ) (resid 22 and name HE1 ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 20 and name HB# ) (resid 22 and name HD2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG1# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 45 and name HD# ) (resid 89 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 45 and name HD# ) (resid 94 and name HG2# ) 0.000 0.000 8.150 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 45 and name HZ ) (resid 89 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 47 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 47 and name HB# ) (resid 49 and name HZ2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD2# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 64 and name HB# ) (resid 72 and name HD# ) 0.000 0.000 7.350 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 83 and name HG2# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 83 and name HG1# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 56 and name HG2# ) (resid 95 and name HZ ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 18 and name HG2# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 18 and name HG1# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD2# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 97 and name HD# ) (resid 118 and name HG2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 55 and name HD# ) (resid 110 and name HB# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 49 and name HZ3 ) (resid 92 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 11 and name HA ) (resid 11 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 11 and name HG# ) (resid 12 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 18 and name HN ) (resid 18 and name HG# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 18 and name HG# ) (resid 19 and name HN ) 0.000 0.000 4.560 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 18 and name HG# ) (resid 61 and name HA ) 0.000 0.000 5.360 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 18 and name HG# ) (resid 64 and name HB# ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 18 and name HG# ) (resid 72 and name HB# ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 18 and name HG# ) (resid 74 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 19 and name HN ) (resid 19 and name HG1# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 19 and name HG1# ) (resid 20 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HG# ) 0.000 0.000 5.980 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE2# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 20 and name HA ) (resid 74 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 21 and name HN ) (resid 21 and name HB# ) 0.000 0.000 3.160 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 21 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 21 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 21 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 21 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 21 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 23 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 23 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 24 and name HN ) (resid 24 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 24 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.210 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 24 and name HA ) (resid 27 and name HB# ) 0.000 0.000 2.920 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 24 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 24 and name HB ) (resid 80 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 24 and name HG# ) (resid 25 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 24 and name HG# ) (resid 27 and name HD1 ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 24 and name HG# ) (resid 28 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 24 and name HG# ) (resid 28 and name HD2# ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 24 and name HG# ) (resid 80 and name HD# ) 0.000 0.000 8.300 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 24 and name HG# ) (resid 83 and name HG# ) 0.000 0.000 8.910 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 2.970 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 25 and name HN ) (resid 25 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 25 and name HA ) (resid 25 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 25 and name HA ) (resid 28 and name HB# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 25 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 25 and name HB# ) (resid 25 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 26 and name HA ) (resid 29 and name HB# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 27 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 27 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.970 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 27 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 27 and name HE3 ) (resid 43 and name HG# ) 0.000 0.000 7.340 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HB# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 27 and name HE3 ) (resid 75 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 27 and name HE1 ) (resid 31 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 27 and name HZ3 ) (resid 73 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 27 and name HZ3 ) (resid 75 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 27 and name HZ3 ) (resid 83 and name HG# ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 27 and name HH2 ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 27 and name HH2 ) (resid 43 and name HG# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 27 and name HH2 ) (resid 73 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 28 and name HN ) (resid 29 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 28 and name HA ) (resid 28 and name HB# ) 0.000 0.000 2.720 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 28 and name HA ) (resid 31 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 28 and name HB# ) (resid 29 and name HN ) 0.000 0.000 3.500 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 29 and name HN ) (resid 29 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 29 and name HA ) (resid 29 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 29 and name HB# ) (resid 30 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 30 and name HN ) (resid 30 and name HG# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 30 and name HA ) (resid 30 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 30 and name HB# ) (resid 31 and name HG ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 30 and name HB# ) (resid 32 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 30 and name HB# ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 30 and name HG# ) (resid 31 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 31 and name HA ) (resid 31 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 31 and name HA ) (resid 31 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 31 and name HA ) (resid 73 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 31 and name HB# ) (resid 32 and name HN ) 0.000 0.000 3.020 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 31 and name HD# ) (resid 87 and name HZ2 ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 31 and name HD# ) (resid 87 and name HH2 ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 32 and name HA ) (resid 35 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 33 and name HN ) (resid 33 and name HG# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 33 and name HA ) (resid 33 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 33 and name HG# ) (resid 34 and name HN ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 35 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 35 and name HB# ) (resid 36 and name HB# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 37 and name HA ) (resid 37 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 38 and name HA ) (resid 38 and name HG# ) 0.000 0.000 3.030 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 38 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 40 and name HN ) (resid 40 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 40 and name HA ) (resid 40 and name HD# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 40 and name HB# ) (resid 70 and name HG# ) 0.000 0.000 6.340 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 40 and name HG ) (resid 70 and name HG# ) 0.000 0.000 5.950 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 40 and name HD# ) (resid 41 and name HN ) 0.000 0.000 5.650 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 40 and name HD# ) (resid 42 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 40 and name HD# ) (resid 70 and name HG# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 40 and name HD# ) (resid 97 and name HD# ) 0.000 0.000 7.670 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 40 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 40 and name HD# ) (resid 99 and name HB# ) 0.000 0.000 5.450 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 40 and name HD# ) (resid 99 and name HE# ) 0.000 0.000 8.690 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 41 and name HA ) (resid 71 and name HB# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 5.700 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 41 and name HG# ) (resid 43 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 41 and name HG# ) (resid 71 and name HB# ) 0.000 0.000 6.850 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 41 and name HG# ) (resid 98 and name HN ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 42 and name HN ) (resid 70 and name HG# ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 42 and name HG# ) (resid 43 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 42 and name HG# ) (resid 60 and name HD# ) 0.000 0.000 8.160 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 42 and name HG# ) (resid 60 and name HE# ) 0.000 0.000 9.560 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 42 and name HG# ) (resid 95 and name HB# ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 42 and name HG# ) (resid 95 and name HD# ) 0.000 0.000 9.530 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 42 and name HG# ) (resid 97 and name HD# ) 0.000 0.000 8.720 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 42 and name HG# ) (resid 119 and name HG1# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 42 and name HG# ) (resid 119 and name HD1# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 43 and name HN ) (resid 96 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 43 and name HA ) (resid 73 and name HB# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 5.380 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 43 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 43 and name HG# ) (resid 73 and name HB# ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 43 and name HG# ) (resid 96 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 43 and name HG# ) (resid 96 and name HB# ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 2.980 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 44 and name HN ) (resid 73 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 44 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 44 and name HB# ) (resid 74 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 44 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 45 and name HB# ) (resid 77 and name HG2# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 45 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 45 and name HB# ) (resid 89 and name HD1# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 45 and name HB# ) (resid 94 and name HB ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 45 and name HD# ) (resid 75 and name HG# ) 0.000 0.000 8.750 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 45 and name HE# ) (resid 75 and name HG# ) 0.000 0.000 8.630 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 46 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 46 and name HA ) (resid 92 and name HB# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HB# ) 0.000 0.000 6.290 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 49 and name HN ) (resid 49 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 49 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 51 and name HN ) (resid 52 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 52 and name HB# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 52 and name HB# ) (resid 55 and name HB# ) 0.000 0.000 5.870 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 52 and name HD# ) (resid 53 and name HN ) 0.000 0.000 4.450 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 54 and name HA ) (resid 54 and name HB# ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 54 and name HA ) (resid 54 and name HG# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 54 and name HA ) (resid 54 and name HD# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD# ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 59 and name HA ) (resid 62 and name HB# ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 59 and name HD# ) (resid 115 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 7.360 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.210 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD# ) 0.000 0.000 7.300 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 60 and name HA ) (resid 63 and name HB# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 60 and name HA ) (resid 63 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD# ) 0.000 0.000 7.450 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 60 and name HD# ) (resid 72 and name HB# ) 0.000 0.000 8.350 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 60 and name HE# ) (resid 72 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 62 and name HN ) (resid 63 and name HB# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 62 and name HB# ) (resid 63 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 63 and name HA ) (resid 63 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 63 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 63 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 63 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.910 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 63 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 63 and name HD# ) (resid 95 and name HB# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 65 and name HA ) (resid 65 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 67 and name HN ) (resid 67 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 67 and name HB# ) (resid 70 and name HB ) 0.000 0.000 2.820 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 67 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD2 ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD1 ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 67 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 10.220 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 67 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 8.640 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 67 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 69 and name HN ) (resid 70 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 69 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HG# ) 0.000 0.000 8.040 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 70 and name HG# ) (resid 71 and name HN ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 70 and name HG# ) (resid 72 and name HD# ) 0.000 0.000 9.430 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 70 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 9.000 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 70 and name HG# ) (resid 72 and name HZ ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 71 and name HN ) (resid 71 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 71 and name HN ) (resid 71 and name HD# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 71 and name HD# ) (resid 72 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 72 and name HN ) (resid 73 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 72 and name HD# ) (resid 73 and name HD# ) 0.000 0.000 10.220 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 73 and name HN ) (resid 73 and name HD# ) 0.000 0.000 5.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 73 and name HA ) (resid 73 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 73 and name HB# ) (resid 74 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 73 and name HD# ) (resid 74 and name HN ) 0.000 0.000 5.750 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 74 and name HA ) (resid 74 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 74 and name HA ) (resid 74 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 74 and name HB# ) (resid 74 and name HE# ) 0.000 0.000 5.490 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 74 and name HB# ) (resid 75 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 75 and name HG# ) (resid 76 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 75 and name HG# ) (resid 77 and name HA ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 75 and name HG# ) (resid 80 and name HB# ) 0.000 0.000 4.750 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 76 and name HA ) (resid 76 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 76 and name HB# ) (resid 79 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 76 and name HB# ) (resid 79 and name HB# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG# ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 78 and name HB# ) (resid 79 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 80 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 80 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 82 and name HN ) (resid 83 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 82 and name HA ) (resid 82 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 83 and name HN ) (resid 83 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 83 and name HA ) (resid 86 and name HB# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 83 and name HG# ) (resid 84 and name HN ) 0.000 0.000 5.620 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 83 and name HG# ) (resid 84 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 83 and name HG# ) (resid 84 and name HB# ) 0.000 0.000 9.120 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 83 and name HG# ) (resid 87 and name HD1 ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 83 and name HG# ) (resid 87 and name HE1 ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 84 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 5.950 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 86 and name HN ) (resid 86 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 86 and name HB# ) (resid 87 and name HD1 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 87 and name HN ) (resid 87 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 87 and name HA ) (resid 87 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 87 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 87 and name HZ3 ) (resid 98 and name HD# ) 0.000 0.000 6.890 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 87 and name HZ2 ) (resid 98 and name HD# ) 0.000 0.000 7.660 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 89 and name HN ) (resid 89 and name HG1# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 89 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB# ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 90 and name HN ) (resid 90 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 90 and name HB# ) (resid 91 and name HN ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 92 and name HN ) (resid 92 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 92 and name HN ) (resid 92 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 92 and name HA ) (resid 92 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 92 and name HB# ) (resid 93 and name HA ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 92 and name HB# ) (resid 93 and name HB# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 93 and name HB# ) (resid 95 and name HZ ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 93 and name HG# ) (resid 110 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 93 and name HD# ) (resid 109 and name HA# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 93 and name HD# ) (resid 110 and name HN ) 0.000 0.000 5.700 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 95 and name HN ) (resid 95 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 95 and name HB# ) (resid 107 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 95 and name HB# ) (resid 107 and name HB ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 95 and name HB# ) (resid 107 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 95 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 95 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 95 and name HE# ) (resid 107 and name HG# ) 0.000 0.000 10.210 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 95 and name HE# ) (resid 115 and name HB# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 95 and name HZ ) (resid 115 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 96 and name HB# ) (resid 97 and name HN ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG2# ) 0.000 0.000 5.980 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG1# ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 97 and name HN ) (resid 97 and name HB# ) 0.000 0.000 3.070 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 97 and name HB# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 97 and name HB# ) (resid 104 and name HB# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 97 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 97 and name HB# ) (resid 105 and name HB# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB# ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 97 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 98 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 98 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 98 and name HB# ) (resid 103 and name HG1# ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 98 and name HD# ) (resid 103 and name HA ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 98 and name HD# ) (resid 103 and name HG1# ) 0.000 0.000 6.400 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 99 and name HN ) (resid 104 and name HD# ) 0.000 0.000 6.060 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 99 and name HA ) (resid 99 and name HG# ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 99 and name HB# ) (resid 99 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 99 and name HB# ) (resid 100 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 99 and name HB# ) (resid 104 and name HD# ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 99 and name HG# ) (resid 122 and name HE1 ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 100 and name HB# ) (resid 100 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 102 and name HN ) (resid 102 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 103 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 103 and name HN ) (resid 104 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 103 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 103 and name HG1# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 104 and name HN ) (resid 104 and name HB# ) 0.000 0.000 3.250 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 104 and name HN ) (resid 104 and name HD# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 104 and name HA ) (resid 104 and name HB# ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 104 and name HA ) (resid 104 and name HD# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 104 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 104 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 104 and name HD# ) (resid 105 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 104 and name HD# ) (resid 122 and name HE1 ) 0.000 0.000 7.540 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 105 and name HN ) (resid 105 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 105 and name HN ) (resid 106 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 105 and name HB# ) (resid 106 and name HN ) 0.000 0.000 3.200 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 105 and name HB# ) (resid 118 and name HG2# ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 106 and name HN ) (resid 106 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 106 and name HN ) (resid 107 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 107 and name HG# ) (resid 108 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 107 and name HG# ) (resid 114 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 107 and name HG# ) (resid 114 and name HB# ) 0.000 0.000 6.790 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 107 and name HG# ) (resid 114 and name HG# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 107 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.750 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 107 and name HG# ) (resid 115 and name HA ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 107 and name HG# ) (resid 118 and name HB ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 107 and name HG# ) (resid 118 and name HG2# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 108 and name HN ) (resid 108 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 108 and name HG# ) (resid 109 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 109 and name HA# ) (resid 110 and name HN ) 0.000 0.000 3.230 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 111 and name HN ) (resid 111 and name HB# ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 111 and name HN ) (resid 111 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 111 and name HA ) (resid 111 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 111 and name HB# ) (resid 111 and name HD# ) 0.000 0.000 3.470 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 111 and name HB# ) (resid 111 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 111 and name HB# ) (resid 112 and name HN ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 111 and name HB# ) (resid 113 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 111 and name HB# ) (resid 114 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 111 and name HG# ) (resid 111 and name HD# ) 0.000 0.000 2.340 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 111 and name HG# ) (resid 114 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 112 and name HN ) (resid 112 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 112 and name HN ) (resid 112 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 112 and name HA ) (resid 112 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 112 and name HA ) (resid 115 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 112 and name HB# ) (resid 113 and name HN ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 113 and name HA ) (resid 116 and name HB# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 115 and name HN ) (resid 115 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 115 and name HA ) (resid 115 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 115 and name HB# ) (resid 116 and name HN ) 0.000 0.000 3.060 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 115 and name HG ) (resid 116 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 115 and name HD# ) (resid 116 and name HA ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 115 and name HD# ) (resid 116 and name HB# ) 0.000 0.000 7.800 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 115 and name HD# ) (resid 116 and name HG# ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 115 and name HD# ) (resid 119 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 115 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 115 and name HD# ) (resid 119 and name HD1# ) 0.000 0.000 6.650 SELRPN: 6 atoms have been selected out of 6034 SELRPN: 3 atoms have been selected out of 6034 NOE>assign (resid 116 and name HN ) (resid 116 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 116 and name HA ) (resid 116 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 116 and name HA ) (resid 116 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 116 and name HB# ) (resid 116 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 116 and name HB# ) (resid 117 and name HN ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 116 and name HG# ) (resid 117 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 118 and name HA ) (resid 121 and name HB# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 118 and name HB ) (resid 121 and name HD# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD# ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 119 and name HN ) (resid 119 and name HG1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 119 and name HA ) (resid 119 and name HG1# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HB# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 120 and name HA ) (resid 123 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 120 and name HA ) (resid 123 and name HD# ) 0.000 0.000 6.050 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 121 and name HN ) (resid 121 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 121 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 121 and name HA ) (resid 121 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 121 and name HA ) (resid 121 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 121 and name HB# ) (resid 121 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 121 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 122 and name HN ) (resid 122 and name HB# ) 0.000 0.000 3.180 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 122 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 122 and name HB# ) (resid 122 and name HE1 ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 122 and name HB# ) (resid 123 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 123 and name HN ) (resid 123 and name HD# ) 0.000 0.000 7.540 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 6 atoms have been selected out of 6034 NOE>assign (resid 123 and name HA ) (resid 123 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 2 atoms have been selected out of 6034 NOE>assign (resid 50 and name SG ) (resid 53 and name SG ) 2.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 50 and name SG ) (resid 53 and name CB ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE>assign (resid 50 and name CB ) (resid 53 and name SG ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 6034 SELRPN: 1 atoms have been selected out of 6034 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c84/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -97.9 18.3 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -100 19.9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 130.4 16.2 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -99.65 31.25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 134.6 28.1 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -61.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -40.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -70.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -41.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -63.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -44.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -63.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -40.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -65.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -37.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -64.1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -64.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -39.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -63.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -63.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -43.4 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -66.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -38.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -65.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -69.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -32.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 6034 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 6034 force-constant= 1 -22 26 2 DIHEDRAL> scale = 200 DIHEDRAL>end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============================ SET FLAGS ===================================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>flags exclude * FLAGS> include bond angle dihe impr vdw elec FLAGS> noe cdih coup oneb carb ncs dani FLAGS> vean sani prot harm FLAGS>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= START THE REFINEMENT ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>set seed $seed end X-PLOR> X-PLOR>! We loop untill we have an accepted structure, maximum trials=3 X-PLOR>evaluate ($end_count = 3) EVALUATE: symbol $END_COUNT set to 3.00000 (real) X-PLOR>evaluate ($count = 0) EVALUATE: symbol $COUNT set to 0.000000E+00 (real) X-PLOR> X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4074 atoms have been selected out of 6034 SELRPN: 4074 atoms have been selected out of 6034 SELRPN: 4074 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1960 atoms have been selected out of 6034 SELRPN: 1960 atoms have been selected out of 6034 SELRPN: 1960 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1960 atoms have been selected out of 6034 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12222 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15112 exclusions, 5043 interactions(1-4) and 10069 GB exclusions NBONDS: found 579396 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10711.878 grad(E)=75.065 E(BOND)=168.665 E(ANGL)=78.401 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2363.520 E(ELEC)=-14381.750 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10802.084 grad(E)=74.865 E(BOND)=172.562 E(ANGL)=84.197 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2355.206 E(ELEC)=-14473.336 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-10968.339 grad(E)=74.741 E(BOND)=272.572 E(ANGL)=230.308 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2322.397 E(ELEC)=-14852.903 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11151.816 grad(E)=74.585 E(BOND)=409.038 E(ANGL)=145.325 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2299.872 E(ELEC)=-15065.338 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11236.129 grad(E)=74.626 E(BOND)=676.715 E(ANGL)=89.543 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2273.920 E(ELEC)=-15335.594 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11490.868 grad(E)=74.574 E(BOND)=723.864 E(ANGL)=92.031 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2277.705 E(ELEC)=-15643.755 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11652.535 grad(E)=74.816 E(BOND)=1057.418 E(ANGL)=113.883 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2299.056 E(ELEC)=-16182.178 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12078.663 grad(E)=75.209 E(BOND)=893.680 E(ANGL)=174.418 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2352.002 E(ELEC)=-16558.049 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12078.841 grad(E)=75.240 E(BOND)=893.413 E(ANGL)=180.370 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2353.751 E(ELEC)=-16565.662 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12518.227 grad(E)=74.933 E(BOND)=871.522 E(ANGL)=177.782 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2403.549 E(ELEC)=-17030.367 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12521.424 grad(E)=74.865 E(BOND)=861.514 E(ANGL)=156.426 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2397.351 E(ELEC)=-16996.001 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12687.277 grad(E)=74.669 E(BOND)=598.723 E(ANGL)=130.294 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2384.401 E(ELEC)=-16859.981 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12694.538 grad(E)=74.582 E(BOND)=631.381 E(ANGL)=111.798 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2386.267 E(ELEC)=-16883.271 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12769.113 grad(E)=74.519 E(BOND)=534.706 E(ANGL)=93.285 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2382.267 E(ELEC)=-16838.658 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12790.748 grad(E)=74.568 E(BOND)=472.031 E(ANGL)=97.292 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2379.118 E(ELEC)=-16798.475 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12854.374 grad(E)=74.615 E(BOND)=396.957 E(ANGL)=188.855 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2361.081 E(ELEC)=-16860.554 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-12858.640 grad(E)=74.557 E(BOND)=408.849 E(ANGL)=156.959 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2364.399 E(ELEC)=-16848.135 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12958.401 grad(E)=74.536 E(BOND)=356.468 E(ANGL)=153.479 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2358.285 E(ELEC)=-16885.922 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-13068.411 grad(E)=74.683 E(BOND)=344.259 E(ANGL)=157.680 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2353.406 E(ELEC)=-16983.043 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13325.926 grad(E)=74.709 E(BOND)=480.177 E(ANGL)=125.073 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2323.197 E(ELEC)=-17313.660 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-13339.115 grad(E)=74.816 E(BOND)=548.071 E(ANGL)=142.334 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2319.879 E(ELEC)=-17408.686 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579936 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13377.232 grad(E)=74.919 E(BOND)=996.902 E(ANGL)=181.914 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2284.250 E(ELEC)=-17899.585 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-13486.358 grad(E)=74.534 E(BOND)=734.895 E(ANGL)=98.179 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2296.145 E(ELEC)=-17674.863 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-13532.911 grad(E)=74.504 E(BOND)=665.923 E(ANGL)=95.571 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2292.114 E(ELEC)=-17645.806 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-13561.490 grad(E)=74.554 E(BOND)=590.552 E(ANGL)=102.073 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2286.239 E(ELEC)=-17599.641 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13619.496 grad(E)=74.574 E(BOND)=472.815 E(ANGL)=146.665 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2289.078 E(ELEC)=-17587.341 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-13622.801 grad(E)=74.533 E(BOND)=490.930 E(ANGL)=128.155 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2288.391 E(ELEC)=-17589.564 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13696.471 grad(E)=74.513 E(BOND)=407.727 E(ANGL)=139.586 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2299.811 E(ELEC)=-17602.882 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0008 ----------------------- | Etotal =-13739.657 grad(E)=74.608 E(BOND)=329.530 E(ANGL)=175.422 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2320.257 E(ELEC)=-17624.153 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13909.799 grad(E)=74.564 E(BOND)=412.151 E(ANGL)=136.574 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2353.061 E(ELEC)=-17870.872 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-13926.116 grad(E)=74.682 E(BOND)=489.134 E(ANGL)=146.873 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2374.682 E(ELEC)=-17996.092 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-14028.959 grad(E)=74.771 E(BOND)=556.507 E(ANGL)=140.014 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2425.305 E(ELEC)=-18210.071 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0002 ----------------------- | Etotal =-14044.713 grad(E)=74.626 E(BOND)=523.961 E(ANGL)=113.070 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2409.036 E(ELEC)=-18150.066 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-14119.183 grad(E)=74.575 E(BOND)=639.726 E(ANGL)=131.815 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2429.017 E(ELEC)=-18379.029 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-14124.028 grad(E)=74.526 E(BOND)=608.334 E(ANGL)=117.317 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2424.511 E(ELEC)=-18333.477 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-14166.057 grad(E)=74.504 E(BOND)=615.948 E(ANGL)=108.719 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2435.357 E(ELEC)=-18385.367 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-14171.791 grad(E)=74.541 E(BOND)=624.187 E(ANGL)=116.354 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2441.639 E(ELEC)=-18413.258 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14237.903 grad(E)=74.510 E(BOND)=515.880 E(ANGL)=118.154 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2437.978 E(ELEC)=-18369.203 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-14250.921 grad(E)=74.526 E(BOND)=470.746 E(ANGL)=121.787 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2436.349 E(ELEC)=-18339.090 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0009 ----------------------- | Etotal =-14264.492 grad(E)=74.766 E(BOND)=459.853 E(ANGL)=200.197 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2443.815 E(ELEC)=-18427.643 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 6034 X-PLOR> vector do (refx=x) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 6034 SELRPN: 0 atoms have been selected out of 6034 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18102 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15112 exclusions, 5043 interactions(1-4) and 10069 GB exclusions NBONDS: found 580682 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14264.492 grad(E)=74.766 E(BOND)=459.853 E(ANGL)=200.197 | | E(DIHE)=942.370 E(IMPR)=44.429 E(VDW )=2443.815 E(ELEC)=-18427.643 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=66.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14336.817 grad(E)=69.947 E(BOND)=458.570 E(ANGL)=199.572 | | E(DIHE)=942.349 E(IMPR)=44.384 E(VDW )=2373.551 E(ELEC)=-18427.696 | | E(HARM)=0.001 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=66.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14813.108 grad(E)=39.617 E(BOND)=447.743 E(ANGL)=194.151 | | E(DIHE)=942.163 E(IMPR)=43.984 E(VDW )=1914.456 E(ELEC)=-18428.133 | | E(HARM)=0.055 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=66.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-15192.381 grad(E)=18.861 E(BOND)=432.602 E(ANGL)=186.167 | | E(DIHE)=941.846 E(IMPR)=43.349 E(VDW )=1558.357 E(ELEC)=-18428.728 | | E(HARM)=0.332 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=68.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-15363.578 grad(E)=12.475 E(BOND)=419.127 E(ANGL)=178.819 | | E(DIHE)=941.491 E(IMPR)=42.696 E(VDW )=1404.610 E(ELEC)=-18429.231 | | E(HARM)=0.880 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=72.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-15445.221 grad(E)=10.710 E(BOND)=406.447 E(ANGL)=172.071 | | E(DIHE)=941.076 E(IMPR)=42.000 E(VDW )=1334.190 E(ELEC)=-18429.668 | | E(HARM)=1.790 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=81.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-15521.720 grad(E)=8.904 E(BOND)=368.538 E(ANGL)=152.919 | | E(DIHE)=940.597 E(IMPR)=39.831 E(VDW )=1320.576 E(ELEC)=-18431.296 | | E(HARM)=1.874 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=80.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-15682.882 grad(E)=5.495 E(BOND)=322.051 E(ANGL)=120.244 | | E(DIHE)=938.381 E(IMPR)=31.436 E(VDW )=1262.029 E(ELEC)=-18438.858 | | E(HARM)=3.002 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=76.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-15783.627 grad(E)=4.228 E(BOND)=329.230 E(ANGL)=113.450 | | E(DIHE)=936.799 E(IMPR)=24.391 E(VDW )=1215.050 E(ELEC)=-18479.083 | | E(HARM)=3.629 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=70.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-15872.331 grad(E)=6.230 E(BOND)=428.105 E(ANGL)=115.406 | | E(DIHE)=933.489 E(IMPR)=17.275 E(VDW )=1127.779 E(ELEC)=-18563.764 | | E(HARM)=6.442 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=59.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-16032.192 grad(E)=6.081 E(BOND)=531.497 E(ANGL)=169.526 | | E(DIHE)=927.206 E(IMPR)=22.080 E(VDW )=1000.912 E(ELEC)=-18748.873 | | E(HARM)=16.699 E(CDIH)=8.290 E(NCS )=0.000 E(NOE )=40.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-16035.572 grad(E)=5.242 E(BOND)=504.277 E(ANGL)=157.207 | | E(DIHE)=927.993 E(IMPR)=21.076 E(VDW )=1014.678 E(ELEC)=-18725.531 | | E(HARM)=14.980 E(CDIH)=7.243 E(NCS )=0.000 E(NOE )=42.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-16153.981 grad(E)=4.412 E(BOND)=493.212 E(ANGL)=180.317 | | E(DIHE)=922.346 E(IMPR)=26.626 E(VDW )=943.294 E(ELEC)=-18788.947 | | E(HARM)=26.214 E(CDIH)=10.025 E(NCS )=0.000 E(NOE )=32.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16154.526 grad(E)=4.683 E(BOND)=497.076 E(ANGL)=183.960 | | E(DIHE)=921.942 E(IMPR)=27.179 E(VDW )=938.770 E(ELEC)=-18793.526 | | E(HARM)=27.210 E(CDIH)=10.500 E(NCS )=0.000 E(NOE )=32.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-16261.256 grad(E)=4.043 E(BOND)=425.603 E(ANGL)=213.467 | | E(DIHE)=917.905 E(IMPR)=34.993 E(VDW )=890.178 E(ELEC)=-18820.987 | | E(HARM)=40.371 E(CDIH)=9.598 E(NCS )=0.000 E(NOE )=27.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-16263.819 grad(E)=4.592 E(BOND)=423.769 E(ANGL)=221.682 | | E(DIHE)=917.204 E(IMPR)=36.676 E(VDW )=882.402 E(ELEC)=-18825.840 | | E(HARM)=43.178 E(CDIH)=10.097 E(NCS )=0.000 E(NOE )=27.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-16336.734 grad(E)=5.391 E(BOND)=384.026 E(ANGL)=268.333 | | E(DIHE)=913.263 E(IMPR)=46.948 E(VDW )=834.491 E(ELEC)=-18878.207 | | E(HARM)=63.605 E(CDIH)=7.056 E(NCS )=0.000 E(NOE )=23.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-16343.719 grad(E)=4.173 E(BOND)=376.428 E(ANGL)=253.658 | | E(DIHE)=914.128 E(IMPR)=44.330 E(VDW )=844.517 E(ELEC)=-18866.393 | | E(HARM)=58.420 E(CDIH)=6.949 E(NCS )=0.000 E(NOE )=24.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-16422.466 grad(E)=3.456 E(BOND)=336.240 E(ANGL)=251.051 | | E(DIHE)=911.953 E(IMPR)=49.919 E(VDW )=817.975 E(ELEC)=-18888.824 | | E(HARM)=71.966 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=23.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-16425.127 grad(E)=4.013 E(BOND)=336.980 E(ANGL)=253.842 | | E(DIHE)=911.489 E(IMPR)=51.300 E(VDW )=812.550 E(ELEC)=-18893.717 | | E(HARM)=75.342 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=23.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-16494.968 grad(E)=4.179 E(BOND)=339.541 E(ANGL)=245.456 | | E(DIHE)=909.295 E(IMPR)=56.741 E(VDW )=790.208 E(ELEC)=-18956.509 | | E(HARM)=93.228 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=24.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-16495.184 grad(E)=3.979 E(BOND)=336.822 E(ANGL)=244.958 | | E(DIHE)=909.407 E(IMPR)=56.416 E(VDW )=791.296 E(ELEC)=-18953.222 | | E(HARM)=92.184 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=24.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-16571.994 grad(E)=3.544 E(BOND)=369.293 E(ANGL)=244.966 | | E(DIHE)=907.312 E(IMPR)=58.758 E(VDW )=776.622 E(ELEC)=-19068.290 | | E(HARM)=110.655 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=24.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16572.674 grad(E)=3.864 E(BOND)=377.323 E(ANGL)=246.832 | | E(DIHE)=907.105 E(IMPR)=59.088 E(VDW )=775.295 E(ELEC)=-19080.177 | | E(HARM)=112.789 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=24.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-16630.238 grad(E)=4.038 E(BOND)=423.095 E(ANGL)=239.828 | | E(DIHE)=905.174 E(IMPR)=61.545 E(VDW )=768.751 E(ELEC)=-19196.196 | | E(HARM)=136.056 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=26.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-16633.779 grad(E)=3.210 E(BOND)=403.820 E(ANGL)=238.011 | | E(DIHE)=905.534 E(IMPR)=60.903 E(VDW )=769.705 E(ELEC)=-19173.685 | | E(HARM)=131.141 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=26.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-16685.026 grad(E)=2.837 E(BOND)=418.426 E(ANGL)=226.368 | | E(DIHE)=904.410 E(IMPR)=60.421 E(VDW )=767.424 E(ELEC)=-19237.730 | | E(HARM)=144.353 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=27.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-16687.491 grad(E)=3.465 E(BOND)=430.441 E(ANGL)=225.773 | | E(DIHE)=904.116 E(IMPR)=60.421 E(VDW )=767.037 E(ELEC)=-19255.205 | | E(HARM)=148.275 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=28.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-16752.513 grad(E)=3.001 E(BOND)=443.211 E(ANGL)=222.876 | | E(DIHE)=902.741 E(IMPR)=60.025 E(VDW )=764.812 E(ELEC)=-19346.325 | | E(HARM)=167.227 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=30.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-16755.432 grad(E)=3.659 E(BOND)=455.696 E(ANGL)=225.542 | | E(DIHE)=902.424 E(IMPR)=60.177 E(VDW )=764.633 E(ELEC)=-19370.339 | | E(HARM)=172.760 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=30.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-16816.297 grad(E)=3.574 E(BOND)=432.500 E(ANGL)=228.288 | | E(DIHE)=900.698 E(IMPR)=60.093 E(VDW )=763.950 E(ELEC)=-19440.860 | | E(HARM)=201.335 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=33.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-16816.993 grad(E)=3.222 E(BOND)=430.599 E(ANGL)=226.424 | | E(DIHE)=900.848 E(IMPR)=59.979 E(VDW )=763.830 E(ELEC)=-19434.080 | | E(HARM)=198.350 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=33.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-16864.823 grad(E)=2.956 E(BOND)=392.608 E(ANGL)=229.766 | | E(DIHE)=899.540 E(IMPR)=59.240 E(VDW )=765.357 E(ELEC)=-19468.871 | | E(HARM)=218.969 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=35.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16864.831 grad(E)=2.918 E(BOND)=392.648 E(ANGL)=229.598 | | E(DIHE)=899.556 E(IMPR)=59.242 E(VDW )=765.323 E(ELEC)=-19468.421 | | E(HARM)=218.684 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=35.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-16905.880 grad(E)=2.588 E(BOND)=370.941 E(ANGL)=235.921 | | E(DIHE)=898.281 E(IMPR)=59.468 E(VDW )=771.086 E(ELEC)=-19516.818 | | E(HARM)=235.736 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=36.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-16905.963 grad(E)=2.704 E(BOND)=371.213 E(ANGL)=236.603 | | E(DIHE)=898.223 E(IMPR)=59.496 E(VDW )=771.392 E(ELEC)=-19519.093 | | E(HARM)=236.585 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=36.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-16945.269 grad(E)=2.603 E(BOND)=362.679 E(ANGL)=231.555 | | E(DIHE)=896.692 E(IMPR)=58.843 E(VDW )=777.936 E(ELEC)=-19564.758 | | E(HARM)=251.664 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=36.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-16945.805 grad(E)=2.920 E(BOND)=364.737 E(ANGL)=231.909 | | E(DIHE)=896.495 E(IMPR)=58.803 E(VDW )=778.885 E(ELEC)=-19570.740 | | E(HARM)=253.758 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=36.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-16994.768 grad(E)=2.445 E(BOND)=376.031 E(ANGL)=225.763 | | E(DIHE)=894.860 E(IMPR)=58.430 E(VDW )=784.492 E(ELEC)=-19646.611 | | E(HARM)=271.262 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=36.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16997.303 grad(E)=3.045 E(BOND)=386.301 E(ANGL)=227.287 | | E(DIHE)=894.413 E(IMPR)=58.466 E(VDW )=786.413 E(ELEC)=-19668.419 | | E(HARM)=276.698 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=37.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18102 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17274.001 grad(E)=3.068 E(BOND)=386.301 E(ANGL)=227.287 | | E(DIHE)=894.413 E(IMPR)=58.466 E(VDW )=786.413 E(ELEC)=-19668.419 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=37.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-17282.939 grad(E)=2.452 E(BOND)=382.313 E(ANGL)=226.617 | | E(DIHE)=894.401 E(IMPR)=58.393 E(VDW )=786.167 E(ELEC)=-19672.107 | | E(HARM)=0.004 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=37.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-17297.562 grad(E)=1.967 E(BOND)=382.629 E(ANGL)=227.025 | | E(DIHE)=894.361 E(IMPR)=58.147 E(VDW )=785.315 E(ELEC)=-19685.794 | | E(HARM)=0.092 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=37.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17312.991 grad(E)=1.460 E(BOND)=383.857 E(ANGL)=221.944 | | E(DIHE)=894.178 E(IMPR)=58.169 E(VDW )=784.100 E(ELEC)=-19695.963 | | E(HARM)=0.183 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=38.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-17321.331 grad(E)=2.158 E(BOND)=396.423 E(ANGL)=216.908 | | E(DIHE)=893.919 E(IMPR)=58.290 E(VDW )=782.509 E(ELEC)=-19710.750 | | E(HARM)=0.463 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=39.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-17349.117 grad(E)=1.968 E(BOND)=403.963 E(ANGL)=208.534 | | E(DIHE)=892.823 E(IMPR)=59.133 E(VDW )=779.285 E(ELEC)=-19737.544 | | E(HARM)=1.410 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=40.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17349.900 grad(E)=2.310 E(BOND)=408.234 E(ANGL)=208.212 | | E(DIHE)=892.611 E(IMPR)=59.361 E(VDW )=778.740 E(ELEC)=-19742.862 | | E(HARM)=1.685 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=41.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-17379.633 grad(E)=2.286 E(BOND)=416.584 E(ANGL)=214.837 | | E(DIHE)=891.511 E(IMPR)=61.461 E(VDW )=777.931 E(ELEC)=-19791.046 | | E(HARM)=3.879 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=41.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-17379.687 grad(E)=2.384 E(BOND)=417.705 E(ANGL)=215.538 | | E(DIHE)=891.464 E(IMPR)=61.574 E(VDW )=777.921 E(ELEC)=-19793.200 | | E(HARM)=4.006 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=41.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-17410.706 grad(E)=2.228 E(BOND)=406.861 E(ANGL)=220.303 | | E(DIHE)=890.229 E(IMPR)=63.695 E(VDW )=780.276 E(ELEC)=-19823.340 | | E(HARM)=7.555 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=40.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-17410.769 grad(E)=2.329 E(BOND)=407.300 E(ANGL)=220.827 | | E(DIHE)=890.172 E(IMPR)=63.816 E(VDW )=780.417 E(ELEC)=-19824.771 | | E(HARM)=7.760 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=40.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-17440.410 grad(E)=2.418 E(BOND)=394.007 E(ANGL)=229.138 | | E(DIHE)=888.642 E(IMPR)=65.537 E(VDW )=785.306 E(ELEC)=-19856.555 | | E(HARM)=12.755 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=37.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-17440.410 grad(E)=2.428 E(BOND)=394.040 E(ANGL)=229.196 | | E(DIHE)=888.636 E(IMPR)=65.546 E(VDW )=785.330 E(ELEC)=-19856.693 | | E(HARM)=12.781 E(CDIH)=3.067 E(NCS )=0.000 E(NOE )=37.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-17469.723 grad(E)=2.511 E(BOND)=396.047 E(ANGL)=243.100 | | E(DIHE)=886.986 E(IMPR)=66.858 E(VDW )=792.897 E(ELEC)=-19914.794 | | E(HARM)=19.390 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=35.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-17469.732 grad(E)=2.467 E(BOND)=395.664 E(ANGL)=242.742 | | E(DIHE)=887.014 E(IMPR)=66.832 E(VDW )=792.754 E(ELEC)=-19913.781 | | E(HARM)=19.258 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=35.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-17509.299 grad(E)=2.181 E(BOND)=392.159 E(ANGL)=247.241 | | E(DIHE)=885.897 E(IMPR)=67.426 E(VDW )=802.329 E(ELEC)=-19969.666 | | E(HARM)=27.282 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=34.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-17514.964 grad(E)=3.078 E(BOND)=401.213 E(ANGL)=253.042 | | E(DIHE)=885.303 E(IMPR)=67.855 E(VDW )=808.003 E(ELEC)=-20000.569 | | E(HARM)=32.527 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=34.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17564.988 grad(E)=2.762 E(BOND)=401.956 E(ANGL)=261.799 | | E(DIHE)=883.373 E(IMPR)=67.826 E(VDW )=825.419 E(ELEC)=-20093.734 | | E(HARM)=49.864 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=35.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-17565.482 grad(E)=3.045 E(BOND)=405.432 E(ANGL)=263.877 | | E(DIHE)=883.170 E(IMPR)=67.858 E(VDW )=827.474 E(ELEC)=-20104.112 | | E(HARM)=52.067 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=35.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-17613.093 grad(E)=3.111 E(BOND)=428.905 E(ANGL)=278.508 | | E(DIHE)=880.976 E(IMPR)=66.847 E(VDW )=848.505 E(ELEC)=-20234.190 | | E(HARM)=75.637 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=39.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-17613.154 grad(E)=3.003 E(BOND)=426.895 E(ANGL)=277.667 | | E(DIHE)=881.049 E(IMPR)=66.870 E(VDW )=847.727 E(ELEC)=-20229.640 | | E(HARM)=74.727 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=38.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-17662.880 grad(E)=2.801 E(BOND)=437.773 E(ANGL)=271.483 | | E(DIHE)=879.245 E(IMPR)=65.211 E(VDW )=868.458 E(ELEC)=-20330.825 | | E(HARM)=100.144 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=42.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-17663.158 grad(E)=3.016 E(BOND)=441.367 E(ANGL)=271.581 | | E(DIHE)=879.106 E(IMPR)=65.107 E(VDW )=870.239 E(ELEC)=-20339.051 | | E(HARM)=102.401 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=43.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-17712.192 grad(E)=3.089 E(BOND)=446.349 E(ANGL)=256.093 | | E(DIHE)=877.045 E(IMPR)=62.969 E(VDW )=893.836 E(ELEC)=-20432.916 | | E(HARM)=134.496 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=45.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-17712.206 grad(E)=3.037 E(BOND)=445.668 E(ANGL)=256.211 | | E(DIHE)=877.079 E(IMPR)=62.996 E(VDW )=893.412 E(ELEC)=-20431.319 | | E(HARM)=133.907 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=45.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-17752.206 grad(E)=3.202 E(BOND)=452.749 E(ANGL)=250.236 | | E(DIHE)=874.973 E(IMPR)=61.854 E(VDW )=920.685 E(ELEC)=-20532.802 | | E(HARM)=169.544 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=45.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-17753.702 grad(E)=2.649 E(BOND)=446.267 E(ANGL)=249.601 | | E(DIHE)=875.300 E(IMPR)=61.971 E(VDW )=916.089 E(ELEC)=-20516.509 | | E(HARM)=163.475 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=45.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-17787.200 grad(E)=2.204 E(BOND)=428.711 E(ANGL)=238.770 | | E(DIHE)=874.001 E(IMPR)=61.230 E(VDW )=934.983 E(ELEC)=-20560.227 | | E(HARM)=186.475 E(CDIH)=3.855 E(NCS )=0.000 E(NOE )=45.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-17787.351 grad(E)=2.353 E(BOND)=429.050 E(ANGL)=238.399 | | E(DIHE)=873.911 E(IMPR)=61.197 E(VDW )=936.407 E(ELEC)=-20563.388 | | E(HARM)=188.216 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=44.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17816.302 grad(E)=2.136 E(BOND)=410.391 E(ANGL)=228.656 | | E(DIHE)=872.620 E(IMPR)=60.868 E(VDW )=952.422 E(ELEC)=-20595.560 | | E(HARM)=207.675 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=44.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-17816.555 grad(E)=2.335 E(BOND)=410.345 E(ANGL)=228.184 | | E(DIHE)=872.494 E(IMPR)=60.859 E(VDW )=954.121 E(ELEC)=-20598.855 | | E(HARM)=209.748 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=44.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-17840.710 grad(E)=2.346 E(BOND)=409.260 E(ANGL)=226.129 | | E(DIHE)=870.875 E(IMPR)=61.601 E(VDW )=970.766 E(ELEC)=-20656.830 | | E(HARM)=230.951 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=44.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-17841.346 grad(E)=1.997 E(BOND)=406.496 E(ANGL)=225.689 | | E(DIHE)=871.091 E(IMPR)=61.468 E(VDW )=968.380 E(ELEC)=-20648.785 | | E(HARM)=227.899 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=44.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-17862.615 grad(E)=1.842 E(BOND)=411.313 E(ANGL)=222.753 | | E(DIHE)=869.531 E(IMPR)=62.469 E(VDW )=973.726 E(ELEC)=-20689.962 | | E(HARM)=240.606 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=44.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-17863.277 grad(E)=2.185 E(BOND)=415.052 E(ANGL)=222.839 | | E(DIHE)=869.210 E(IMPR)=62.711 E(VDW )=974.931 E(ELEC)=-20698.629 | | E(HARM)=243.382 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=44.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-17888.598 grad(E)=1.788 E(BOND)=427.877 E(ANGL)=224.736 | | E(DIHE)=866.700 E(IMPR)=64.803 E(VDW )=976.498 E(ELEC)=-20755.898 | | E(HARM)=258.739 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=44.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-17889.186 grad(E)=2.066 E(BOND)=432.770 E(ANGL)=225.862 | | E(DIHE)=866.260 E(IMPR)=65.220 E(VDW )=976.897 E(ELEC)=-20766.082 | | E(HARM)=261.598 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=45.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-17911.296 grad(E)=2.142 E(BOND)=448.160 E(ANGL)=237.606 | | E(DIHE)=863.883 E(IMPR)=67.375 E(VDW )=977.476 E(ELEC)=-20831.019 | | E(HARM)=277.110 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=44.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-17911.336 grad(E)=2.054 E(BOND)=446.841 E(ANGL)=236.970 | | E(DIHE)=863.978 E(IMPR)=67.281 E(VDW )=977.429 E(ELEC)=-20828.373 | | E(HARM)=276.451 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=44.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-17934.614 grad(E)=1.998 E(BOND)=444.856 E(ANGL)=245.276 | | E(DIHE)=861.883 E(IMPR)=69.204 E(VDW )=977.987 E(ELEC)=-20870.272 | | E(HARM)=290.351 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=43.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 100.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92851 -37.11107 -3.86842 velocity [A/ps] : 0.00695 -0.01671 0.01791 ang. mom. [amu A/ps] : -89933.56981 -29210.67107 -6718.38176 kin. ener. [Kcal/mol] : 0.23385 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92851 -37.11107 -3.86842 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16428.684 E(kin)=1796.282 temperature=99.871 | | Etotal =-18224.965 grad(E)=2.092 E(BOND)=444.856 E(ANGL)=245.276 | | E(DIHE)=861.883 E(IMPR)=69.204 E(VDW )=977.987 E(ELEC)=-20870.272 | | E(HARM)=0.000 E(CDIH)=2.980 E(NCS )=0.000 E(NOE )=43.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14785.961 E(kin)=1589.437 temperature=88.370 | | Etotal =-16375.398 grad(E)=16.411 E(BOND)=973.434 E(ANGL)=644.898 | | E(DIHE)=852.836 E(IMPR)=91.490 E(VDW )=958.597 E(ELEC)=-20522.465 | | E(HARM)=577.087 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=44.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15403.490 E(kin)=1534.049 temperature=85.291 | | Etotal =-16937.539 grad(E)=13.482 E(BOND)=778.828 E(ANGL)=520.227 | | E(DIHE)=858.645 E(IMPR)=80.206 E(VDW )=1017.225 E(ELEC)=-20685.924 | | E(HARM)=442.673 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=46.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=521.835 E(kin)=184.736 temperature=10.271 | | Etotal =427.845 grad(E)=2.370 E(BOND)=100.452 E(ANGL)=91.345 | | E(DIHE)=3.082 E(IMPR)=6.264 E(VDW )=40.264 E(ELEC)=118.887 | | E(HARM)=197.464 E(CDIH)=0.853 E(NCS )=0.000 E(NOE )=2.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-15024.315 E(kin)=1829.937 temperature=101.742 | | Etotal =-16854.252 grad(E)=15.442 E(BOND)=753.536 E(ANGL)=628.076 | | E(DIHE)=850.336 E(IMPR)=86.266 E(VDW )=1108.188 E(ELEC)=-20844.521 | | E(HARM)=512.198 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=47.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14876.524 E(kin)=1846.542 temperature=102.665 | | Etotal =-16723.065 grad(E)=14.675 E(BOND)=821.588 E(ANGL)=594.635 | | E(DIHE)=849.481 E(IMPR)=93.342 E(VDW )=1024.645 E(ELEC)=-20739.181 | | E(HARM)=579.030 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=48.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.667 E(kin)=128.728 temperature=7.157 | | Etotal =148.519 grad(E)=1.547 E(BOND)=87.237 E(ANGL)=66.768 | | E(DIHE)=1.138 E(IMPR)=3.278 E(VDW )=42.629 E(ELEC)=107.906 | | E(HARM)=37.812 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=3.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15140.007 E(kin)=1690.295 temperature=93.978 | | Etotal =-16830.302 grad(E)=14.079 E(BOND)=800.208 E(ANGL)=557.431 | | E(DIHE)=854.063 E(IMPR)=86.774 E(VDW )=1020.935 E(ELEC)=-20712.553 | | E(HARM)=510.851 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=47.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=456.555 E(kin)=223.074 temperature=12.403 | | Etotal =337.719 grad(E)=2.088 E(BOND)=96.476 E(ANGL)=88.233 | | E(DIHE)=5.137 E(IMPR)=8.254 E(VDW )=41.629 E(ELEC)=116.611 | | E(HARM)=157.668 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=2.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-15000.310 E(kin)=1866.378 temperature=103.768 | | Etotal =-16866.688 grad(E)=13.509 E(BOND)=780.959 E(ANGL)=522.327 | | E(DIHE)=860.201 E(IMPR)=83.236 E(VDW )=968.000 E(ELEC)=-20681.849 | | E(HARM)=545.891 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=50.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15026.063 E(kin)=1795.831 temperature=99.846 | | Etotal =-16821.895 grad(E)=14.300 E(BOND)=805.384 E(ANGL)=570.778 | | E(DIHE)=856.055 E(IMPR)=83.878 E(VDW )=1050.018 E(ELEC)=-20763.589 | | E(HARM)=523.253 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=47.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.933 E(kin)=104.537 temperature=5.812 | | Etotal =101.195 grad(E)=1.294 E(BOND)=75.217 E(ANGL)=44.949 | | E(DIHE)=5.099 E(IMPR)=1.610 E(VDW )=48.726 E(ELEC)=62.910 | | E(HARM)=10.413 E(CDIH)=0.857 E(NCS )=0.000 E(NOE )=3.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15102.026 E(kin)=1725.474 temperature=95.934 | | Etotal =-16827.500 grad(E)=14.153 E(BOND)=801.933 E(ANGL)=561.880 | | E(DIHE)=854.727 E(IMPR)=85.809 E(VDW )=1030.629 E(ELEC)=-20729.565 | | E(HARM)=514.985 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=47.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=376.768 E(kin)=198.223 temperature=11.021 | | Etotal =281.896 grad(E)=1.865 E(BOND)=89.983 E(ANGL)=76.831 | | E(DIHE)=5.210 E(IMPR)=6.939 E(VDW )=46.202 E(ELEC)=104.706 | | E(HARM)=129.008 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=2.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15039.101 E(kin)=1750.532 temperature=97.327 | | Etotal =-16789.633 grad(E)=14.612 E(BOND)=848.782 E(ANGL)=559.016 | | E(DIHE)=868.300 E(IMPR)=81.102 E(VDW )=1032.965 E(ELEC)=-20779.530 | | E(HARM)=549.898 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=46.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15017.939 E(kin)=1804.278 temperature=100.315 | | Etotal =-16822.217 grad(E)=14.354 E(BOND)=794.087 E(ANGL)=556.139 | | E(DIHE)=867.482 E(IMPR)=84.426 E(VDW )=992.065 E(ELEC)=-20708.364 | | E(HARM)=538.555 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=48.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.169 E(kin)=74.437 temperature=4.139 | | Etotal =70.370 grad(E)=0.707 E(BOND)=57.062 E(ANGL)=29.537 | | E(DIHE)=2.411 E(IMPR)=2.353 E(VDW )=22.587 E(ELEC)=33.011 | | E(HARM)=8.482 E(CDIH)=0.971 E(NCS )=0.000 E(NOE )=2.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15081.004 E(kin)=1745.175 temperature=97.029 | | Etotal =-16826.179 grad(E)=14.203 E(BOND)=799.971 E(ANGL)=560.445 | | E(DIHE)=857.916 E(IMPR)=85.463 E(VDW )=1020.988 E(ELEC)=-20724.265 | | E(HARM)=520.878 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=47.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=328.381 E(kin)=178.938 temperature=9.949 | | Etotal =246.662 grad(E)=1.655 E(BOND)=83.056 E(ANGL)=68.203 | | E(DIHE)=7.233 E(IMPR)=6.153 E(VDW )=44.804 E(ELEC)=92.624 | | E(HARM)=112.270 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=2.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92633 -37.10843 -3.87312 velocity [A/ps] : 0.03134 0.00471 -0.00500 ang. mom. [amu A/ps] : -10214.17487 -37731.27082 54115.03440 kin. ener. [Kcal/mol] : 0.37111 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 200.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92633 -37.10843 -3.87312 velocity [A/ps] : 0.01739 -0.00472 -0.00793 ang. mom. [amu A/ps] : -5296.66861-130420.59980 -13345.54353 kin. ener. [Kcal/mol] : 0.13978 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92633 -37.10843 -3.87312 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13723.639 E(kin)=3615.892 temperature=201.039 | | Etotal =-17339.532 grad(E)=14.339 E(BOND)=848.782 E(ANGL)=559.016 | | E(DIHE)=868.300 E(IMPR)=81.102 E(VDW )=1032.965 E(ELEC)=-20779.530 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=46.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11364.339 E(kin)=3354.628 temperature=186.513 | | Etotal =-14718.967 grad(E)=23.759 E(BOND)=1587.085 E(ANGL)=1031.994 | | E(DIHE)=855.441 E(IMPR)=102.743 E(VDW )=947.930 E(ELEC)=-20379.799 | | E(HARM)=1074.359 E(CDIH)=9.049 E(NCS )=0.000 E(NOE )=52.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12291.820 E(kin)=3211.535 temperature=178.557 | | Etotal =-15503.354 grad(E)=21.312 E(BOND)=1302.900 E(ANGL)=906.758 | | E(DIHE)=861.636 E(IMPR)=89.304 E(VDW )=1056.161 E(ELEC)=-20608.647 | | E(HARM)=825.428 E(CDIH)=6.975 E(NCS )=0.000 E(NOE )=56.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=761.507 E(kin)=226.726 temperature=12.606 | | Etotal =638.086 grad(E)=1.910 E(BOND)=130.873 E(ANGL)=114.801 | | E(DIHE)=4.450 E(IMPR)=4.786 E(VDW )=82.937 E(ELEC)=180.752 | | E(HARM)=358.323 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=6.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11441.366 E(kin)=3616.366 temperature=201.065 | | Etotal =-15057.732 grad(E)=23.828 E(BOND)=1357.656 E(ANGL)=1072.966 | | E(DIHE)=860.200 E(IMPR)=99.589 E(VDW )=1181.563 E(ELEC)=-20646.418 | | E(HARM)=946.696 E(CDIH)=10.086 E(NCS )=0.000 E(NOE )=59.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11362.560 E(kin)=3619.047 temperature=201.214 | | Etotal =-14981.607 grad(E)=22.828 E(BOND)=1414.473 E(ANGL)=1023.235 | | E(DIHE)=855.909 E(IMPR)=105.071 E(VDW )=1057.990 E(ELEC)=-20506.268 | | E(HARM)=1006.281 E(CDIH)=8.096 E(NCS )=0.000 E(NOE )=53.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.440 E(kin)=135.492 temperature=7.533 | | Etotal =139.213 grad(E)=1.217 E(BOND)=86.013 E(ANGL)=77.662 | | E(DIHE)=1.468 E(IMPR)=1.846 E(VDW )=68.253 E(ELEC)=99.326 | | E(HARM)=24.730 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=3.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11827.190 E(kin)=3415.291 temperature=189.885 | | Etotal =-15242.481 grad(E)=22.070 E(BOND)=1358.687 E(ANGL)=964.996 | | E(DIHE)=858.773 E(IMPR)=97.187 E(VDW )=1057.076 E(ELEC)=-20557.457 | | E(HARM)=915.854 E(CDIH)=7.535 E(NCS )=0.000 E(NOE )=54.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=711.632 E(kin)=276.402 temperature=15.368 | | Etotal =530.398 grad(E)=1.772 E(BOND)=123.997 E(ANGL)=114.005 | | E(DIHE)=4.379 E(IMPR)=8.678 E(VDW )=75.956 E(ELEC)=154.560 | | E(HARM)=269.593 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=5.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11433.724 E(kin)=3568.129 temperature=198.383 | | Etotal =-15001.853 grad(E)=22.646 E(BOND)=1387.912 E(ANGL)=944.850 | | E(DIHE)=879.751 E(IMPR)=92.673 E(VDW )=973.765 E(ELEC)=-20348.163 | | E(HARM)=1003.588 E(CDIH)=6.238 E(NCS )=0.000 E(NOE )=57.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11493.283 E(kin)=3593.559 temperature=199.797 | | Etotal =-15086.842 grad(E)=22.566 E(BOND)=1396.236 E(ANGL)=988.756 | | E(DIHE)=868.465 E(IMPR)=94.985 E(VDW )=1089.958 E(ELEC)=-20514.074 | | E(HARM)=927.596 E(CDIH)=6.599 E(NCS )=0.000 E(NOE )=54.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.361 E(kin)=117.286 temperature=6.521 | | Etotal =119.153 grad(E)=1.023 E(BOND)=79.853 E(ANGL)=59.750 | | E(DIHE)=5.060 E(IMPR)=2.146 E(VDW )=70.274 E(ELEC)=88.226 | | E(HARM)=41.801 E(CDIH)=0.985 E(NCS )=0.000 E(NOE )=5.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11715.887 E(kin)=3474.714 temperature=193.189 | | Etotal =-15190.601 grad(E)=22.235 E(BOND)=1371.203 E(ANGL)=972.916 | | E(DIHE)=862.003 E(IMPR)=96.453 E(VDW )=1068.037 E(ELEC)=-20542.996 | | E(HARM)=919.768 E(CDIH)=7.223 E(NCS )=0.000 E(NOE )=54.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=602.261 E(kin)=250.159 temperature=13.908 | | Etotal =444.594 grad(E)=1.580 E(BOND)=112.645 E(ANGL)=99.901 | | E(DIHE)=6.496 E(IMPR)=7.268 E(VDW )=75.714 E(ELEC)=137.618 | | E(HARM)=221.510 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=5.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11476.728 E(kin)=3676.885 temperature=204.430 | | Etotal =-15153.613 grad(E)=21.783 E(BOND)=1394.918 E(ANGL)=926.001 | | E(DIHE)=882.070 E(IMPR)=95.364 E(VDW )=1120.873 E(ELEC)=-20526.530 | | E(HARM)=895.570 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=51.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11435.539 E(kin)=3607.716 temperature=200.584 | | Etotal =-15043.255 grad(E)=22.653 E(BOND)=1398.752 E(ANGL)=983.655 | | E(DIHE)=880.024 E(IMPR)=94.954 E(VDW )=1064.792 E(ELEC)=-20479.206 | | E(HARM)=950.599 E(CDIH)=7.042 E(NCS )=0.000 E(NOE )=56.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.869 E(kin)=83.781 temperature=4.658 | | Etotal =84.247 grad(E)=0.736 E(BOND)=63.127 E(ANGL)=42.589 | | E(DIHE)=2.630 E(IMPR)=2.269 E(VDW )=55.664 E(ELEC)=63.793 | | E(HARM)=29.950 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=4.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11645.800 E(kin)=3507.964 temperature=195.038 | | Etotal =-15153.765 grad(E)=22.340 E(BOND)=1378.090 E(ANGL)=975.601 | | E(DIHE)=866.509 E(IMPR)=96.078 E(VDW )=1067.226 E(ELEC)=-20527.049 | | E(HARM)=927.476 E(CDIH)=7.178 E(NCS )=0.000 E(NOE )=55.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=535.588 E(kin)=228.049 temperature=12.679 | | Etotal =392.546 grad(E)=1.429 E(BOND)=103.224 E(ANGL)=89.220 | | E(DIHE)=9.709 E(IMPR)=6.428 E(VDW )=71.247 E(ELEC)=126.429 | | E(HARM)=192.880 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=5.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92572 -37.10967 -3.86810 velocity [A/ps] : -0.00776 0.01438 0.00595 ang. mom. [amu A/ps] :-372265.38042 75584.24369 -29301.22204 kin. ener. [Kcal/mol] : 0.10899 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 300.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92572 -37.10967 -3.86810 velocity [A/ps] : -0.00837 0.03654 0.00798 ang. mom. [amu A/ps] : -10947.10063 -40062.13427-203534.69569 kin. ener. [Kcal/mol] : 0.52962 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92572 -37.10967 -3.86810 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10683.552 E(kin)=5365.631 temperature=298.322 | | Etotal =-16049.182 grad(E)=21.401 E(BOND)=1394.918 E(ANGL)=926.001 | | E(DIHE)=882.070 E(IMPR)=95.364 E(VDW )=1120.873 E(ELEC)=-20526.530 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=51.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7693.163 E(kin)=5155.796 temperature=286.655 | | Etotal =-12848.959 grad(E)=29.168 E(BOND)=2112.641 E(ANGL)=1439.799 | | E(DIHE)=879.287 E(IMPR)=119.038 E(VDW )=945.912 E(ELEC)=-19921.877 | | E(HARM)=1494.865 E(CDIH)=11.614 E(NCS )=0.000 E(NOE )=69.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8942.338 E(kin)=4905.280 temperature=272.727 | | Etotal =-13847.618 grad(E)=26.879 E(BOND)=1837.066 E(ANGL)=1307.880 | | E(DIHE)=880.840 E(IMPR)=104.703 E(VDW )=1102.520 E(ELEC)=-20282.316 | | E(HARM)=1132.484 E(CDIH)=9.396 E(NCS )=0.000 E(NOE )=59.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=963.492 E(kin)=235.520 temperature=13.095 | | Etotal =834.963 grad(E)=1.656 E(BOND)=146.648 E(ANGL)=124.930 | | E(DIHE)=2.932 E(IMPR)=7.445 E(VDW )=92.419 E(ELEC)=215.040 | | E(HARM)=488.261 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=4.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7823.392 E(kin)=5369.403 temperature=298.531 | | Etotal =-13192.795 grad(E)=29.449 E(BOND)=2014.043 E(ANGL)=1472.033 | | E(DIHE)=876.525 E(IMPR)=121.603 E(VDW )=1256.673 E(ELEC)=-20319.363 | | E(HARM)=1300.077 E(CDIH)=9.418 E(NCS )=0.000 E(NOE )=76.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7705.340 E(kin)=5424.694 temperature=301.605 | | Etotal =-13130.034 grad(E)=28.538 E(BOND)=2000.274 E(ANGL)=1450.018 | | E(DIHE)=876.191 E(IMPR)=123.207 E(VDW )=1073.148 E(ELEC)=-20084.378 | | E(HARM)=1358.035 E(CDIH)=9.596 E(NCS )=0.000 E(NOE )=63.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.907 E(kin)=112.081 temperature=6.232 | | Etotal =127.718 grad(E)=0.879 E(BOND)=59.477 E(ANGL)=72.484 | | E(DIHE)=0.940 E(IMPR)=3.119 E(VDW )=105.516 E(ELEC)=133.530 | | E(HARM)=42.372 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=8.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8323.839 E(kin)=5164.987 temperature=287.166 | | Etotal =-13488.826 grad(E)=27.708 E(BOND)=1918.670 E(ANGL)=1378.949 | | E(DIHE)=878.515 E(IMPR)=113.955 E(VDW )=1087.834 E(ELEC)=-20183.347 | | E(HARM)=1245.259 E(CDIH)=9.496 E(NCS )=0.000 E(NOE )=61.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=920.786 E(kin)=318.534 temperature=17.710 | | Etotal =696.756 grad(E)=1.564 E(BOND)=138.494 E(ANGL)=124.425 | | E(DIHE)=3.185 E(IMPR)=10.871 E(VDW )=100.265 E(ELEC)=204.526 | | E(HARM)=364.438 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=7.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7755.494 E(kin)=5376.444 temperature=298.923 | | Etotal =-13131.938 grad(E)=28.379 E(BOND)=1994.674 E(ANGL)=1419.751 | | E(DIHE)=874.841 E(IMPR)=108.107 E(VDW )=1071.718 E(ELEC)=-20075.116 | | E(HARM)=1411.718 E(CDIH)=5.961 E(NCS )=0.000 E(NOE )=56.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7838.727 E(kin)=5382.397 temperature=299.254 | | Etotal =-13221.124 grad(E)=28.337 E(BOND)=1979.657 E(ANGL)=1427.302 | | E(DIHE)=873.499 E(IMPR)=114.089 E(VDW )=1145.484 E(ELEC)=-20170.040 | | E(HARM)=1335.734 E(CDIH)=10.946 E(NCS )=0.000 E(NOE )=62.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.649 E(kin)=91.897 temperature=5.109 | | Etotal =104.512 grad(E)=0.754 E(BOND)=58.497 E(ANGL)=61.638 | | E(DIHE)=1.388 E(IMPR)=3.447 E(VDW )=52.835 E(ELEC)=72.741 | | E(HARM)=30.255 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=4.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8162.135 E(kin)=5237.457 temperature=291.195 | | Etotal =-13399.592 grad(E)=27.918 E(BOND)=1938.999 E(ANGL)=1395.067 | | E(DIHE)=876.843 E(IMPR)=114.000 E(VDW )=1107.050 E(ELEC)=-20178.911 | | E(HARM)=1275.418 E(CDIH)=9.979 E(NCS )=0.000 E(NOE )=61.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=786.146 E(kin)=284.537 temperature=15.820 | | Etotal =585.843 grad(E)=1.381 E(BOND)=121.467 E(ANGL)=110.032 | | E(DIHE)=3.605 E(IMPR)=9.097 E(VDW )=91.494 E(ELEC)=172.309 | | E(HARM)=301.111 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=6.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7860.793 E(kin)=5570.519 temperature=309.713 | | Etotal =-13431.312 grad(E)=27.154 E(BOND)=1918.127 E(ANGL)=1335.605 | | E(DIHE)=881.882 E(IMPR)=117.715 E(VDW )=1132.735 E(ELEC)=-20182.167 | | E(HARM)=1289.070 E(CDIH)=12.521 E(NCS )=0.000 E(NOE )=63.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7782.735 E(kin)=5417.583 temperature=301.210 | | Etotal =-13200.318 grad(E)=28.381 E(BOND)=1994.629 E(ANGL)=1421.376 | | E(DIHE)=879.584 E(IMPR)=114.091 E(VDW )=1078.382 E(ELEC)=-20134.551 | | E(HARM)=1372.802 E(CDIH)=11.122 E(NCS )=0.000 E(NOE )=62.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.831 E(kin)=84.854 temperature=4.718 | | Etotal =103.495 grad(E)=0.682 E(BOND)=49.096 E(ANGL)=51.230 | | E(DIHE)=2.785 E(IMPR)=7.028 E(VDW )=28.555 E(ELEC)=44.613 | | E(HARM)=55.512 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=6.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8067.285 E(kin)=5282.489 temperature=293.699 | | Etotal =-13349.774 grad(E)=28.034 E(BOND)=1952.907 E(ANGL)=1401.644 | | E(DIHE)=877.528 E(IMPR)=114.022 E(VDW )=1099.883 E(ELEC)=-20167.821 | | E(HARM)=1299.764 E(CDIH)=10.265 E(NCS )=0.000 E(NOE )=62.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=700.861 E(kin)=261.925 temperature=14.563 | | Etotal =517.236 grad(E)=1.260 E(BOND)=110.673 E(ANGL)=99.329 | | E(DIHE)=3.619 E(IMPR)=8.626 E(VDW )=81.464 E(ELEC)=152.100 | | E(HARM)=265.611 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=6.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92463 -37.10986 -3.87083 velocity [A/ps] : -0.02906 -0.00122 0.05258 ang. mom. [amu A/ps] : 254600.33444 91426.11651 285908.82142 kin. ener. [Kcal/mol] : 1.30153 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 400.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92463 -37.10986 -3.87083 velocity [A/ps] : -0.00441 0.00573 -0.01080 ang. mom. [amu A/ps] :-206711.09660-128572.36979-128404.87002 kin. ener. [Kcal/mol] : 0.06089 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92463 -37.10986 -3.87083 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7584.460 E(kin)=7135.923 temperature=396.747 | | Etotal =-14720.383 grad(E)=26.699 E(BOND)=1918.127 E(ANGL)=1335.605 | | E(DIHE)=881.882 E(IMPR)=117.715 E(VDW )=1132.735 E(ELEC)=-20182.167 | | E(HARM)=0.000 E(CDIH)=12.521 E(NCS )=0.000 E(NOE )=63.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3959.388 E(kin)=7003.418 temperature=389.380 | | Etotal =-10962.805 grad(E)=33.392 E(BOND)=2642.601 E(ANGL)=1913.749 | | E(DIHE)=868.631 E(IMPR)=132.838 E(VDW )=928.171 E(ELEC)=-19529.109 | | E(HARM)=2001.149 E(CDIH)=9.984 E(NCS )=0.000 E(NOE )=69.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5494.628 E(kin)=6599.368 temperature=366.916 | | Etotal =-12093.996 grad(E)=31.791 E(BOND)=2423.455 E(ANGL)=1714.223 | | E(DIHE)=877.851 E(IMPR)=119.657 E(VDW )=1096.675 E(ELEC)=-19932.996 | | E(HARM)=1525.550 E(CDIH)=13.928 E(NCS )=0.000 E(NOE )=67.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1190.983 E(kin)=278.698 temperature=15.495 | | Etotal =1047.586 grad(E)=1.668 E(BOND)=181.559 E(ANGL)=145.700 | | E(DIHE)=3.660 E(IMPR)=6.225 E(VDW )=118.830 E(ELEC)=224.567 | | E(HARM)=672.799 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=9.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4053.719 E(kin)=7174.283 temperature=398.880 | | Etotal =-11228.002 grad(E)=34.416 E(BOND)=2676.729 E(ANGL)=1953.692 | | E(DIHE)=868.324 E(IMPR)=136.551 E(VDW )=1254.451 E(ELEC)=-19920.727 | | E(HARM)=1717.971 E(CDIH)=11.322 E(NCS )=0.000 E(NOE )=73.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3945.816 E(kin)=7219.007 temperature=401.367 | | Etotal =-11164.822 grad(E)=33.612 E(BOND)=2655.510 E(ANGL)=1888.992 | | E(DIHE)=866.681 E(IMPR)=137.626 E(VDW )=1083.481 E(ELEC)=-19678.536 | | E(HARM)=1792.951 E(CDIH)=16.005 E(NCS )=0.000 E(NOE )=72.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.812 E(kin)=127.180 temperature=7.071 | | Etotal =142.764 grad(E)=0.906 E(BOND)=81.392 E(ANGL)=89.397 | | E(DIHE)=2.424 E(IMPR)=3.972 E(VDW )=79.763 E(ELEC)=108.946 | | E(HARM)=64.015 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=8.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4720.222 E(kin)=6909.187 temperature=384.141 | | Etotal =-11629.409 grad(E)=32.702 E(BOND)=2539.483 E(ANGL)=1801.608 | | E(DIHE)=872.266 E(IMPR)=128.641 E(VDW )=1090.078 E(ELEC)=-19805.766 | | E(HARM)=1659.250 E(CDIH)=14.966 E(NCS )=0.000 E(NOE )=70.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1144.647 E(kin)=378.036 temperature=21.018 | | Etotal =880.199 grad(E)=1.622 E(BOND)=182.364 E(ANGL)=149.152 | | E(DIHE)=6.389 E(IMPR)=10.391 E(VDW )=101.414 E(ELEC)=217.571 | | E(HARM)=496.240 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=9.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4115.188 E(kin)=7201.235 temperature=400.379 | | Etotal =-11316.423 grad(E)=33.311 E(BOND)=2607.478 E(ANGL)=1867.162 | | E(DIHE)=876.816 E(IMPR)=131.767 E(VDW )=1044.808 E(ELEC)=-19615.992 | | E(HARM)=1698.371 E(CDIH)=12.172 E(NCS )=0.000 E(NOE )=60.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4122.421 E(kin)=7202.391 temperature=400.443 | | Etotal =-11324.812 grad(E)=33.391 E(BOND)=2627.224 E(ANGL)=1864.572 | | E(DIHE)=873.906 E(IMPR)=126.645 E(VDW )=1113.370 E(ELEC)=-19718.611 | | E(HARM)=1706.659 E(CDIH)=13.332 E(NCS )=0.000 E(NOE )=68.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.510 E(kin)=99.280 temperature=5.520 | | Etotal =99.250 grad(E)=0.750 E(BOND)=70.932 E(ANGL)=79.329 | | E(DIHE)=2.605 E(IMPR)=4.925 E(VDW )=83.409 E(ELEC)=116.758 | | E(HARM)=21.350 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=8.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4520.955 E(kin)=7006.922 temperature=389.575 | | Etotal =-11527.877 grad(E)=32.931 E(BOND)=2568.730 E(ANGL)=1822.596 | | E(DIHE)=872.813 E(IMPR)=127.976 E(VDW )=1097.842 E(ELEC)=-19776.714 | | E(HARM)=1675.053 E(CDIH)=14.422 E(NCS )=0.000 E(NOE )=69.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=976.273 E(kin)=343.022 temperature=19.072 | | Etotal =735.120 grad(E)=1.431 E(BOND)=159.872 E(ANGL)=133.452 | | E(DIHE)=5.484 E(IMPR)=8.998 E(VDW )=96.416 E(ELEC)=194.397 | | E(HARM)=405.981 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=9.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4091.980 E(kin)=7384.537 temperature=410.570 | | Etotal =-11476.517 grad(E)=32.248 E(BOND)=2496.416 E(ANGL)=1747.509 | | E(DIHE)=874.365 E(IMPR)=131.898 E(VDW )=1099.152 E(ELEC)=-19616.542 | | E(HARM)=1702.868 E(CDIH)=11.302 E(NCS )=0.000 E(NOE )=76.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4090.136 E(kin)=7193.956 temperature=399.974 | | Etotal =-11284.092 grad(E)=33.389 E(BOND)=2619.819 E(ANGL)=1859.505 | | E(DIHE)=877.870 E(IMPR)=128.484 E(VDW )=1042.966 E(ELEC)=-19646.274 | | E(HARM)=1752.565 E(CDIH)=13.343 E(NCS )=0.000 E(NOE )=67.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.204 E(kin)=93.204 temperature=5.182 | | Etotal =95.763 grad(E)=0.658 E(BOND)=75.404 E(ANGL)=71.976 | | E(DIHE)=2.178 E(IMPR)=1.758 E(VDW )=22.960 E(ELEC)=50.161 | | E(HARM)=35.340 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=6.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4413.250 E(kin)=7053.681 temperature=392.175 | | Etotal =-11466.931 grad(E)=33.046 E(BOND)=2581.502 E(ANGL)=1831.823 | | E(DIHE)=874.077 E(IMPR)=128.103 E(VDW )=1084.123 E(ELEC)=-19744.104 | | E(HARM)=1694.431 E(CDIH)=14.152 E(NCS )=0.000 E(NOE )=68.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=865.937 E(kin)=311.414 temperature=17.314 | | Etotal =647.099 grad(E)=1.297 E(BOND)=145.190 E(ANGL)=122.097 | | E(DIHE)=5.342 E(IMPR)=7.845 E(VDW )=87.570 E(ELEC)=179.338 | | E(HARM)=353.630 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=8.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92557 -37.10685 -3.86762 velocity [A/ps] : -0.02363 -0.03558 0.00144 ang. mom. [amu A/ps] : 114595.75442 182994.43486-293161.42987 kin. ener. [Kcal/mol] : 0.65834 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 500.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92557 -37.10685 -3.86762 velocity [A/ps] : -0.05230 -0.02725 0.03812 ang. mom. [amu A/ps] : -2773.40588-321761.02427 -33631.53503 kin. ener. [Kcal/mol] : 1.77752 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92557 -37.10685 -3.86762 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4141.160 E(kin)=9038.225 temperature=502.513 | | Etotal =-13179.385 grad(E)=31.747 E(BOND)=2496.416 E(ANGL)=1747.509 | | E(DIHE)=874.365 E(IMPR)=131.898 E(VDW )=1099.152 E(ELEC)=-19616.542 | | E(HARM)=0.000 E(CDIH)=11.302 E(NCS )=0.000 E(NOE )=76.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-219.712 E(kin)=8809.195 temperature=489.779 | | Etotal =-9028.908 grad(E)=37.994 E(BOND)=3248.418 E(ANGL)=2278.275 | | E(DIHE)=861.715 E(IMPR)=155.776 E(VDW )=882.788 E(ELEC)=-19001.141 | | E(HARM)=2445.045 E(CDIH)=21.132 E(NCS )=0.000 E(NOE )=79.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2013.116 E(kin)=8347.451 temperature=464.107 | | Etotal =-10360.568 grad(E)=35.878 E(BOND)=2987.522 E(ANGL)=2110.810 | | E(DIHE)=871.458 E(IMPR)=136.775 E(VDW )=1010.213 E(ELEC)=-19377.828 | | E(HARM)=1809.618 E(CDIH)=17.898 E(NCS )=0.000 E(NOE )=72.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1330.773 E(kin)=292.791 temperature=16.279 | | Etotal =1241.961 grad(E)=1.597 E(BOND)=203.601 E(ANGL)=155.129 | | E(DIHE)=7.519 E(IMPR)=12.989 E(VDW )=102.400 E(ELEC)=241.769 | | E(HARM)=819.208 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=10.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-420.862 E(kin)=9012.072 temperature=501.059 | | Etotal =-9432.933 grad(E)=38.089 E(BOND)=3335.439 E(ANGL)=2335.680 | | E(DIHE)=864.604 E(IMPR)=145.332 E(VDW )=1110.782 E(ELEC)=-19396.967 | | E(HARM)=2056.537 E(CDIH)=26.690 E(NCS )=0.000 E(NOE )=88.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-263.027 E(kin)=9032.489 temperature=502.194 | | Etotal =-9295.516 grad(E)=37.774 E(BOND)=3264.737 E(ANGL)=2301.761 | | E(DIHE)=863.292 E(IMPR)=145.532 E(VDW )=957.714 E(ELEC)=-19037.501 | | E(HARM)=2117.568 E(CDIH)=17.408 E(NCS )=0.000 E(NOE )=73.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.815 E(kin)=95.538 temperature=5.312 | | Etotal =151.371 grad(E)=0.559 E(BOND)=110.751 E(ANGL)=72.880 | | E(DIHE)=1.365 E(IMPR)=3.498 E(VDW )=79.959 E(ELEC)=145.533 | | E(HARM)=127.639 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=7.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1138.072 E(kin)=8689.970 temperature=483.150 | | Etotal =-9828.042 grad(E)=36.826 E(BOND)=3126.129 E(ANGL)=2206.285 | | E(DIHE)=867.375 E(IMPR)=141.153 E(VDW )=983.964 E(ELEC)=-19207.664 | | E(HARM)=1963.593 E(CDIH)=17.653 E(NCS )=0.000 E(NOE )=73.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1287.119 E(kin)=405.890 temperature=22.567 | | Etotal =1032.605 grad(E)=1.527 E(BOND)=214.643 E(ANGL)=154.285 | | E(DIHE)=6.773 E(IMPR)=10.471 E(VDW )=95.544 E(ELEC)=262.244 | | E(HARM)=606.139 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=8.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-361.388 E(kin)=8969.983 temperature=498.718 | | Etotal =-9331.370 grad(E)=37.728 E(BOND)=3209.671 E(ANGL)=2364.156 | | E(DIHE)=883.406 E(IMPR)=139.703 E(VDW )=1025.398 E(ELEC)=-19186.962 | | E(HARM)=2133.984 E(CDIH)=15.438 E(NCS )=0.000 E(NOE )=83.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-435.505 E(kin)=8981.537 temperature=499.361 | | Etotal =-9417.042 grad(E)=37.582 E(BOND)=3228.262 E(ANGL)=2291.850 | | E(DIHE)=876.389 E(IMPR)=145.668 E(VDW )=1111.068 E(ELEC)=-19301.880 | | E(HARM)=2131.637 E(CDIH)=18.108 E(NCS )=0.000 E(NOE )=81.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.617 E(kin)=97.986 temperature=5.448 | | Etotal =108.256 grad(E)=0.543 E(BOND)=88.562 E(ANGL)=67.005 | | E(DIHE)=8.217 E(IMPR)=3.851 E(VDW )=66.603 E(ELEC)=73.695 | | E(HARM)=43.178 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=12.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-903.883 E(kin)=8787.159 temperature=488.554 | | Etotal =-9691.042 grad(E)=37.078 E(BOND)=3160.173 E(ANGL)=2234.807 | | E(DIHE)=870.380 E(IMPR)=142.658 E(VDW )=1026.332 E(ELEC)=-19239.070 | | E(HARM)=2019.608 E(CDIH)=17.804 E(NCS )=0.000 E(NOE )=76.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1102.154 E(kin)=363.212 temperature=20.194 | | Etotal =867.349 grad(E)=1.334 E(BOND)=188.804 E(ANGL)=137.814 | | E(DIHE)=8.435 E(IMPR)=9.087 E(VDW )=105.615 E(ELEC)=222.780 | | E(HARM)=501.830 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=11.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-401.931 E(kin)=9133.485 temperature=507.809 | | Etotal =-9535.416 grad(E)=37.200 E(BOND)=3205.826 E(ANGL)=2204.368 | | E(DIHE)=890.339 E(IMPR)=152.573 E(VDW )=1049.907 E(ELEC)=-19137.548 | | E(HARM)=2016.399 E(CDIH)=14.579 E(NCS )=0.000 E(NOE )=68.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-411.627 E(kin)=9003.232 temperature=500.567 | | Etotal =-9414.858 grad(E)=37.572 E(BOND)=3221.348 E(ANGL)=2265.733 | | E(DIHE)=884.052 E(IMPR)=150.427 E(VDW )=996.085 E(ELEC)=-19141.563 | | E(HARM)=2110.454 E(CDIH)=15.839 E(NCS )=0.000 E(NOE )=82.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.292 E(kin)=81.029 temperature=4.505 | | Etotal =79.515 grad(E)=0.377 E(BOND)=97.011 E(ANGL)=48.276 | | E(DIHE)=2.716 E(IMPR)=9.204 E(VDW )=39.973 E(ELEC)=76.394 | | E(HARM)=31.792 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=12.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-780.819 E(kin)=8841.177 temperature=491.557 | | Etotal =-9621.996 grad(E)=37.201 E(BOND)=3175.467 E(ANGL)=2242.538 | | E(DIHE)=873.798 E(IMPR)=144.600 E(VDW )=1018.770 E(ELEC)=-19214.693 | | E(HARM)=2042.319 E(CDIH)=17.313 E(NCS )=0.000 E(NOE )=77.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=978.129 E(kin)=330.662 temperature=18.384 | | Etotal =761.645 grad(E)=1.190 E(BOND)=172.597 E(ANGL)=122.501 | | E(DIHE)=9.500 E(IMPR)=9.717 E(VDW )=94.535 E(ELEC)=201.159 | | E(HARM)=436.664 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=11.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : -0.02311 0.07245 0.01417 ang. mom. [amu A/ps] : 111043.03255 277620.19964 293119.58056 kin. ener. [Kcal/mol] : 2.15761 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6034 SELRPN: 0 atoms have been selected out of 6034 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> nstep=$mdsteps.hot timest=0.004 {ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> !trajectory=1xxx_hot.dat nsavc=5 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : -0.02786 0.01457 -0.01778 ang. mom. [amu A/ps] :-497727.59644 60660.53735 -5124.34324 kin. ener. [Kcal/mol] : 0.47033 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15112 exclusions, 5043 interactions(1-4) and 10069 GB exclusions NBONDS: found 584527 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-778.241 E(kin)=8992.895 temperature=499.992 | | Etotal =-9771.136 grad(E)=36.771 E(BOND)=3205.826 E(ANGL)=2204.368 | | E(DIHE)=2671.018 E(IMPR)=152.573 E(VDW )=1049.907 E(ELEC)=-19137.548 | | E(HARM)=0.000 E(CDIH)=14.579 E(NCS )=0.000 E(NOE )=68.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-717.729 E(kin)=9012.743 temperature=501.096 | | Etotal =-9730.472 grad(E)=36.491 E(BOND)=3029.961 E(ANGL)=2443.873 | | E(DIHE)=2165.006 E(IMPR)=167.395 E(VDW )=765.463 E(ELEC)=-18427.244 | | E(HARM)=0.000 E(CDIH)=24.930 E(NCS )=0.000 E(NOE )=100.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-687.051 E(kin)=8984.928 temperature=499.549 | | Etotal =-9671.979 grad(E)=36.772 E(BOND)=3085.707 E(ANGL)=2397.388 | | E(DIHE)=2375.131 E(IMPR)=165.436 E(VDW )=1042.515 E(ELEC)=-18839.839 | | E(HARM)=0.000 E(CDIH)=19.272 E(NCS )=0.000 E(NOE )=82.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.976 E(kin)=97.904 temperature=5.443 | | Etotal =120.337 grad(E)=0.253 E(BOND)=75.804 E(ANGL)=65.433 | | E(DIHE)=130.974 E(IMPR)=6.632 E(VDW )=157.819 E(ELEC)=238.831 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=9.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1069.869 E(kin)=9131.554 temperature=507.702 | | Etotal =-10201.423 grad(E)=36.066 E(BOND)=2833.756 E(ANGL)=2464.068 | | E(DIHE)=2053.883 E(IMPR)=168.760 E(VDW )=667.884 E(ELEC)=-18505.990 | | E(HARM)=0.000 E(CDIH)=21.927 E(NCS )=0.000 E(NOE )=94.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-912.669 E(kin)=9039.621 temperature=502.590 | | Etotal =-9952.290 grad(E)=36.557 E(BOND)=3024.148 E(ANGL)=2446.710 | | E(DIHE)=2084.261 E(IMPR)=176.492 E(VDW )=640.586 E(ELEC)=-18445.677 | | E(HARM)=0.000 E(CDIH)=19.807 E(NCS )=0.000 E(NOE )=101.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.760 E(kin)=81.675 temperature=4.541 | | Etotal =134.766 grad(E)=0.259 E(BOND)=86.204 E(ANGL)=32.203 | | E(DIHE)=34.992 E(IMPR)=11.413 E(VDW )=53.766 E(ELEC)=61.026 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=13.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-799.860 E(kin)=9012.275 temperature=501.070 | | Etotal =-9812.135 grad(E)=36.665 E(BOND)=3054.928 E(ANGL)=2422.049 | | E(DIHE)=2229.696 E(IMPR)=170.964 E(VDW )=841.550 E(ELEC)=-18642.758 | | E(HARM)=0.000 E(CDIH)=19.540 E(NCS )=0.000 E(NOE )=91.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.130 E(kin)=94.212 temperature=5.238 | | Etotal =189.644 grad(E)=0.278 E(BOND)=86.811 E(ANGL)=57.161 | | E(DIHE)=174.186 E(IMPR)=10.848 E(VDW )=232.993 E(ELEC)=263.103 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=15.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1373.975 E(kin)=9087.091 temperature=505.229 | | Etotal =-10461.066 grad(E)=36.212 E(BOND)=2880.854 E(ANGL)=2488.983 | | E(DIHE)=2008.227 E(IMPR)=195.486 E(VDW )=814.132 E(ELEC)=-18966.012 | | E(HARM)=0.000 E(CDIH)=18.602 E(NCS )=0.000 E(NOE )=98.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1256.105 E(kin)=9031.218 temperature=502.123 | | Etotal =-10287.324 grad(E)=36.245 E(BOND)=2989.748 E(ANGL)=2469.298 | | E(DIHE)=2025.100 E(IMPR)=190.252 E(VDW )=738.340 E(ELEC)=-18826.148 | | E(HARM)=0.000 E(CDIH)=18.458 E(NCS )=0.000 E(NOE )=107.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.312 E(kin)=66.730 temperature=3.710 | | Etotal =101.237 grad(E)=0.215 E(BOND)=69.874 E(ANGL)=32.329 | | E(DIHE)=12.905 E(IMPR)=8.735 E(VDW )=40.678 E(ELEC)=123.101 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=7.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-951.942 E(kin)=9018.589 temperature=501.421 | | Etotal =-9970.531 grad(E)=36.525 E(BOND)=3033.201 E(ANGL)=2437.799 | | E(DIHE)=2161.497 E(IMPR)=177.393 E(VDW )=807.147 E(ELEC)=-18703.888 | | E(HARM)=0.000 E(CDIH)=19.179 E(NCS )=0.000 E(NOE )=97.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=254.873 E(kin)=86.494 temperature=4.809 | | Etotal =278.517 grad(E)=0.326 E(BOND)=87.153 E(ANGL)=54.980 | | E(DIHE)=172.002 E(IMPR)=13.658 E(VDW )=197.760 E(ELEC)=242.227 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=14.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1445.693 E(kin)=9046.615 temperature=502.979 | | Etotal =-10492.308 grad(E)=36.224 E(BOND)=2896.387 E(ANGL)=2449.660 | | E(DIHE)=2034.186 E(IMPR)=209.921 E(VDW )=801.811 E(ELEC)=-18999.215 | | E(HARM)=0.000 E(CDIH)=13.786 E(NCS )=0.000 E(NOE )=101.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1444.310 E(kin)=9001.323 temperature=500.461 | | Etotal =-10445.634 grad(E)=36.078 E(BOND)=2968.296 E(ANGL)=2504.205 | | E(DIHE)=1991.824 E(IMPR)=208.749 E(VDW )=873.655 E(ELEC)=-19130.628 | | E(HARM)=0.000 E(CDIH)=18.255 E(NCS )=0.000 E(NOE )=120.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.823 E(kin)=65.149 temperature=3.622 | | Etotal =64.246 grad(E)=0.272 E(BOND)=66.404 E(ANGL)=27.213 | | E(DIHE)=16.050 E(IMPR)=6.341 E(VDW )=40.459 E(ELEC)=72.038 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=10.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1075.034 E(kin)=9014.273 temperature=501.181 | | Etotal =-10089.307 grad(E)=36.413 E(BOND)=3016.975 E(ANGL)=2454.400 | | E(DIHE)=2119.079 E(IMPR)=185.232 E(VDW )=823.774 E(ELEC)=-18810.573 | | E(HARM)=0.000 E(CDIH)=18.948 E(NCS )=0.000 E(NOE )=102.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=307.172 E(kin)=82.024 temperature=4.560 | | Etotal =318.643 grad(E)=0.368 E(BOND)=87.115 E(ANGL)=57.263 | | E(DIHE)=166.285 E(IMPR)=18.284 E(VDW )=174.844 E(ELEC)=281.865 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=17.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1704.316 E(kin)=8983.984 temperature=499.497 | | Etotal =-10688.300 grad(E)=35.827 E(BOND)=2952.307 E(ANGL)=2472.292 | | E(DIHE)=1966.897 E(IMPR)=220.032 E(VDW )=862.330 E(ELEC)=-19298.416 | | E(HARM)=0.000 E(CDIH)=15.037 E(NCS )=0.000 E(NOE )=121.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1581.820 E(kin)=9022.105 temperature=501.616 | | Etotal =-10603.925 grad(E)=35.954 E(BOND)=2941.833 E(ANGL)=2477.643 | | E(DIHE)=1985.194 E(IMPR)=223.273 E(VDW )=789.550 E(ELEC)=-19159.884 | | E(HARM)=0.000 E(CDIH)=20.439 E(NCS )=0.000 E(NOE )=118.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.853 E(kin)=61.823 temperature=3.437 | | Etotal =97.471 grad(E)=0.186 E(BOND)=61.600 E(ANGL)=45.031 | | E(DIHE)=25.143 E(IMPR)=10.858 E(VDW )=38.740 E(ELEC)=96.948 | | E(HARM)=0.000 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=14.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1176.391 E(kin)=9015.839 temperature=501.268 | | Etotal =-10192.230 grad(E)=36.321 E(BOND)=3001.946 E(ANGL)=2459.049 | | E(DIHE)=2092.302 E(IMPR)=192.840 E(VDW )=816.929 E(ELEC)=-18880.435 | | E(HARM)=0.000 E(CDIH)=19.246 E(NCS )=0.000 E(NOE )=105.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=343.390 E(kin)=78.464 temperature=4.362 | | Etotal =354.260 grad(E)=0.386 E(BOND)=87.940 E(ANGL)=55.814 | | E(DIHE)=158.478 E(IMPR)=22.860 E(VDW )=157.936 E(ELEC)=291.481 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=17.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1816.190 E(kin)=8971.508 temperature=498.803 | | Etotal =-10787.698 grad(E)=35.571 E(BOND)=2976.005 E(ANGL)=2478.129 | | E(DIHE)=1945.366 E(IMPR)=208.494 E(VDW )=802.028 E(ELEC)=-19330.801 | | E(HARM)=0.000 E(CDIH)=17.971 E(NCS )=0.000 E(NOE )=115.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1714.455 E(kin)=9005.821 temperature=500.711 | | Etotal =-10720.277 grad(E)=35.895 E(BOND)=2937.460 E(ANGL)=2488.582 | | E(DIHE)=1957.162 E(IMPR)=217.273 E(VDW )=821.860 E(ELEC)=-19280.165 | | E(HARM)=0.000 E(CDIH)=23.136 E(NCS )=0.000 E(NOE )=114.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.619 E(kin)=49.473 temperature=2.751 | | Etotal =68.405 grad(E)=0.175 E(BOND)=49.462 E(ANGL)=39.336 | | E(DIHE)=13.733 E(IMPR)=5.380 E(VDW )=18.688 E(ELEC)=40.630 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=12.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1266.068 E(kin)=9014.170 temperature=501.175 | | Etotal =-10280.238 grad(E)=36.250 E(BOND)=2991.199 E(ANGL)=2463.971 | | E(DIHE)=2069.779 E(IMPR)=196.912 E(VDW )=817.751 E(ELEC)=-18947.057 | | E(HARM)=0.000 E(CDIH)=19.895 E(NCS )=0.000 E(NOE )=107.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=372.509 E(kin)=74.514 temperature=4.143 | | Etotal =379.592 grad(E)=0.393 E(BOND)=86.197 E(ANGL)=54.544 | | E(DIHE)=153.288 E(IMPR)=22.874 E(VDW )=144.389 E(ELEC)=305.398 | | E(HARM)=0.000 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=17.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1860.884 E(kin)=9024.833 temperature=501.768 | | Etotal =-10885.717 grad(E)=35.732 E(BOND)=2957.155 E(ANGL)=2461.222 | | E(DIHE)=1939.838 E(IMPR)=219.850 E(VDW )=715.619 E(ELEC)=-19318.543 | | E(HARM)=0.000 E(CDIH)=25.394 E(NCS )=0.000 E(NOE )=113.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1754.286 E(kin)=9000.767 temperature=500.430 | | Etotal =-10755.054 grad(E)=35.806 E(BOND)=2934.079 E(ANGL)=2511.533 | | E(DIHE)=1943.973 E(IMPR)=222.687 E(VDW )=809.657 E(ELEC)=-19311.746 | | E(HARM)=0.000 E(CDIH)=21.523 E(NCS )=0.000 E(NOE )=113.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.507 E(kin)=67.647 temperature=3.761 | | Etotal =86.901 grad(E)=0.200 E(BOND)=48.027 E(ANGL)=43.263 | | E(DIHE)=10.267 E(IMPR)=5.669 E(VDW )=35.238 E(ELEC)=48.643 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=6.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1335.814 E(kin)=9012.255 temperature=501.069 | | Etotal =-10348.069 grad(E)=36.187 E(BOND)=2983.039 E(ANGL)=2470.766 | | E(DIHE)=2051.806 E(IMPR)=200.594 E(VDW )=816.595 E(ELEC)=-18999.155 | | E(HARM)=0.000 E(CDIH)=20.127 E(NCS )=0.000 E(NOE )=108.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=385.383 E(kin)=73.722 temperature=4.099 | | Etotal =390.116 grad(E)=0.403 E(BOND)=84.247 E(ANGL)=55.627 | | E(DIHE)=148.639 E(IMPR)=23.117 E(VDW )=134.370 E(ELEC)=310.753 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=16.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1892.388 E(kin)=8951.830 temperature=497.709 | | Etotal =-10844.218 grad(E)=35.980 E(BOND)=2973.295 E(ANGL)=2379.165 | | E(DIHE)=1925.151 E(IMPR)=223.988 E(VDW )=744.308 E(ELEC)=-19228.069 | | E(HARM)=0.000 E(CDIH)=25.481 E(NCS )=0.000 E(NOE )=112.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1849.144 E(kin)=8995.660 temperature=500.146 | | Etotal =-10844.804 grad(E)=35.809 E(BOND)=2917.507 E(ANGL)=2455.563 | | E(DIHE)=1946.494 E(IMPR)=214.733 E(VDW )=762.330 E(ELEC)=-19273.738 | | E(HARM)=0.000 E(CDIH)=23.974 E(NCS )=0.000 E(NOE )=108.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.215 E(kin)=50.353 temperature=2.800 | | Etotal =56.578 grad(E)=0.207 E(BOND)=58.260 E(ANGL)=35.471 | | E(DIHE)=8.310 E(IMPR)=4.946 E(VDW )=34.313 E(ELEC)=52.612 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=8.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1399.980 E(kin)=9010.181 temperature=500.953 | | Etotal =-10410.161 grad(E)=36.140 E(BOND)=2974.847 E(ANGL)=2468.865 | | E(DIHE)=2038.642 E(IMPR)=202.362 E(VDW )=809.812 E(ELEC)=-19033.478 | | E(HARM)=0.000 E(CDIH)=20.608 E(NCS )=0.000 E(NOE )=108.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=398.611 E(kin)=71.432 temperature=3.972 | | Etotal =400.693 grad(E)=0.404 E(BOND)=84.287 E(ANGL)=53.760 | | E(DIHE)=143.365 E(IMPR)=22.193 E(VDW )=127.545 E(ELEC)=305.105 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=15.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1964.728 E(kin)=9088.875 temperature=505.329 | | Etotal =-11053.603 grad(E)=35.562 E(BOND)=2874.294 E(ANGL)=2412.369 | | E(DIHE)=1920.841 E(IMPR)=208.790 E(VDW )=691.775 E(ELEC)=-19305.316 | | E(HARM)=0.000 E(CDIH)=31.319 E(NCS )=0.000 E(NOE )=112.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1920.687 E(kin)=9005.371 temperature=500.686 | | Etotal =-10926.058 grad(E)=35.635 E(BOND)=2898.175 E(ANGL)=2465.582 | | E(DIHE)=1929.625 E(IMPR)=221.145 E(VDW )=734.765 E(ELEC)=-19304.470 | | E(HARM)=0.000 E(CDIH)=21.863 E(NCS )=0.000 E(NOE )=107.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.125 E(kin)=53.328 temperature=2.965 | | Etotal =66.884 grad(E)=0.182 E(BOND)=53.507 E(ANGL)=34.239 | | E(DIHE)=11.734 E(IMPR)=8.685 E(VDW )=21.328 E(ELEC)=44.307 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=6.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1457.836 E(kin)=9009.646 temperature=500.924 | | Etotal =-10467.483 grad(E)=36.084 E(BOND)=2966.328 E(ANGL)=2468.500 | | E(DIHE)=2026.529 E(IMPR)=204.449 E(VDW )=801.473 E(ELEC)=-19063.588 | | E(HARM)=0.000 E(CDIH)=20.748 E(NCS )=0.000 E(NOE )=108.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=410.136 E(kin)=69.670 temperature=3.874 | | Etotal =411.702 grad(E)=0.417 E(BOND)=84.933 E(ANGL)=51.965 | | E(DIHE)=139.495 E(IMPR)=21.932 E(VDW )=122.747 E(ELEC)=300.361 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=14.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1949.500 E(kin)=8983.856 temperature=499.490 | | Etotal =-10933.356 grad(E)=35.428 E(BOND)=2828.636 E(ANGL)=2480.498 | | E(DIHE)=1967.763 E(IMPR)=229.739 E(VDW )=765.911 E(ELEC)=-19339.764 | | E(HARM)=0.000 E(CDIH)=25.954 E(NCS )=0.000 E(NOE )=107.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2002.494 E(kin)=8988.232 temperature=499.733 | | Etotal =-10990.726 grad(E)=35.477 E(BOND)=2884.999 E(ANGL)=2475.305 | | E(DIHE)=1921.832 E(IMPR)=225.177 E(VDW )=701.050 E(ELEC)=-19325.606 | | E(HARM)=0.000 E(CDIH)=23.760 E(NCS )=0.000 E(NOE )=102.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.613 E(kin)=57.908 temperature=3.220 | | Etotal =72.008 grad(E)=0.189 E(BOND)=47.326 E(ANGL)=28.781 | | E(DIHE)=20.967 E(IMPR)=6.224 E(VDW )=24.221 E(ELEC)=49.819 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=7.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1512.302 E(kin)=9007.505 temperature=500.805 | | Etotal =-10519.807 grad(E)=36.023 E(BOND)=2958.195 E(ANGL)=2469.181 | | E(DIHE)=2016.060 E(IMPR)=206.522 E(VDW )=791.431 E(ELEC)=-19089.790 | | E(HARM)=0.000 E(CDIH)=21.049 E(NCS )=0.000 E(NOE )=107.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=422.264 E(kin)=68.885 temperature=3.830 | | Etotal =421.554 grad(E)=0.439 E(BOND)=85.508 E(ANGL)=50.173 | | E(DIHE)=136.175 E(IMPR)=21.805 E(VDW )=120.526 E(ELEC)=296.011 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=14.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2004.627 E(kin)=8920.466 temperature=495.965 | | Etotal =-10925.093 grad(E)=35.724 E(BOND)=2911.890 E(ANGL)=2486.542 | | E(DIHE)=1935.841 E(IMPR)=230.447 E(VDW )=586.273 E(ELEC)=-19205.734 | | E(HARM)=0.000 E(CDIH)=28.323 E(NCS )=0.000 E(NOE )=101.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2009.566 E(kin)=8998.870 temperature=500.325 | | Etotal =-11008.436 grad(E)=35.500 E(BOND)=2880.799 E(ANGL)=2468.068 | | E(DIHE)=1959.799 E(IMPR)=220.401 E(VDW )=663.853 E(ELEC)=-19327.694 | | E(HARM)=0.000 E(CDIH)=23.195 E(NCS )=0.000 E(NOE )=103.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.350 E(kin)=54.712 temperature=3.042 | | Etotal =70.231 grad(E)=0.217 E(BOND)=40.553 E(ANGL)=35.169 | | E(DIHE)=15.906 E(IMPR)=5.759 E(VDW )=40.060 E(ELEC)=54.604 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=9.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1557.508 E(kin)=9006.720 temperature=500.761 | | Etotal =-10564.228 grad(E)=35.975 E(BOND)=2951.159 E(ANGL)=2469.080 | | E(DIHE)=2010.945 E(IMPR)=207.783 E(VDW )=779.833 E(ELEC)=-19111.418 | | E(HARM)=0.000 E(CDIH)=21.244 E(NCS )=0.000 E(NOE )=107.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=427.552 E(kin)=67.764 temperature=3.768 | | Etotal =426.302 grad(E)=0.450 E(BOND)=85.390 E(ANGL)=49.000 | | E(DIHE)=130.929 E(IMPR)=21.241 E(VDW )=121.231 E(ELEC)=290.870 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=13.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2061.731 E(kin)=8977.425 temperature=499.132 | | Etotal =-11039.157 grad(E)=35.547 E(BOND)=2958.060 E(ANGL)=2468.295 | | E(DIHE)=1942.992 E(IMPR)=217.441 E(VDW )=517.629 E(ELEC)=-19266.926 | | E(HARM)=0.000 E(CDIH)=18.252 E(NCS )=0.000 E(NOE )=105.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1988.515 E(kin)=9000.824 temperature=500.433 | | Etotal =-10989.339 grad(E)=35.559 E(BOND)=2873.896 E(ANGL)=2467.670 | | E(DIHE)=1933.578 E(IMPR)=217.167 E(VDW )=549.315 E(ELEC)=-19158.134 | | E(HARM)=0.000 E(CDIH)=23.021 E(NCS )=0.000 E(NOE )=104.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.424 E(kin)=44.767 temperature=2.489 | | Etotal =59.521 grad(E)=0.187 E(BOND)=45.116 E(ANGL)=27.573 | | E(DIHE)=11.991 E(IMPR)=6.911 E(VDW )=44.470 E(ELEC)=41.986 | | E(HARM)=0.000 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=12.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1593.425 E(kin)=9006.228 temperature=500.734 | | Etotal =-10599.654 grad(E)=35.941 E(BOND)=2944.721 E(ANGL)=2468.962 | | E(DIHE)=2004.498 E(IMPR)=208.565 E(VDW )=760.623 E(ELEC)=-19115.311 | | E(HARM)=0.000 E(CDIH)=21.392 E(NCS )=0.000 E(NOE )=106.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=426.461 E(kin)=66.174 temperature=3.679 | | Etotal =425.075 grad(E)=0.449 E(BOND)=85.495 E(ANGL)=47.586 | | E(DIHE)=127.212 E(IMPR)=20.598 E(VDW )=133.027 E(ELEC)=279.049 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=13.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2258.854 E(kin)=8965.311 temperature=498.459 | | Etotal =-11224.165 grad(E)=35.312 E(BOND)=2890.204 E(ANGL)=2418.126 | | E(DIHE)=1929.261 E(IMPR)=199.907 E(VDW )=504.489 E(ELEC)=-19300.962 | | E(HARM)=0.000 E(CDIH)=16.466 E(NCS )=0.000 E(NOE )=118.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2157.869 E(kin)=9017.029 temperature=501.334 | | Etotal =-11174.897 grad(E)=35.392 E(BOND)=2861.358 E(ANGL)=2437.634 | | E(DIHE)=1939.668 E(IMPR)=207.212 E(VDW )=519.537 E(ELEC)=-19258.616 | | E(HARM)=0.000 E(CDIH)=18.754 E(NCS )=0.000 E(NOE )=99.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.035 E(kin)=51.313 temperature=2.853 | | Etotal =84.167 grad(E)=0.187 E(BOND)=38.387 E(ANGL)=47.494 | | E(DIHE)=8.256 E(IMPR)=4.405 E(VDW )=23.784 E(ELEC)=46.195 | | E(HARM)=0.000 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=8.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1636.844 E(kin)=9007.059 temperature=500.780 | | Etotal =-10643.903 grad(E)=35.898 E(BOND)=2938.308 E(ANGL)=2466.552 | | E(DIHE)=1999.511 E(IMPR)=208.461 E(VDW )=742.078 E(ELEC)=-19126.334 | | E(HARM)=0.000 E(CDIH)=21.189 E(NCS )=0.000 E(NOE )=106.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=436.934 E(kin)=65.215 temperature=3.626 | | Etotal =436.842 grad(E)=0.459 E(BOND)=85.755 E(ANGL)=48.306 | | E(DIHE)=123.458 E(IMPR)=19.831 E(VDW )=143.197 E(ELEC)=271.111 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=13.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2270.688 E(kin)=9009.735 temperature=500.929 | | Etotal =-11280.422 grad(E)=35.396 E(BOND)=2907.102 E(ANGL)=2423.359 | | E(DIHE)=1925.085 E(IMPR)=205.139 E(VDW )=565.506 E(ELEC)=-19432.229 | | E(HARM)=0.000 E(CDIH)=19.411 E(NCS )=0.000 E(NOE )=106.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2276.598 E(kin)=8995.559 temperature=500.140 | | Etotal =-11272.157 grad(E)=35.330 E(BOND)=2857.302 E(ANGL)=2400.895 | | E(DIHE)=1927.146 E(IMPR)=197.606 E(VDW )=595.415 E(ELEC)=-19385.703 | | E(HARM)=0.000 E(CDIH)=20.051 E(NCS )=0.000 E(NOE )=115.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.589 E(kin)=40.940 temperature=2.276 | | Etotal =47.723 grad(E)=0.140 E(BOND)=39.380 E(ANGL)=22.225 | | E(DIHE)=12.710 E(IMPR)=3.462 E(VDW )=29.497 E(ELEC)=45.006 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=9.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1682.541 E(kin)=9006.238 temperature=500.734 | | Etotal =-10688.778 grad(E)=35.858 E(BOND)=2932.522 E(ANGL)=2461.862 | | E(DIHE)=1994.342 E(IMPR)=207.686 E(VDW )=731.602 E(ELEC)=-19144.861 | | E(HARM)=0.000 E(CDIH)=21.108 E(NCS )=0.000 E(NOE )=106.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=452.214 E(kin)=63.857 temperature=3.550 | | Etotal =451.156 grad(E)=0.467 E(BOND)=85.876 E(ANGL)=49.880 | | E(DIHE)=120.466 E(IMPR)=19.335 E(VDW )=143.282 E(ELEC)=269.921 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=13.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2282.292 E(kin)=8964.843 temperature=498.433 | | Etotal =-11247.135 grad(E)=35.864 E(BOND)=2957.507 E(ANGL)=2415.497 | | E(DIHE)=1926.652 E(IMPR)=205.592 E(VDW )=562.030 E(ELEC)=-19452.307 | | E(HARM)=0.000 E(CDIH)=20.207 E(NCS )=0.000 E(NOE )=117.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2267.127 E(kin)=8995.004 temperature=500.110 | | Etotal =-11262.132 grad(E)=35.431 E(BOND)=2860.311 E(ANGL)=2432.970 | | E(DIHE)=1927.313 E(IMPR)=206.265 E(VDW )=598.202 E(ELEC)=-19413.042 | | E(HARM)=0.000 E(CDIH)=21.126 E(NCS )=0.000 E(NOE )=104.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.390 E(kin)=42.960 temperature=2.389 | | Etotal =48.044 grad(E)=0.205 E(BOND)=50.741 E(ANGL)=25.706 | | E(DIHE)=6.766 E(IMPR)=4.633 E(VDW )=25.512 E(ELEC)=42.187 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=8.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1721.513 E(kin)=9005.489 temperature=500.693 | | Etotal =-10727.002 grad(E)=35.829 E(BOND)=2927.708 E(ANGL)=2459.936 | | E(DIHE)=1989.873 E(IMPR)=207.591 E(VDW )=722.709 E(ELEC)=-19162.739 | | E(HARM)=0.000 E(CDIH)=21.109 E(NCS )=0.000 E(NOE )=106.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=460.620 E(kin)=62.743 temperature=3.488 | | Etotal =458.891 grad(E)=0.467 E(BOND)=85.902 E(ANGL)=49.174 | | E(DIHE)=117.589 E(IMPR)=18.721 E(VDW )=142.519 E(ELEC)=269.433 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=13.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2472.563 E(kin)=9026.645 temperature=501.869 | | Etotal =-11499.208 grad(E)=35.404 E(BOND)=2847.909 E(ANGL)=2366.839 | | E(DIHE)=1912.402 E(IMPR)=196.953 E(VDW )=473.853 E(ELEC)=-19445.095 | | E(HARM)=0.000 E(CDIH)=20.890 E(NCS )=0.000 E(NOE )=127.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2427.577 E(kin)=9017.245 temperature=501.346 | | Etotal =-11444.822 grad(E)=35.332 E(BOND)=2865.554 E(ANGL)=2410.257 | | E(DIHE)=1922.674 E(IMPR)=197.217 E(VDW )=491.515 E(ELEC)=-19462.615 | | E(HARM)=0.000 E(CDIH)=20.795 E(NCS )=0.000 E(NOE )=109.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.314 E(kin)=71.592 temperature=3.980 | | Etotal =76.631 grad(E)=0.347 E(BOND)=59.691 E(ANGL)=41.296 | | E(DIHE)=11.151 E(IMPR)=7.129 E(VDW )=22.262 E(ELEC)=37.639 | | E(HARM)=0.000 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=9.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1765.642 E(kin)=9006.224 temperature=500.733 | | Etotal =-10771.866 grad(E)=35.798 E(BOND)=2923.823 E(ANGL)=2456.831 | | E(DIHE)=1985.673 E(IMPR)=206.943 E(VDW )=708.259 E(ELEC)=-19181.482 | | E(HARM)=0.000 E(CDIH)=21.089 E(NCS )=0.000 E(NOE )=106.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=477.842 E(kin)=63.397 temperature=3.525 | | Etotal =477.471 grad(E)=0.475 E(BOND)=85.831 E(ANGL)=50.182 | | E(DIHE)=115.045 E(IMPR)=18.386 E(VDW )=149.013 E(ELEC)=270.951 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=13.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2372.536 E(kin)=9001.694 temperature=500.482 | | Etotal =-11374.231 grad(E)=35.638 E(BOND)=2874.413 E(ANGL)=2356.760 | | E(DIHE)=1918.533 E(IMPR)=209.605 E(VDW )=546.414 E(ELEC)=-19404.620 | | E(HARM)=0.000 E(CDIH)=14.823 E(NCS )=0.000 E(NOE )=109.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2383.913 E(kin)=8980.117 temperature=499.282 | | Etotal =-11364.030 grad(E)=35.447 E(BOND)=2874.784 E(ANGL)=2366.570 | | E(DIHE)=1911.173 E(IMPR)=207.092 E(VDW )=549.631 E(ELEC)=-19400.452 | | E(HARM)=0.000 E(CDIH)=23.135 E(NCS )=0.000 E(NOE )=104.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.999 E(kin)=61.115 temperature=3.398 | | Etotal =80.925 grad(E)=0.409 E(BOND)=52.493 E(ANGL)=31.271 | | E(DIHE)=9.015 E(IMPR)=6.601 E(VDW )=32.430 E(ELEC)=35.502 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=6.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1802.011 E(kin)=9004.688 temperature=500.648 | | Etotal =-10806.699 grad(E)=35.778 E(BOND)=2920.939 E(ANGL)=2451.522 | | E(DIHE)=1981.291 E(IMPR)=206.951 E(VDW )=698.928 E(ELEC)=-19194.362 | | E(HARM)=0.000 E(CDIH)=21.210 E(NCS )=0.000 E(NOE )=106.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=486.121 E(kin)=63.562 temperature=3.534 | | Etotal =484.114 grad(E)=0.479 E(BOND)=85.023 E(ANGL)=53.653 | | E(DIHE)=112.999 E(IMPR)=17.909 E(VDW )=149.512 E(ELEC)=268.001 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=12.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2488.810 E(kin)=9030.989 temperature=502.110 | | Etotal =-11519.800 grad(E)=34.739 E(BOND)=2766.915 E(ANGL)=2363.513 | | E(DIHE)=1887.388 E(IMPR)=213.289 E(VDW )=629.886 E(ELEC)=-19513.552 | | E(HARM)=0.000 E(CDIH)=19.684 E(NCS )=0.000 E(NOE )=113.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2497.915 E(kin)=9005.586 temperature=500.698 | | Etotal =-11503.501 grad(E)=35.254 E(BOND)=2852.258 E(ANGL)=2372.753 | | E(DIHE)=1890.011 E(IMPR)=199.318 E(VDW )=557.319 E(ELEC)=-19495.113 | | E(HARM)=0.000 E(CDIH)=18.933 E(NCS )=0.000 E(NOE )=101.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.929 E(kin)=51.717 temperature=2.875 | | Etotal =50.816 grad(E)=0.275 E(BOND)=56.871 E(ANGL)=27.617 | | E(DIHE)=16.506 E(IMPR)=6.028 E(VDW )=33.087 E(ELEC)=37.813 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=5.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1840.672 E(kin)=9004.738 temperature=500.651 | | Etotal =-10845.410 grad(E)=35.749 E(BOND)=2917.123 E(ANGL)=2447.146 | | E(DIHE)=1976.220 E(IMPR)=206.527 E(VDW )=691.061 E(ELEC)=-19211.071 | | E(HARM)=0.000 E(CDIH)=21.083 E(NCS )=0.000 E(NOE )=106.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=498.696 E(kin)=62.963 temperature=3.501 | | Etotal =496.956 grad(E)=0.485 E(BOND)=85.173 E(ANGL)=55.557 | | E(DIHE)=111.856 E(IMPR)=17.550 E(VDW )=149.080 E(ELEC)=269.555 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=12.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2739.429 E(kin)=9079.604 temperature=504.813 | | Etotal =-11819.034 grad(E)=34.942 E(BOND)=2807.264 E(ANGL)=2336.406 | | E(DIHE)=1884.877 E(IMPR)=199.803 E(VDW )=547.556 E(ELEC)=-19742.481 | | E(HARM)=0.000 E(CDIH)=20.190 E(NCS )=0.000 E(NOE )=127.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2566.718 E(kin)=9026.785 temperature=501.877 | | Etotal =-11593.503 grad(E)=35.190 E(BOND)=2847.572 E(ANGL)=2371.721 | | E(DIHE)=1887.341 E(IMPR)=210.132 E(VDW )=635.985 E(ELEC)=-19675.036 | | E(HARM)=0.000 E(CDIH)=20.623 E(NCS )=0.000 E(NOE )=108.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.789 E(kin)=42.825 temperature=2.381 | | Etotal =101.624 grad(E)=0.193 E(BOND)=33.961 E(ANGL)=43.110 | | E(DIHE)=7.389 E(IMPR)=4.711 E(VDW )=34.950 E(ELEC)=67.284 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=9.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1878.885 E(kin)=9005.898 temperature=500.715 | | Etotal =-10884.783 grad(E)=35.719 E(BOND)=2913.463 E(ANGL)=2443.176 | | E(DIHE)=1971.542 E(IMPR)=206.717 E(VDW )=688.162 E(ELEC)=-19235.490 | | E(HARM)=0.000 E(CDIH)=21.059 E(NCS )=0.000 E(NOE )=106.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=512.041 E(kin)=62.261 temperature=3.462 | | Etotal =512.265 grad(E)=0.490 E(BOND)=84.702 E(ANGL)=57.495 | | E(DIHE)=110.680 E(IMPR)=17.135 E(VDW )=145.845 E(ELEC)=282.502 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=12.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2666.815 E(kin)=9023.295 temperature=501.683 | | Etotal =-11690.110 grad(E)=35.404 E(BOND)=2802.821 E(ANGL)=2399.831 | | E(DIHE)=1886.435 E(IMPR)=202.715 E(VDW )=600.106 E(ELEC)=-19706.364 | | E(HARM)=0.000 E(CDIH)=32.240 E(NCS )=0.000 E(NOE )=92.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2747.489 E(kin)=8983.790 temperature=499.486 | | Etotal =-11731.280 grad(E)=35.011 E(BOND)=2818.916 E(ANGL)=2361.415 | | E(DIHE)=1882.401 E(IMPR)=198.718 E(VDW )=616.757 E(ELEC)=-19734.024 | | E(HARM)=0.000 E(CDIH)=18.109 E(NCS )=0.000 E(NOE )=106.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.333 E(kin)=52.208 temperature=2.903 | | Etotal =68.854 grad(E)=0.373 E(BOND)=44.940 E(ANGL)=44.416 | | E(DIHE)=7.246 E(IMPR)=5.593 E(VDW )=31.592 E(ELEC)=56.717 | | E(HARM)=0.000 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=8.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1922.315 E(kin)=9004.793 temperature=500.654 | | Etotal =-10927.108 grad(E)=35.684 E(BOND)=2908.735 E(ANGL)=2439.088 | | E(DIHE)=1967.085 E(IMPR)=206.317 E(VDW )=684.592 E(ELEC)=-19260.416 | | E(HARM)=0.000 E(CDIH)=20.912 E(NCS )=0.000 E(NOE )=106.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=533.843 E(kin)=61.985 temperature=3.446 | | Etotal =532.511 grad(E)=0.509 E(BOND)=85.682 E(ANGL)=59.637 | | E(DIHE)=109.625 E(IMPR)=16.838 E(VDW )=143.176 E(ELEC)=296.282 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=12.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2714.453 E(kin)=8946.353 temperature=497.405 | | Etotal =-11660.806 grad(E)=35.766 E(BOND)=2861.265 E(ANGL)=2403.406 | | E(DIHE)=1892.399 E(IMPR)=219.603 E(VDW )=615.667 E(ELEC)=-19763.473 | | E(HARM)=0.000 E(CDIH)=16.971 E(NCS )=0.000 E(NOE )=93.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2728.392 E(kin)=8999.005 temperature=500.332 | | Etotal =-11727.397 grad(E)=35.059 E(BOND)=2824.982 E(ANGL)=2404.116 | | E(DIHE)=1882.968 E(IMPR)=208.053 E(VDW )=625.868 E(ELEC)=-19794.670 | | E(HARM)=0.000 E(CDIH)=21.361 E(NCS )=0.000 E(NOE )=99.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.729 E(kin)=58.652 temperature=3.261 | | Etotal =60.152 grad(E)=0.358 E(BOND)=52.125 E(ANGL)=37.104 | | E(DIHE)=8.262 E(IMPR)=8.569 E(VDW )=19.544 E(ELEC)=33.767 | | E(HARM)=0.000 E(CDIH)=6.768 E(NCS )=0.000 E(NOE )=6.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1960.700 E(kin)=9004.517 temperature=500.639 | | Etotal =-10965.217 grad(E)=35.654 E(BOND)=2904.747 E(ANGL)=2437.423 | | E(DIHE)=1963.080 E(IMPR)=206.400 E(VDW )=681.796 E(ELEC)=-19285.857 | | E(HARM)=0.000 E(CDIH)=20.933 E(NCS )=0.000 E(NOE )=106.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=548.558 E(kin)=61.843 temperature=3.438 | | Etotal =547.067 grad(E)=0.520 E(BOND)=86.251 E(ANGL)=59.230 | | E(DIHE)=108.487 E(IMPR)=16.543 E(VDW )=140.348 E(ELEC)=310.808 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2681.346 E(kin)=9008.843 temperature=500.879 | | Etotal =-11690.190 grad(E)=35.215 E(BOND)=2769.608 E(ANGL)=2419.323 | | E(DIHE)=1866.915 E(IMPR)=210.136 E(VDW )=543.610 E(ELEC)=-19621.830 | | E(HARM)=0.000 E(CDIH)=27.244 E(NCS )=0.000 E(NOE )=94.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2669.324 E(kin)=8988.734 temperature=499.761 | | Etotal =-11658.059 grad(E)=35.118 E(BOND)=2821.202 E(ANGL)=2403.627 | | E(DIHE)=1880.198 E(IMPR)=222.215 E(VDW )=553.389 E(ELEC)=-19660.724 | | E(HARM)=0.000 E(CDIH)=21.615 E(NCS )=0.000 E(NOE )=100.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.329 E(kin)=48.013 temperature=2.669 | | Etotal =57.008 grad(E)=0.200 E(BOND)=48.259 E(ANGL)=33.191 | | E(DIHE)=11.736 E(IMPR)=6.051 E(VDW )=16.808 E(ELEC)=48.811 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=7.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1992.910 E(kin)=9003.800 temperature=500.599 | | Etotal =-10996.710 grad(E)=35.630 E(BOND)=2900.949 E(ANGL)=2435.887 | | E(DIHE)=1959.312 E(IMPR)=207.119 E(VDW )=675.959 E(ELEC)=-19302.897 | | E(HARM)=0.000 E(CDIH)=20.964 E(NCS )=0.000 E(NOE )=105.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=555.967 E(kin)=61.370 temperature=3.412 | | Etotal =553.764 grad(E)=0.522 E(BOND)=86.659 E(ANGL)=58.723 | | E(DIHE)=107.419 E(IMPR)=16.545 E(VDW )=139.752 E(ELEC)=313.714 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=12.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2594.280 E(kin)=8973.699 temperature=498.925 | | Etotal =-11567.980 grad(E)=35.222 E(BOND)=2841.344 E(ANGL)=2403.326 | | E(DIHE)=1884.312 E(IMPR)=221.499 E(VDW )=566.772 E(ELEC)=-19606.788 | | E(HARM)=0.000 E(CDIH)=21.639 E(NCS )=0.000 E(NOE )=99.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2700.436 E(kin)=8981.526 temperature=499.360 | | Etotal =-11681.962 grad(E)=35.084 E(BOND)=2824.064 E(ANGL)=2386.578 | | E(DIHE)=1873.852 E(IMPR)=209.356 E(VDW )=527.557 E(ELEC)=-19619.477 | | E(HARM)=0.000 E(CDIH)=16.914 E(NCS )=0.000 E(NOE )=99.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.822 E(kin)=46.653 temperature=2.594 | | Etotal =69.338 grad(E)=0.221 E(BOND)=42.051 E(ANGL)=34.250 | | E(DIHE)=10.736 E(IMPR)=4.995 E(VDW )=52.578 E(ELEC)=43.075 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=10.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2023.672 E(kin)=9002.831 temperature=500.545 | | Etotal =-11026.504 grad(E)=35.606 E(BOND)=2897.607 E(ANGL)=2433.743 | | E(DIHE)=1955.597 E(IMPR)=207.216 E(VDW )=669.507 E(ELEC)=-19316.661 | | E(HARM)=0.000 E(CDIH)=20.788 E(NCS )=0.000 E(NOE )=105.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=562.626 E(kin)=60.973 temperature=3.390 | | Etotal =559.517 grad(E)=0.525 E(BOND)=86.637 E(ANGL)=58.741 | | E(DIHE)=106.517 E(IMPR)=16.221 E(VDW )=140.419 E(ELEC)=313.666 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=12.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2560.815 E(kin)=8983.999 temperature=499.498 | | Etotal =-11544.814 grad(E)=35.170 E(BOND)=2835.357 E(ANGL)=2435.548 | | E(DIHE)=1901.114 E(IMPR)=204.796 E(VDW )=564.507 E(ELEC)=-19600.940 | | E(HARM)=0.000 E(CDIH)=25.895 E(NCS )=0.000 E(NOE )=88.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2589.813 E(kin)=8989.520 temperature=499.805 | | Etotal =-11579.333 grad(E)=35.136 E(BOND)=2832.355 E(ANGL)=2383.866 | | E(DIHE)=1887.061 E(IMPR)=215.681 E(VDW )=541.433 E(ELEC)=-19549.279 | | E(HARM)=0.000 E(CDIH)=18.329 E(NCS )=0.000 E(NOE )=91.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.513 E(kin)=50.221 temperature=2.792 | | Etotal =57.553 grad(E)=0.221 E(BOND)=43.464 E(ANGL)=35.157 | | E(DIHE)=14.030 E(IMPR)=5.674 E(VDW )=21.547 E(ELEC)=33.117 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=8.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2047.261 E(kin)=9002.277 temperature=500.514 | | Etotal =-11049.538 grad(E)=35.586 E(BOND)=2894.888 E(ANGL)=2431.664 | | E(DIHE)=1952.741 E(IMPR)=207.569 E(VDW )=664.170 E(ELEC)=-19326.353 | | E(HARM)=0.000 E(CDIH)=20.685 E(NCS )=0.000 E(NOE )=105.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=562.317 E(kin)=60.622 temperature=3.370 | | Etotal =558.889 grad(E)=0.524 E(BOND)=86.267 E(ANGL)=58.802 | | E(DIHE)=105.209 E(IMPR)=16.011 E(VDW )=139.894 E(ELEC)=310.633 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=12.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2568.723 E(kin)=9024.941 temperature=501.774 | | Etotal =-11593.663 grad(E)=35.216 E(BOND)=2823.071 E(ANGL)=2414.430 | | E(DIHE)=1893.636 E(IMPR)=226.590 E(VDW )=382.828 E(ELEC)=-19456.115 | | E(HARM)=0.000 E(CDIH)=19.709 E(NCS )=0.000 E(NOE )=102.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2547.101 E(kin)=8995.008 temperature=500.110 | | Etotal =-11542.109 grad(E)=35.218 E(BOND)=2839.170 E(ANGL)=2405.085 | | E(DIHE)=1887.107 E(IMPR)=213.475 E(VDW )=503.163 E(ELEC)=-19512.068 | | E(HARM)=0.000 E(CDIH)=21.384 E(NCS )=0.000 E(NOE )=100.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.919 E(kin)=51.446 temperature=2.860 | | Etotal =52.336 grad(E)=0.212 E(BOND)=35.684 E(ANGL)=31.015 | | E(DIHE)=6.678 E(IMPR)=7.886 E(VDW )=57.894 E(ELEC)=56.346 | | E(HARM)=0.000 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=5.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2067.255 E(kin)=9001.986 temperature=500.498 | | Etotal =-11069.241 grad(E)=35.572 E(BOND)=2892.659 E(ANGL)=2430.601 | | E(DIHE)=1950.116 E(IMPR)=207.805 E(VDW )=657.730 E(ELEC)=-19333.782 | | E(HARM)=0.000 E(CDIH)=20.713 E(NCS )=0.000 E(NOE )=104.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=559.609 E(kin)=60.299 temperature=3.353 | | Etotal =556.137 grad(E)=0.520 E(BOND)=85.525 E(ANGL)=58.180 | | E(DIHE)=103.891 E(IMPR)=15.809 E(VDW )=141.128 E(ELEC)=306.732 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=12.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2447.477 E(kin)=9010.639 temperature=500.979 | | Etotal =-11458.116 grad(E)=35.301 E(BOND)=2863.249 E(ANGL)=2431.764 | | E(DIHE)=1889.113 E(IMPR)=207.382 E(VDW )=378.018 E(ELEC)=-19357.587 | | E(HARM)=0.000 E(CDIH)=16.587 E(NCS )=0.000 E(NOE )=113.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2521.407 E(kin)=8977.908 temperature=499.159 | | Etotal =-11499.314 grad(E)=35.199 E(BOND)=2834.651 E(ANGL)=2435.954 | | E(DIHE)=1883.277 E(IMPR)=205.881 E(VDW )=308.596 E(ELEC)=-19288.725 | | E(HARM)=0.000 E(CDIH)=20.752 E(NCS )=0.000 E(NOE )=100.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.241 E(kin)=63.697 temperature=3.541 | | Etotal =90.239 grad(E)=0.245 E(BOND)=45.689 E(ANGL)=34.352 | | E(DIHE)=7.820 E(IMPR)=7.761 E(VDW )=37.524 E(ELEC)=105.104 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=9.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2084.722 E(kin)=9001.060 temperature=500.446 | | Etotal =-11085.782 grad(E)=35.557 E(BOND)=2890.428 E(ANGL)=2430.807 | | E(DIHE)=1947.545 E(IMPR)=207.731 E(VDW )=644.302 E(ELEC)=-19332.049 | | E(HARM)=0.000 E(CDIH)=20.715 E(NCS )=0.000 E(NOE )=104.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=555.810 E(kin)=60.610 temperature=3.370 | | Etotal =551.857 grad(E)=0.517 E(BOND)=85.076 E(ANGL)=57.456 | | E(DIHE)=102.693 E(IMPR)=15.581 E(VDW )=153.990 E(ELEC)=301.606 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=12.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2580.536 E(kin)=9026.307 temperature=501.850 | | Etotal =-11606.843 grad(E)=35.424 E(BOND)=2874.982 E(ANGL)=2374.301 | | E(DIHE)=1880.644 E(IMPR)=209.233 E(VDW )=470.622 E(ELEC)=-19540.594 | | E(HARM)=0.000 E(CDIH)=20.797 E(NCS )=0.000 E(NOE )=103.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2563.727 E(kin)=9010.890 temperature=500.993 | | Etotal =-11574.617 grad(E)=35.122 E(BOND)=2827.755 E(ANGL)=2407.841 | | E(DIHE)=1887.219 E(IMPR)=210.081 E(VDW )=399.469 E(ELEC)=-19436.214 | | E(HARM)=0.000 E(CDIH)=22.296 E(NCS )=0.000 E(NOE )=106.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.467 E(kin)=47.403 temperature=2.636 | | Etotal =57.064 grad(E)=0.215 E(BOND)=40.735 E(ANGL)=36.201 | | E(DIHE)=13.647 E(IMPR)=5.727 E(VDW )=43.643 E(ELEC)=37.765 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=6.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2102.463 E(kin)=9001.424 temperature=500.467 | | Etotal =-11103.887 grad(E)=35.541 E(BOND)=2888.107 E(ANGL)=2429.957 | | E(DIHE)=1945.311 E(IMPR)=207.818 E(VDW )=635.234 E(ELEC)=-19335.907 | | E(HARM)=0.000 E(CDIH)=20.773 E(NCS )=0.000 E(NOE )=104.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=552.967 E(kin)=60.201 temperature=3.347 | | Etotal =549.464 grad(E)=0.516 E(BOND)=84.684 E(ANGL)=56.976 | | E(DIHE)=101.449 E(IMPR)=15.336 E(VDW )=158.250 E(ELEC)=296.710 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=11.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2623.892 E(kin)=9011.450 temperature=501.024 | | Etotal =-11635.342 grad(E)=34.952 E(BOND)=2772.257 E(ANGL)=2417.490 | | E(DIHE)=1893.499 E(IMPR)=208.306 E(VDW )=446.498 E(ELEC)=-19502.959 | | E(HARM)=0.000 E(CDIH)=27.838 E(NCS )=0.000 E(NOE )=101.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2652.226 E(kin)=8996.939 temperature=500.217 | | Etotal =-11649.164 grad(E)=34.988 E(BOND)=2818.878 E(ANGL)=2408.108 | | E(DIHE)=1871.700 E(IMPR)=205.145 E(VDW )=537.570 E(ELEC)=-19619.659 | | E(HARM)=0.000 E(CDIH)=21.031 E(NCS )=0.000 E(NOE )=108.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.552 E(kin)=47.502 temperature=2.641 | | Etotal =48.145 grad(E)=0.180 E(BOND)=39.501 E(ANGL)=36.535 | | E(DIHE)=10.612 E(IMPR)=5.743 E(VDW )=52.917 E(ELEC)=61.628 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=7.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2122.098 E(kin)=9001.264 temperature=500.458 | | Etotal =-11123.361 grad(E)=35.521 E(BOND)=2885.634 E(ANGL)=2429.176 | | E(DIHE)=1942.682 E(IMPR)=207.722 E(VDW )=631.746 E(ELEC)=-19346.041 | | E(HARM)=0.000 E(CDIH)=20.783 E(NCS )=0.000 E(NOE )=104.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=552.527 E(kin)=59.800 temperature=3.325 | | Etotal =549.045 grad(E)=0.518 E(BOND)=84.475 E(ANGL)=56.519 | | E(DIHE)=100.573 E(IMPR)=15.107 E(VDW )=156.772 E(ELEC)=296.313 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=11.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2554.161 E(kin)=8936.358 temperature=496.849 | | Etotal =-11490.520 grad(E)=35.458 E(BOND)=2838.265 E(ANGL)=2406.636 | | E(DIHE)=1885.570 E(IMPR)=200.713 E(VDW )=388.485 E(ELEC)=-19327.462 | | E(HARM)=0.000 E(CDIH)=22.236 E(NCS )=0.000 E(NOE )=95.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2587.026 E(kin)=8983.727 temperature=499.483 | | Etotal =-11570.753 grad(E)=35.089 E(BOND)=2810.978 E(ANGL)=2394.655 | | E(DIHE)=1897.327 E(IMPR)=198.189 E(VDW )=382.792 E(ELEC)=-19377.767 | | E(HARM)=0.000 E(CDIH)=21.480 E(NCS )=0.000 E(NOE )=101.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.034 E(kin)=37.577 temperature=2.089 | | Etotal =37.429 grad(E)=0.184 E(BOND)=38.358 E(ANGL)=30.463 | | E(DIHE)=9.059 E(IMPR)=8.037 E(VDW )=33.827 E(ELEC)=54.517 | | E(HARM)=0.000 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=7.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2138.130 E(kin)=9000.659 temperature=500.424 | | Etotal =-11138.789 grad(E)=35.507 E(BOND)=2883.060 E(ANGL)=2427.986 | | E(DIHE)=1941.118 E(IMPR)=207.394 E(VDW )=623.161 E(ELEC)=-19347.135 | | E(HARM)=0.000 E(CDIH)=20.807 E(NCS )=0.000 E(NOE )=104.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=549.511 E(kin)=59.259 temperature=3.295 | | Etotal =545.681 grad(E)=0.516 E(BOND)=84.417 E(ANGL)=56.178 | | E(DIHE)=99.184 E(IMPR)=15.020 E(VDW )=160.726 E(ELEC)=291.392 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=11.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2599.196 E(kin)=8921.033 temperature=495.997 | | Etotal =-11520.229 grad(E)=35.262 E(BOND)=2857.775 E(ANGL)=2370.242 | | E(DIHE)=1888.767 E(IMPR)=195.109 E(VDW )=422.703 E(ELEC)=-19376.495 | | E(HARM)=0.000 E(CDIH)=20.736 E(NCS )=0.000 E(NOE )=100.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2636.239 E(kin)=8998.062 temperature=500.280 | | Etotal =-11634.300 grad(E)=35.095 E(BOND)=2817.238 E(ANGL)=2338.015 | | E(DIHE)=1882.661 E(IMPR)=201.034 E(VDW )=400.580 E(ELEC)=-19395.676 | | E(HARM)=0.000 E(CDIH)=20.899 E(NCS )=0.000 E(NOE )=100.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.708 E(kin)=58.742 temperature=3.266 | | Etotal =68.118 grad(E)=0.300 E(BOND)=43.609 E(ANGL)=41.240 | | E(DIHE)=11.040 E(IMPR)=4.677 E(VDW )=16.037 E(ELEC)=50.075 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=11.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2154.733 E(kin)=9000.572 temperature=500.419 | | Etotal =-11155.306 grad(E)=35.493 E(BOND)=2880.866 E(ANGL)=2424.987 | | E(DIHE)=1939.169 E(IMPR)=207.182 E(VDW )=615.742 E(ELEC)=-19348.753 | | E(HARM)=0.000 E(CDIH)=20.810 E(NCS )=0.000 E(NOE )=104.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=547.693 E(kin)=59.244 temperature=3.294 | | Etotal =543.974 grad(E)=0.516 E(BOND)=84.212 E(ANGL)=58.037 | | E(DIHE)=98.100 E(IMPR)=14.836 E(VDW )=163.023 E(ELEC)=286.773 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=11.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2571.579 E(kin)=9027.367 temperature=501.909 | | Etotal =-11598.946 grad(E)=34.843 E(BOND)=2854.212 E(ANGL)=2303.892 | | E(DIHE)=1871.328 E(IMPR)=190.609 E(VDW )=452.974 E(ELEC)=-19379.414 | | E(HARM)=0.000 E(CDIH)=16.383 E(NCS )=0.000 E(NOE )=91.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2580.717 E(kin)=8990.566 temperature=499.863 | | Etotal =-11571.284 grad(E)=35.170 E(BOND)=2832.040 E(ANGL)=2366.490 | | E(DIHE)=1881.489 E(IMPR)=197.757 E(VDW )=436.287 E(ELEC)=-19418.554 | | E(HARM)=0.000 E(CDIH)=21.215 E(NCS )=0.000 E(NOE )=111.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.059 E(kin)=50.405 temperature=2.802 | | Etotal =53.155 grad(E)=0.352 E(BOND)=44.489 E(ANGL)=39.643 | | E(DIHE)=10.860 E(IMPR)=8.461 E(VDW )=24.493 E(ELEC)=25.461 | | E(HARM)=0.000 E(CDIH)=7.053 E(NCS )=0.000 E(NOE )=10.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2168.475 E(kin)=9000.250 temperature=500.401 | | Etotal =-11168.724 grad(E)=35.482 E(BOND)=2879.291 E(ANGL)=2423.100 | | E(DIHE)=1937.308 E(IMPR)=206.878 E(VDW )=609.953 E(ELEC)=-19351.005 | | E(HARM)=0.000 E(CDIH)=20.823 E(NCS )=0.000 E(NOE )=104.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=544.025 E(kin)=59.006 temperature=3.281 | | Etotal =540.237 grad(E)=0.515 E(BOND)=83.673 E(ANGL)=58.456 | | E(DIHE)=97.061 E(IMPR)=14.768 E(VDW )=163.536 E(ELEC)=282.416 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=11.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2575.355 E(kin)=9007.670 temperature=500.814 | | Etotal =-11583.025 grad(E)=34.725 E(BOND)=2893.540 E(ANGL)=2245.372 | | E(DIHE)=1864.847 E(IMPR)=192.844 E(VDW )=396.433 E(ELEC)=-19299.086 | | E(HARM)=0.000 E(CDIH)=18.409 E(NCS )=0.000 E(NOE )=104.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2596.850 E(kin)=8992.810 temperature=499.988 | | Etotal =-11589.660 grad(E)=35.149 E(BOND)=2836.869 E(ANGL)=2376.887 | | E(DIHE)=1874.166 E(IMPR)=192.494 E(VDW )=451.753 E(ELEC)=-19436.471 | | E(HARM)=0.000 E(CDIH)=18.571 E(NCS )=0.000 E(NOE )=96.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.553 E(kin)=50.190 temperature=2.790 | | Etotal =54.559 grad(E)=0.346 E(BOND)=46.343 E(ANGL)=55.690 | | E(DIHE)=14.004 E(IMPR)=5.660 E(VDW )=26.731 E(ELEC)=76.636 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=8.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2181.861 E(kin)=9000.017 temperature=500.388 | | Etotal =-11181.879 grad(E)=35.472 E(BOND)=2877.965 E(ANGL)=2421.656 | | E(DIHE)=1935.335 E(IMPR)=206.428 E(VDW )=605.009 E(ELEC)=-19353.676 | | E(HARM)=0.000 E(CDIH)=20.752 E(NCS )=0.000 E(NOE )=104.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=540.632 E(kin)=58.765 temperature=3.267 | | Etotal =536.835 grad(E)=0.513 E(BOND)=83.090 E(ANGL)=58.923 | | E(DIHE)=96.194 E(IMPR)=14.783 E(VDW )=163.365 E(ELEC)=278.695 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=11.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2611.877 E(kin)=9067.098 temperature=504.118 | | Etotal =-11678.975 grad(E)=34.652 E(BOND)=2839.371 E(ANGL)=2331.491 | | E(DIHE)=1864.129 E(IMPR)=208.429 E(VDW )=557.932 E(ELEC)=-19603.460 | | E(HARM)=0.000 E(CDIH)=20.578 E(NCS )=0.000 E(NOE )=102.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2546.844 E(kin)=8999.338 temperature=500.351 | | Etotal =-11546.182 grad(E)=35.212 E(BOND)=2845.174 E(ANGL)=2396.198 | | E(DIHE)=1864.724 E(IMPR)=202.569 E(VDW )=437.027 E(ELEC)=-19419.884 | | E(HARM)=0.000 E(CDIH)=18.761 E(NCS )=0.000 E(NOE )=109.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.897 E(kin)=64.813 temperature=3.603 | | Etotal =77.173 grad(E)=0.526 E(BOND)=40.338 E(ANGL)=55.182 | | E(DIHE)=5.732 E(IMPR)=4.041 E(VDW )=55.416 E(ELEC)=112.069 | | E(HARM)=0.000 E(CDIH)=5.641 E(NCS )=0.000 E(NOE )=5.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2192.922 E(kin)=8999.997 temperature=500.387 | | Etotal =-11192.918 grad(E)=35.464 E(BOND)=2876.972 E(ANGL)=2420.884 | | E(DIHE)=1933.196 E(IMPR)=206.311 E(VDW )=599.919 E(ELEC)=-19355.682 | | E(HARM)=0.000 E(CDIH)=20.692 E(NCS )=0.000 E(NOE )=104.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=536.062 E(kin)=58.957 temperature=3.278 | | Etotal =532.484 grad(E)=0.516 E(BOND)=82.315 E(ANGL)=58.975 | | E(DIHE)=95.501 E(IMPR)=14.590 E(VDW )=163.712 E(ELEC)=275.367 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=11.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2386.559 E(kin)=9034.065 temperature=502.281 | | Etotal =-11420.624 grad(E)=35.077 E(BOND)=2850.724 E(ANGL)=2418.213 | | E(DIHE)=1870.862 E(IMPR)=194.860 E(VDW )=395.335 E(ELEC)=-19276.890 | | E(HARM)=0.000 E(CDIH)=30.742 E(NCS )=0.000 E(NOE )=95.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2495.109 E(kin)=8964.854 temperature=498.433 | | Etotal =-11459.963 grad(E)=35.301 E(BOND)=2850.261 E(ANGL)=2409.979 | | E(DIHE)=1851.712 E(IMPR)=196.751 E(VDW )=483.860 E(ELEC)=-19376.643 | | E(HARM)=0.000 E(CDIH)=22.282 E(NCS )=0.000 E(NOE )=101.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.065 E(kin)=53.987 temperature=3.002 | | Etotal =90.908 grad(E)=0.445 E(BOND)=35.458 E(ANGL)=58.933 | | E(DIHE)=11.810 E(IMPR)=5.683 E(VDW )=38.706 E(ELEC)=93.309 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=6.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2201.809 E(kin)=8998.963 temperature=500.330 | | Etotal =-11200.772 grad(E)=35.459 E(BOND)=2876.186 E(ANGL)=2420.563 | | E(DIHE)=1930.799 E(IMPR)=206.030 E(VDW )=596.505 E(ELEC)=-19356.298 | | E(HARM)=0.000 E(CDIH)=20.739 E(NCS )=0.000 E(NOE )=104.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=530.730 E(kin)=59.116 temperature=3.287 | | Etotal =526.763 grad(E)=0.515 E(BOND)=81.448 E(ANGL)=59.002 | | E(DIHE)=95.110 E(IMPR)=14.497 E(VDW )=162.610 E(ELEC)=271.782 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=11.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2424.297 E(kin)=9023.987 temperature=501.721 | | Etotal =-11448.284 grad(E)=35.615 E(BOND)=2803.836 E(ANGL)=2410.506 | | E(DIHE)=1846.505 E(IMPR)=197.423 E(VDW )=446.134 E(ELEC)=-19270.749 | | E(HARM)=0.000 E(CDIH)=19.818 E(NCS )=0.000 E(NOE )=98.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2425.398 E(kin)=9000.652 temperature=500.424 | | Etotal =-11426.050 grad(E)=35.376 E(BOND)=2852.634 E(ANGL)=2418.304 | | E(DIHE)=1870.068 E(IMPR)=196.374 E(VDW )=408.398 E(ELEC)=-19290.461 | | E(HARM)=0.000 E(CDIH)=19.730 E(NCS )=0.000 E(NOE )=98.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.194 E(kin)=57.807 temperature=3.214 | | Etotal =64.427 grad(E)=0.389 E(BOND)=37.397 E(ANGL)=45.400 | | E(DIHE)=11.721 E(IMPR)=6.681 E(VDW )=27.296 E(ELEC)=32.682 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=5.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2208.198 E(kin)=8999.011 temperature=500.332 | | Etotal =-11207.209 grad(E)=35.457 E(BOND)=2875.513 E(ANGL)=2420.499 | | E(DIHE)=1929.064 E(IMPR)=205.754 E(VDW )=591.131 E(ELEC)=-19354.417 | | E(HARM)=0.000 E(CDIH)=20.710 E(NCS )=0.000 E(NOE )=104.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=524.448 E(kin)=59.080 temperature=3.285 | | Etotal =520.652 grad(E)=0.512 E(BOND)=80.620 E(ANGL)=58.659 | | E(DIHE)=94.306 E(IMPR)=14.423 E(VDW )=163.370 E(ELEC)=268.152 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=11.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2530.325 E(kin)=8998.288 temperature=500.292 | | Etotal =-11528.613 grad(E)=35.232 E(BOND)=2794.736 E(ANGL)=2337.561 | | E(DIHE)=1879.472 E(IMPR)=193.253 E(VDW )=448.276 E(ELEC)=-19305.066 | | E(HARM)=0.000 E(CDIH)=27.587 E(NCS )=0.000 E(NOE )=95.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2518.025 E(kin)=9003.879 temperature=500.603 | | Etotal =-11521.904 grad(E)=35.291 E(BOND)=2839.865 E(ANGL)=2358.304 | | E(DIHE)=1875.607 E(IMPR)=198.041 E(VDW )=432.804 E(ELEC)=-19339.932 | | E(HARM)=0.000 E(CDIH)=19.487 E(NCS )=0.000 E(NOE )=93.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.811 E(kin)=46.711 temperature=2.597 | | Etotal =63.670 grad(E)=0.216 E(BOND)=33.336 E(ANGL)=42.603 | | E(DIHE)=14.231 E(IMPR)=4.659 E(VDW )=27.471 E(ELEC)=62.884 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=10.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2216.804 E(kin)=8999.146 temperature=500.340 | | Etotal =-11215.950 grad(E)=35.452 E(BOND)=2874.523 E(ANGL)=2418.771 | | E(DIHE)=1927.579 E(IMPR)=205.540 E(VDW )=586.733 E(ELEC)=-19354.015 | | E(HARM)=0.000 E(CDIH)=20.676 E(NCS )=0.000 E(NOE )=104.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=519.693 E(kin)=58.777 temperature=3.268 | | Etotal =516.077 grad(E)=0.506 E(BOND)=79.901 E(ANGL)=59.162 | | E(DIHE)=93.431 E(IMPR)=14.299 E(VDW )=163.237 E(ELEC)=264.620 | | E(HARM)=0.000 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=11.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2546.270 E(kin)=9081.993 temperature=504.946 | | Etotal =-11628.263 grad(E)=35.254 E(BOND)=2817.680 E(ANGL)=2300.699 | | E(DIHE)=1869.923 E(IMPR)=207.125 E(VDW )=273.480 E(ELEC)=-19209.412 | | E(HARM)=0.000 E(CDIH)=18.736 E(NCS )=0.000 E(NOE )=93.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2506.337 E(kin)=8997.737 temperature=500.262 | | Etotal =-11504.075 grad(E)=35.365 E(BOND)=2855.008 E(ANGL)=2353.307 | | E(DIHE)=1859.690 E(IMPR)=204.085 E(VDW )=397.629 E(ELEC)=-19293.637 | | E(HARM)=0.000 E(CDIH)=21.210 E(NCS )=0.000 E(NOE )=98.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.112 E(kin)=42.992 temperature=2.390 | | Etotal =47.851 grad(E)=0.135 E(BOND)=31.362 E(ANGL)=38.146 | | E(DIHE)=13.758 E(IMPR)=10.116 E(VDW )=47.907 E(ELEC)=55.777 | | E(HARM)=0.000 E(CDIH)=7.832 E(NCS )=0.000 E(NOE )=7.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2224.629 E(kin)=8999.108 temperature=500.338 | | Etotal =-11223.738 grad(E)=35.450 E(BOND)=2873.995 E(ANGL)=2417.002 | | E(DIHE)=1925.744 E(IMPR)=205.501 E(VDW )=581.622 E(ELEC)=-19352.383 | | E(HARM)=0.000 E(CDIH)=20.690 E(NCS )=0.000 E(NOE )=104.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=514.781 E(kin)=58.407 temperature=3.247 | | Etotal =511.255 grad(E)=0.500 E(BOND)=79.046 E(ANGL)=59.646 | | E(DIHE)=92.843 E(IMPR)=14.204 E(VDW )=164.100 E(ELEC)=261.364 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=11.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2367.293 E(kin)=8971.672 temperature=498.812 | | Etotal =-11338.965 grad(E)=35.372 E(BOND)=2809.002 E(ANGL)=2439.750 | | E(DIHE)=1852.170 E(IMPR)=186.997 E(VDW )=434.245 E(ELEC)=-19180.983 | | E(HARM)=0.000 E(CDIH)=13.385 E(NCS )=0.000 E(NOE )=106.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2496.969 E(kin)=8967.498 temperature=498.580 | | Etotal =-11464.468 grad(E)=35.400 E(BOND)=2853.817 E(ANGL)=2408.945 | | E(DIHE)=1868.382 E(IMPR)=199.768 E(VDW )=365.229 E(ELEC)=-19282.491 | | E(HARM)=0.000 E(CDIH)=23.062 E(NCS )=0.000 E(NOE )=98.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.375 E(kin)=54.780 temperature=3.046 | | Etotal =99.292 grad(E)=0.211 E(BOND)=43.432 E(ANGL)=46.293 | | E(DIHE)=13.334 E(IMPR)=5.402 E(VDW )=57.680 E(ELEC)=41.319 | | E(HARM)=0.000 E(CDIH)=6.422 E(NCS )=0.000 E(NOE )=12.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2231.796 E(kin)=8998.277 temperature=500.292 | | Etotal =-11230.073 grad(E)=35.449 E(BOND)=2873.464 E(ANGL)=2416.790 | | E(DIHE)=1924.235 E(IMPR)=205.350 E(VDW )=575.927 E(ELEC)=-19350.544 | | E(HARM)=0.000 E(CDIH)=20.753 E(NCS )=0.000 E(NOE )=103.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=509.980 E(kin)=58.533 temperature=3.254 | | Etotal =506.209 grad(E)=0.495 E(BOND)=78.383 E(ANGL)=59.347 | | E(DIHE)=92.098 E(IMPR)=14.073 E(VDW )=165.854 E(ELEC)=258.232 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=11.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2459.095 E(kin)=9078.189 temperature=504.735 | | Etotal =-11537.284 grad(E)=35.143 E(BOND)=2841.929 E(ANGL)=2412.631 | | E(DIHE)=1854.155 E(IMPR)=189.772 E(VDW )=342.713 E(ELEC)=-19288.320 | | E(HARM)=0.000 E(CDIH)=25.033 E(NCS )=0.000 E(NOE )=84.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2368.831 E(kin)=9008.145 temperature=500.840 | | Etotal =-11376.977 grad(E)=35.474 E(BOND)=2857.513 E(ANGL)=2424.654 | | E(DIHE)=1852.590 E(IMPR)=197.540 E(VDW )=430.757 E(ELEC)=-19263.439 | | E(HARM)=0.000 E(CDIH)=22.059 E(NCS )=0.000 E(NOE )=101.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.030 E(kin)=47.748 temperature=2.655 | | Etotal =63.953 grad(E)=0.256 E(BOND)=49.002 E(ANGL)=39.946 | | E(DIHE)=8.067 E(IMPR)=7.034 E(VDW )=44.470 E(ELEC)=68.647 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=12.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2235.310 E(kin)=8998.530 temperature=500.306 | | Etotal =-11233.839 grad(E)=35.449 E(BOND)=2873.055 E(ANGL)=2416.992 | | E(DIHE)=1922.397 E(IMPR)=205.150 E(VDW )=572.205 E(ELEC)=-19348.310 | | E(HARM)=0.000 E(CDIH)=20.786 E(NCS )=0.000 E(NOE )=103.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=503.882 E(kin)=58.302 temperature=3.242 | | Etotal =500.321 grad(E)=0.490 E(BOND)=77.810 E(ANGL)=58.942 | | E(DIHE)=91.621 E(IMPR)=13.991 E(VDW )=165.467 E(ELEC)=255.508 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=11.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2715.733 E(kin)=8904.945 temperature=495.102 | | Etotal =-11620.678 grad(E)=35.121 E(BOND)=2853.624 E(ANGL)=2411.089 | | E(DIHE)=1832.002 E(IMPR)=207.226 E(VDW )=440.889 E(ELEC)=-19498.363 | | E(HARM)=0.000 E(CDIH)=32.936 E(NCS )=0.000 E(NOE )=99.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2571.199 E(kin)=9019.988 temperature=501.499 | | Etotal =-11591.187 grad(E)=35.292 E(BOND)=2840.303 E(ANGL)=2437.739 | | E(DIHE)=1839.701 E(IMPR)=202.738 E(VDW )=388.451 E(ELEC)=-19416.092 | | E(HARM)=0.000 E(CDIH)=23.427 E(NCS )=0.000 E(NOE )=92.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.535 E(kin)=46.270 temperature=2.573 | | Etotal =81.558 grad(E)=0.209 E(BOND)=40.355 E(ANGL)=36.057 | | E(DIHE)=7.030 E(IMPR)=5.846 E(VDW )=59.651 E(ELEC)=109.307 | | E(HARM)=0.000 E(CDIH)=6.568 E(NCS )=0.000 E(NOE )=5.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2243.707 E(kin)=8999.066 temperature=500.335 | | Etotal =-11242.773 grad(E)=35.445 E(BOND)=2872.237 E(ANGL)=2417.510 | | E(DIHE)=1920.330 E(IMPR)=205.089 E(VDW )=567.611 E(ELEC)=-19350.005 | | E(HARM)=0.000 E(CDIH)=20.852 E(NCS )=0.000 E(NOE )=103.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=500.407 E(kin)=58.129 temperature=3.232 | | Etotal =497.335 grad(E)=0.486 E(BOND)=77.265 E(ANGL)=58.569 | | E(DIHE)=91.392 E(IMPR)=13.851 E(VDW )=166.153 E(ELEC)=253.106 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=11.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6034 SELRPN: 0 atoms have been selected out of 6034 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : -0.00919 -0.00246 0.03669 ang. mom. [amu A/ps] : 75585.44227 413.70750 209887.83331 kin. ener. [Kcal/mol] : 0.51800 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15112 exclusions, 5043 interactions(1-4) and 10069 GB exclusions NBONDS: found 712472 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1337.854 E(kin)=8960.571 temperature=498.195 | | Etotal =-10298.425 grad(E)=34.655 E(BOND)=2805.339 E(ANGL)=2477.402 | | E(DIHE)=3053.337 E(IMPR)=290.117 E(VDW )=440.889 E(ELEC)=-19498.363 | | E(HARM)=0.000 E(CDIH)=32.936 E(NCS )=0.000 E(NOE )=99.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1267.937 E(kin)=9040.628 temperature=502.646 | | Etotal =-10308.565 grad(E)=35.206 E(BOND)=2835.187 E(ANGL)=2417.027 | | E(DIHE)=2925.461 E(IMPR)=252.653 E(VDW )=313.486 E(ELEC)=-19177.078 | | E(HARM)=0.000 E(CDIH)=24.881 E(NCS )=0.000 E(NOE )=99.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1283.969 E(kin)=8987.898 temperature=499.715 | | Etotal =-10271.867 grad(E)=35.492 E(BOND)=2874.067 E(ANGL)=2477.090 | | E(DIHE)=2954.165 E(IMPR)=262.182 E(VDW )=375.909 E(ELEC)=-19338.064 | | E(HARM)=0.000 E(CDIH)=22.379 E(NCS )=0.000 E(NOE )=100.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.702 E(kin)=74.561 temperature=4.145 | | Etotal =82.375 grad(E)=0.531 E(BOND)=45.956 E(ANGL)=57.016 | | E(DIHE)=33.432 E(IMPR)=11.871 E(VDW )=42.499 E(ELEC)=97.479 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=12.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1176.309 E(kin)=8949.339 temperature=497.571 | | Etotal =-10125.647 grad(E)=36.308 E(BOND)=2901.114 E(ANGL)=2504.420 | | E(DIHE)=2904.430 E(IMPR)=254.485 E(VDW )=433.247 E(ELEC)=-19271.427 | | E(HARM)=0.000 E(CDIH)=26.873 E(NCS )=0.000 E(NOE )=121.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1136.810 E(kin)=8983.833 temperature=499.488 | | Etotal =-10120.642 grad(E)=35.613 E(BOND)=2883.971 E(ANGL)=2497.389 | | E(DIHE)=2919.190 E(IMPR)=248.505 E(VDW )=374.499 E(ELEC)=-19186.735 | | E(HARM)=0.000 E(CDIH)=21.858 E(NCS )=0.000 E(NOE )=120.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.748 E(kin)=75.611 temperature=4.204 | | Etotal =79.178 grad(E)=0.450 E(BOND)=51.280 E(ANGL)=52.116 | | E(DIHE)=11.964 E(IMPR)=3.514 E(VDW )=35.028 E(ELEC)=77.356 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=15.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1210.389 E(kin)=8985.865 temperature=499.601 | | Etotal =-10196.254 grad(E)=35.552 E(BOND)=2879.019 E(ANGL)=2487.239 | | E(DIHE)=2936.678 E(IMPR)=255.344 E(VDW )=375.204 E(ELEC)=-19262.400 | | E(HARM)=0.000 E(CDIH)=22.118 E(NCS )=0.000 E(NOE )=110.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=85.367 E(kin)=75.115 temperature=4.176 | | Etotal =110.656 grad(E)=0.496 E(BOND)=48.942 E(ANGL)=55.556 | | E(DIHE)=30.598 E(IMPR)=11.109 E(VDW )=38.949 E(ELEC)=116.052 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=17.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1241.988 E(kin)=8982.054 temperature=499.390 | | Etotal =-10224.042 grad(E)=35.789 E(BOND)=2858.750 E(ANGL)=2495.356 | | E(DIHE)=2963.708 E(IMPR)=212.876 E(VDW )=413.490 E(ELEC)=-19276.809 | | E(HARM)=0.000 E(CDIH)=20.331 E(NCS )=0.000 E(NOE )=88.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1218.482 E(kin)=9000.244 temperature=500.401 | | Etotal =-10218.726 grad(E)=35.554 E(BOND)=2887.533 E(ANGL)=2457.049 | | E(DIHE)=2924.779 E(IMPR)=236.950 E(VDW )=374.243 E(ELEC)=-19231.579 | | E(HARM)=0.000 E(CDIH)=22.307 E(NCS )=0.000 E(NOE )=109.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.378 E(kin)=42.796 temperature=2.379 | | Etotal =48.672 grad(E)=0.367 E(BOND)=37.350 E(ANGL)=50.182 | | E(DIHE)=22.921 E(IMPR)=11.892 E(VDW )=39.466 E(ELEC)=56.978 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=9.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1213.087 E(kin)=8990.658 temperature=499.868 | | Etotal =-10203.745 grad(E)=35.553 E(BOND)=2881.857 E(ANGL)=2477.176 | | E(DIHE)=2932.711 E(IMPR)=249.212 E(VDW )=374.884 E(ELEC)=-19252.126 | | E(HARM)=0.000 E(CDIH)=22.181 E(NCS )=0.000 E(NOE )=110.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=70.298 E(kin)=66.468 temperature=3.696 | | Etotal =95.210 grad(E)=0.457 E(BOND)=45.585 E(ANGL)=55.674 | | E(DIHE)=28.823 E(IMPR)=14.304 E(VDW )=39.125 E(ELEC)=101.351 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=15.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1330.583 E(kin)=8926.959 temperature=496.326 | | Etotal =-10257.542 grad(E)=35.644 E(BOND)=2861.739 E(ANGL)=2482.322 | | E(DIHE)=2929.523 E(IMPR)=221.647 E(VDW )=456.903 E(ELEC)=-19348.543 | | E(HARM)=0.000 E(CDIH)=17.947 E(NCS )=0.000 E(NOE )=120.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1281.913 E(kin)=9002.999 temperature=500.554 | | Etotal =-10284.912 grad(E)=35.436 E(BOND)=2885.603 E(ANGL)=2442.668 | | E(DIHE)=2953.199 E(IMPR)=221.114 E(VDW )=454.158 E(ELEC)=-19378.976 | | E(HARM)=0.000 E(CDIH)=19.860 E(NCS )=0.000 E(NOE )=117.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.961 E(kin)=53.343 temperature=2.966 | | Etotal =61.887 grad(E)=0.307 E(BOND)=36.163 E(ANGL)=42.879 | | E(DIHE)=11.387 E(IMPR)=4.871 E(VDW )=60.120 E(ELEC)=57.529 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=11.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1230.293 E(kin)=8993.743 temperature=500.040 | | Etotal =-10224.037 grad(E)=35.524 E(BOND)=2882.794 E(ANGL)=2468.549 | | E(DIHE)=2937.833 E(IMPR)=242.188 E(VDW )=394.702 E(ELEC)=-19283.839 | | E(HARM)=0.000 E(CDIH)=21.601 E(NCS )=0.000 E(NOE )=112.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=69.758 E(kin)=63.666 temperature=3.540 | | Etotal =94.823 grad(E)=0.428 E(BOND)=43.452 E(ANGL)=54.842 | | E(DIHE)=27.096 E(IMPR)=17.533 E(VDW )=56.833 E(ELEC)=107.464 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=15.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.07069 0.02999 -0.03237 ang. mom. [amu A/ps] : 270856.44180 35393.30611 -92351.54982 kin. ener. [Kcal/mol] : 2.50381 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1477.295 E(kin)=8672.539 temperature=482.181 | | Etotal =-10149.834 grad(E)=35.218 E(BOND)=2815.385 E(ANGL)=2547.726 | | E(DIHE)=2929.523 E(IMPR)=310.306 E(VDW )=456.903 E(ELEC)=-19348.543 | | E(HARM)=0.000 E(CDIH)=17.947 E(NCS )=0.000 E(NOE )=120.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2192.028 E(kin)=8666.348 temperature=481.837 | | Etotal =-10858.376 grad(E)=33.975 E(BOND)=2645.036 E(ANGL)=2327.912 | | E(DIHE)=2941.232 E(IMPR)=283.412 E(VDW )=374.625 E(ELEC)=-19536.671 | | E(HARM)=0.000 E(CDIH)=15.875 E(NCS )=0.000 E(NOE )=90.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1912.048 E(kin)=8629.752 temperature=479.802 | | Etotal =-10541.800 grad(E)=34.936 E(BOND)=2807.404 E(ANGL)=2400.338 | | E(DIHE)=2937.818 E(IMPR)=267.734 E(VDW )=451.386 E(ELEC)=-19537.138 | | E(HARM)=0.000 E(CDIH)=16.450 E(NCS )=0.000 E(NOE )=114.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=198.994 E(kin)=69.845 temperature=3.883 | | Etotal =173.609 grad(E)=0.440 E(BOND)=59.778 E(ANGL)=65.622 | | E(DIHE)=7.488 E(IMPR)=13.422 E(VDW )=75.983 E(ELEC)=86.206 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=12.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2138.117 E(kin)=8502.949 temperature=472.752 | | Etotal =-10641.065 grad(E)=34.915 E(BOND)=2815.652 E(ANGL)=2390.754 | | E(DIHE)=2928.628 E(IMPR)=276.289 E(VDW )=394.511 E(ELEC)=-19572.359 | | E(HARM)=0.000 E(CDIH)=17.144 E(NCS )=0.000 E(NOE )=108.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2155.849 E(kin)=8536.361 temperature=474.610 | | Etotal =-10692.210 grad(E)=34.663 E(BOND)=2769.894 E(ANGL)=2384.025 | | E(DIHE)=2923.718 E(IMPR)=265.664 E(VDW )=433.577 E(ELEC)=-19598.552 | | E(HARM)=0.000 E(CDIH)=16.226 E(NCS )=0.000 E(NOE )=113.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.741 E(kin)=54.640 temperature=3.038 | | Etotal =57.325 grad(E)=0.352 E(BOND)=51.923 E(ANGL)=49.833 | | E(DIHE)=8.538 E(IMPR)=10.544 E(VDW )=29.861 E(ELEC)=49.205 | | E(HARM)=0.000 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=8.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2033.948 E(kin)=8583.057 temperature=477.206 | | Etotal =-10617.005 grad(E)=34.799 E(BOND)=2788.649 E(ANGL)=2392.182 | | E(DIHE)=2930.768 E(IMPR)=266.699 E(VDW )=442.481 E(ELEC)=-19567.845 | | E(HARM)=0.000 E(CDIH)=16.338 E(NCS )=0.000 E(NOE )=113.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.746 E(kin)=78.181 temperature=4.347 | | Etotal =149.562 grad(E)=0.421 E(BOND)=59.046 E(ANGL)=58.833 | | E(DIHE)=10.686 E(IMPR)=12.114 E(VDW )=58.411 E(ELEC)=76.611 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=10.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2233.877 E(kin)=8623.590 temperature=479.460 | | Etotal =-10857.467 grad(E)=34.266 E(BOND)=2698.152 E(ANGL)=2309.089 | | E(DIHE)=2899.529 E(IMPR)=260.614 E(VDW )=432.053 E(ELEC)=-19598.755 | | E(HARM)=0.000 E(CDIH)=17.997 E(NCS )=0.000 E(NOE )=123.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2194.829 E(kin)=8557.078 temperature=475.762 | | Etotal =-10751.907 grad(E)=34.571 E(BOND)=2753.818 E(ANGL)=2357.053 | | E(DIHE)=2921.452 E(IMPR)=280.161 E(VDW )=444.875 E(ELEC)=-19639.399 | | E(HARM)=0.000 E(CDIH)=21.337 E(NCS )=0.000 E(NOE )=108.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.967 E(kin)=52.891 temperature=2.941 | | Etotal =67.963 grad(E)=0.201 E(BOND)=49.473 E(ANGL)=38.746 | | E(DIHE)=10.673 E(IMPR)=10.180 E(VDW )=43.109 E(ELEC)=79.026 | | E(HARM)=0.000 E(CDIH)=6.834 E(NCS )=0.000 E(NOE )=8.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2087.575 E(kin)=8574.397 temperature=476.724 | | Etotal =-10661.972 grad(E)=34.723 E(BOND)=2777.039 E(ANGL)=2380.472 | | E(DIHE)=2927.663 E(IMPR)=271.186 E(VDW )=443.279 E(ELEC)=-19591.696 | | E(HARM)=0.000 E(CDIH)=18.004 E(NCS )=0.000 E(NOE )=112.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.723 E(kin)=71.815 temperature=3.993 | | Etotal =143.166 grad(E)=0.378 E(BOND)=58.393 E(ANGL)=55.517 | | E(DIHE)=11.549 E(IMPR)=13.139 E(VDW )=53.808 E(ELEC)=84.453 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=10.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2142.332 E(kin)=8551.508 temperature=475.452 | | Etotal =-10693.840 grad(E)=34.770 E(BOND)=2794.553 E(ANGL)=2441.582 | | E(DIHE)=2948.179 E(IMPR)=265.423 E(VDW )=470.404 E(ELEC)=-19744.176 | | E(HARM)=0.000 E(CDIH)=24.335 E(NCS )=0.000 E(NOE )=105.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2168.374 E(kin)=8532.079 temperature=474.372 | | Etotal =-10700.453 grad(E)=34.567 E(BOND)=2756.475 E(ANGL)=2365.953 | | E(DIHE)=2933.306 E(IMPR)=266.981 E(VDW )=411.970 E(ELEC)=-19562.786 | | E(HARM)=0.000 E(CDIH)=19.048 E(NCS )=0.000 E(NOE )=108.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.601 E(kin)=46.375 temperature=2.578 | | Etotal =57.994 grad(E)=0.224 E(BOND)=53.958 E(ANGL)=40.105 | | E(DIHE)=16.280 E(IMPR)=5.824 E(VDW )=49.925 E(ELEC)=72.940 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=8.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2107.775 E(kin)=8563.818 temperature=476.136 | | Etotal =-10671.592 grad(E)=34.684 E(BOND)=2771.898 E(ANGL)=2376.842 | | E(DIHE)=2929.073 E(IMPR)=270.135 E(VDW )=435.452 E(ELEC)=-19584.469 | | E(HARM)=0.000 E(CDIH)=18.265 E(NCS )=0.000 E(NOE )=111.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.453 E(kin)=68.858 temperature=3.828 | | Etotal =128.416 grad(E)=0.353 E(BOND)=58.004 E(ANGL)=52.471 | | E(DIHE)=13.125 E(IMPR)=11.886 E(VDW )=54.575 E(ELEC)=82.680 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=10.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : -0.03233 0.01504 -0.05569 ang. mom. [amu A/ps] :-378727.96452 -93160.13393 359411.03754 kin. ener. [Kcal/mol] : 1.57645 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2437.750 E(kin)=8135.392 temperature=452.316 | | Etotal =-10573.142 grad(E)=34.334 E(BOND)=2744.731 E(ANGL)=2505.934 | | E(DIHE)=2948.179 E(IMPR)=371.592 E(VDW )=470.404 E(ELEC)=-19744.176 | | E(HARM)=0.000 E(CDIH)=24.335 E(NCS )=0.000 E(NOE )=105.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3041.628 E(kin)=8105.893 temperature=450.676 | | Etotal =-11147.521 grad(E)=33.518 E(BOND)=2600.905 E(ANGL)=2211.329 | | E(DIHE)=2930.954 E(IMPR)=305.533 E(VDW )=425.931 E(ELEC)=-19755.109 | | E(HARM)=0.000 E(CDIH)=11.277 E(NCS )=0.000 E(NOE )=121.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2843.947 E(kin)=8167.742 temperature=454.115 | | Etotal =-11011.688 grad(E)=33.621 E(BOND)=2636.744 E(ANGL)=2268.756 | | E(DIHE)=2929.992 E(IMPR)=308.879 E(VDW )=410.358 E(ELEC)=-19690.077 | | E(HARM)=0.000 E(CDIH)=18.271 E(NCS )=0.000 E(NOE )=105.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.556 E(kin)=77.768 temperature=4.324 | | Etotal =132.135 grad(E)=0.358 E(BOND)=55.133 E(ANGL)=72.555 | | E(DIHE)=9.893 E(IMPR)=17.452 E(VDW )=48.088 E(ELEC)=58.838 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=8.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3106.685 E(kin)=8073.837 temperature=448.894 | | Etotal =-11180.522 grad(E)=33.782 E(BOND)=2649.092 E(ANGL)=2238.866 | | E(DIHE)=2899.022 E(IMPR)=286.159 E(VDW )=529.909 E(ELEC)=-19885.926 | | E(HARM)=0.000 E(CDIH)=12.110 E(NCS )=0.000 E(NOE )=90.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3008.239 E(kin)=8101.097 temperature=450.410 | | Etotal =-11109.336 grad(E)=33.455 E(BOND)=2617.365 E(ANGL)=2209.010 | | E(DIHE)=2934.679 E(IMPR)=303.161 E(VDW )=503.524 E(ELEC)=-19793.081 | | E(HARM)=0.000 E(CDIH)=17.027 E(NCS )=0.000 E(NOE )=98.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.242 E(kin)=56.899 temperature=3.164 | | Etotal =78.577 grad(E)=0.239 E(BOND)=41.671 E(ANGL)=37.928 | | E(DIHE)=13.689 E(IMPR)=12.263 E(VDW )=24.012 E(ELEC)=67.503 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=14.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2926.093 E(kin)=8134.419 temperature=452.262 | | Etotal =-11060.512 grad(E)=33.538 E(BOND)=2627.054 E(ANGL)=2238.883 | | E(DIHE)=2932.336 E(IMPR)=306.020 E(VDW )=456.941 E(ELEC)=-19741.579 | | E(HARM)=0.000 E(CDIH)=17.649 E(NCS )=0.000 E(NOE )=102.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.753 E(kin)=75.849 temperature=4.217 | | Etotal =119.167 grad(E)=0.316 E(BOND)=49.819 E(ANGL)=65.144 | | E(DIHE)=12.171 E(IMPR)=15.351 E(VDW )=60.121 E(ELEC)=81.620 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=12.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3219.922 E(kin)=8184.812 temperature=455.064 | | Etotal =-11404.733 grad(E)=33.079 E(BOND)=2535.436 E(ANGL)=2116.215 | | E(DIHE)=2928.122 E(IMPR)=298.451 E(VDW )=428.613 E(ELEC)=-19845.324 | | E(HARM)=0.000 E(CDIH)=29.733 E(NCS )=0.000 E(NOE )=104.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3199.248 E(kin)=8109.599 temperature=450.882 | | Etotal =-11308.847 grad(E)=33.299 E(BOND)=2594.527 E(ANGL)=2209.397 | | E(DIHE)=2913.187 E(IMPR)=273.845 E(VDW )=494.900 E(ELEC)=-19910.229 | | E(HARM)=0.000 E(CDIH)=19.151 E(NCS )=0.000 E(NOE )=96.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.884 E(kin)=67.091 temperature=3.730 | | Etotal =67.231 grad(E)=0.420 E(BOND)=44.187 E(ANGL)=55.778 | | E(DIHE)=13.035 E(IMPR)=12.549 E(VDW )=37.356 E(ELEC)=33.225 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=5.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3017.145 E(kin)=8126.146 temperature=451.802 | | Etotal =-11143.290 grad(E)=33.458 E(BOND)=2616.212 E(ANGL)=2229.054 | | E(DIHE)=2925.953 E(IMPR)=295.295 E(VDW )=469.594 E(ELEC)=-19797.796 | | E(HARM)=0.000 E(CDIH)=18.150 E(NCS )=0.000 E(NOE )=100.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.408 E(kin)=73.978 temperature=4.113 | | Etotal =157.094 grad(E)=0.371 E(BOND)=50.404 E(ANGL)=63.714 | | E(DIHE)=15.391 E(IMPR)=20.967 E(VDW )=56.525 E(ELEC)=105.498 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=10.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3156.293 E(kin)=8147.853 temperature=453.009 | | Etotal =-11304.146 grad(E)=33.126 E(BOND)=2647.417 E(ANGL)=2170.828 | | E(DIHE)=2908.206 E(IMPR)=286.758 E(VDW )=511.081 E(ELEC)=-19958.261 | | E(HARM)=0.000 E(CDIH)=18.193 E(NCS )=0.000 E(NOE )=111.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3217.829 E(kin)=8084.263 temperature=449.474 | | Etotal =-11302.092 grad(E)=33.301 E(BOND)=2593.202 E(ANGL)=2212.484 | | E(DIHE)=2918.537 E(IMPR)=284.776 E(VDW )=511.080 E(ELEC)=-19954.011 | | E(HARM)=0.000 E(CDIH)=18.228 E(NCS )=0.000 E(NOE )=113.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.416 E(kin)=42.149 temperature=2.343 | | Etotal =54.819 grad(E)=0.153 E(BOND)=33.579 E(ANGL)=36.345 | | E(DIHE)=9.444 E(IMPR)=11.638 E(VDW )=38.500 E(ELEC)=28.077 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=8.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3067.316 E(kin)=8115.675 temperature=451.220 | | Etotal =-11182.991 grad(E)=33.419 E(BOND)=2610.459 E(ANGL)=2224.912 | | E(DIHE)=2924.099 E(IMPR)=292.665 E(VDW )=479.965 E(ELEC)=-19836.850 | | E(HARM)=0.000 E(CDIH)=18.169 E(NCS )=0.000 E(NOE )=103.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.398 E(kin)=69.840 temperature=3.883 | | Etotal =154.882 grad(E)=0.337 E(BOND)=47.818 E(ANGL)=58.535 | | E(DIHE)=14.501 E(IMPR)=19.604 E(VDW )=55.583 E(ELEC)=114.542 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=11.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.03843 0.07674 0.00477 ang. mom. [amu A/ps] : 305789.96759 241612.19512 101655.47250 kin. ener. [Kcal/mol] : 2.66419 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3425.257 E(kin)=7748.163 temperature=430.787 | | Etotal =-11173.419 grad(E)=32.810 E(BOND)=2602.192 E(ANGL)=2232.077 | | E(DIHE)=2908.206 E(IMPR)=401.461 E(VDW )=511.081 E(ELEC)=-19958.261 | | E(HARM)=0.000 E(CDIH)=18.193 E(NCS )=0.000 E(NOE )=111.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4079.451 E(kin)=7661.792 temperature=425.985 | | Etotal =-11741.242 grad(E)=32.292 E(BOND)=2506.826 E(ANGL)=2029.349 | | E(DIHE)=2919.654 E(IMPR)=303.978 E(VDW )=547.251 E(ELEC)=-20183.771 | | E(HARM)=0.000 E(CDIH)=17.335 E(NCS )=0.000 E(NOE )=118.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3868.794 E(kin)=7723.273 temperature=429.403 | | Etotal =-11592.067 grad(E)=32.316 E(BOND)=2518.685 E(ANGL)=2119.860 | | E(DIHE)=2923.747 E(IMPR)=326.873 E(VDW )=491.269 E(ELEC)=-20102.359 | | E(HARM)=0.000 E(CDIH)=18.147 E(NCS )=0.000 E(NOE )=111.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=207.085 E(kin)=67.337 temperature=3.744 | | Etotal =166.806 grad(E)=0.268 E(BOND)=41.762 E(ANGL)=55.363 | | E(DIHE)=6.967 E(IMPR)=28.660 E(VDW )=39.344 E(ELEC)=57.021 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=6.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4151.574 E(kin)=7652.452 temperature=425.466 | | Etotal =-11804.026 grad(E)=32.182 E(BOND)=2491.361 E(ANGL)=2058.699 | | E(DIHE)=2911.351 E(IMPR)=314.758 E(VDW )=580.607 E(ELEC)=-20274.809 | | E(HARM)=0.000 E(CDIH)=16.425 E(NCS )=0.000 E(NOE )=97.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4141.578 E(kin)=7652.920 temperature=425.492 | | Etotal =-11794.499 grad(E)=32.015 E(BOND)=2490.105 E(ANGL)=2068.770 | | E(DIHE)=2909.447 E(IMPR)=305.037 E(VDW )=533.431 E(ELEC)=-20218.741 | | E(HARM)=0.000 E(CDIH)=18.469 E(NCS )=0.000 E(NOE )=98.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.352 E(kin)=40.032 temperature=2.226 | | Etotal =43.454 grad(E)=0.231 E(BOND)=33.760 E(ANGL)=31.869 | | E(DIHE)=13.114 E(IMPR)=10.251 E(VDW )=23.461 E(ELEC)=25.528 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=10.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4005.186 E(kin)=7688.097 temperature=427.447 | | Etotal =-11693.283 grad(E)=32.165 E(BOND)=2504.395 E(ANGL)=2094.315 | | E(DIHE)=2916.597 E(IMPR)=315.955 E(VDW )=512.350 E(ELEC)=-20160.550 | | E(HARM)=0.000 E(CDIH)=18.308 E(NCS )=0.000 E(NOE )=105.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=201.045 E(kin)=65.619 temperature=3.648 | | Etotal =158.433 grad(E)=0.292 E(BOND)=40.572 E(ANGL)=51.893 | | E(DIHE)=12.704 E(IMPR)=24.134 E(VDW )=38.647 E(ELEC)=73.060 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=10.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4307.239 E(kin)=7655.882 temperature=425.656 | | Etotal =-11963.121 grad(E)=31.677 E(BOND)=2437.112 E(ANGL)=2058.265 | | E(DIHE)=2908.565 E(IMPR)=327.901 E(VDW )=483.714 E(ELEC)=-20305.700 | | E(HARM)=0.000 E(CDIH)=16.338 E(NCS )=0.000 E(NOE )=110.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4247.813 E(kin)=7662.507 temperature=426.025 | | Etotal =-11910.320 grad(E)=31.867 E(BOND)=2482.847 E(ANGL)=2050.714 | | E(DIHE)=2911.200 E(IMPR)=316.562 E(VDW )=566.571 E(ELEC)=-20350.912 | | E(HARM)=0.000 E(CDIH)=17.627 E(NCS )=0.000 E(NOE )=95.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.200 E(kin)=35.239 temperature=1.959 | | Etotal =67.196 grad(E)=0.184 E(BOND)=38.089 E(ANGL)=31.221 | | E(DIHE)=6.837 E(IMPR)=14.619 E(VDW )=59.675 E(ELEC)=55.016 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=8.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4086.062 E(kin)=7679.567 temperature=426.973 | | Etotal =-11765.628 grad(E)=32.066 E(BOND)=2497.212 E(ANGL)=2079.781 | | E(DIHE)=2914.798 E(IMPR)=316.157 E(VDW )=530.424 E(ELEC)=-20224.004 | | E(HARM)=0.000 E(CDIH)=18.081 E(NCS )=0.000 E(NOE )=101.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=203.474 E(kin)=58.566 temperature=3.256 | | Etotal =169.431 grad(E)=0.296 E(BOND)=41.039 E(ANGL)=50.425 | | E(DIHE)=11.386 E(IMPR)=21.439 E(VDW )=53.255 E(ELEC)=112.340 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=11.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4265.770 E(kin)=7665.606 temperature=426.197 | | Etotal =-11931.376 grad(E)=31.938 E(BOND)=2455.639 E(ANGL)=2088.829 | | E(DIHE)=2957.153 E(IMPR)=345.105 E(VDW )=485.284 E(ELEC)=-20373.500 | | E(HARM)=0.000 E(CDIH)=12.835 E(NCS )=0.000 E(NOE )=97.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4309.565 E(kin)=7640.377 temperature=424.794 | | Etotal =-11949.942 grad(E)=31.789 E(BOND)=2473.010 E(ANGL)=2057.927 | | E(DIHE)=2926.597 E(IMPR)=330.339 E(VDW )=462.703 E(ELEC)=-20319.296 | | E(HARM)=0.000 E(CDIH)=18.003 E(NCS )=0.000 E(NOE )=100.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.324 E(kin)=35.703 temperature=1.985 | | Etotal =38.672 grad(E)=0.128 E(BOND)=28.738 E(ANGL)=33.280 | | E(DIHE)=10.266 E(IMPR)=13.355 E(VDW )=18.382 E(ELEC)=23.837 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=7.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4141.938 E(kin)=7669.769 temperature=426.428 | | Etotal =-11811.707 grad(E)=31.997 E(BOND)=2491.162 E(ANGL)=2074.318 | | E(DIHE)=2917.748 E(IMPR)=319.703 E(VDW )=513.494 E(ELEC)=-20247.827 | | E(HARM)=0.000 E(CDIH)=18.062 E(NCS )=0.000 E(NOE )=101.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=201.250 E(kin)=56.384 temperature=3.135 | | Etotal =168.148 grad(E)=0.290 E(BOND)=39.742 E(ANGL)=47.681 | | E(DIHE)=12.234 E(IMPR)=20.664 E(VDW )=55.421 E(ELEC)=106.348 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=10.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : -0.05533 0.00920 -0.02455 ang. mom. [amu A/ps] : 66849.17888 163851.14817 80543.60800 kin. ener. [Kcal/mol] : 1.35172 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4650.268 E(kin)=7125.632 temperature=396.175 | | Etotal =-11775.900 grad(E)=31.700 E(BOND)=2414.138 E(ANGL)=2147.764 | | E(DIHE)=2957.153 E(IMPR)=483.147 E(VDW )=485.284 E(ELEC)=-20373.500 | | E(HARM)=0.000 E(CDIH)=12.835 E(NCS )=0.000 E(NOE )=97.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5203.124 E(kin)=7248.700 temperature=403.018 | | Etotal =-12451.824 grad(E)=30.801 E(BOND)=2313.725 E(ANGL)=1939.823 | | E(DIHE)=2924.517 E(IMPR)=325.878 E(VDW )=551.916 E(ELEC)=-20636.434 | | E(HARM)=0.000 E(CDIH)=22.284 E(NCS )=0.000 E(NOE )=106.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4926.821 E(kin)=7264.882 temperature=403.917 | | Etotal =-12191.703 grad(E)=31.320 E(BOND)=2393.177 E(ANGL)=1996.044 | | E(DIHE)=2935.804 E(IMPR)=376.584 E(VDW )=477.538 E(ELEC)=-20485.988 | | E(HARM)=0.000 E(CDIH)=18.710 E(NCS )=0.000 E(NOE )=96.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=167.297 E(kin)=52.628 temperature=2.926 | | Etotal =170.080 grad(E)=0.325 E(BOND)=44.328 E(ANGL)=47.974 | | E(DIHE)=12.622 E(IMPR)=41.608 E(VDW )=29.158 E(ELEC)=83.986 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=4.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5254.039 E(kin)=7227.506 temperature=401.839 | | Etotal =-12481.545 grad(E)=31.027 E(BOND)=2337.006 E(ANGL)=1929.339 | | E(DIHE)=2941.044 E(IMPR)=292.447 E(VDW )=553.767 E(ELEC)=-20637.146 | | E(HARM)=0.000 E(CDIH)=12.137 E(NCS )=0.000 E(NOE )=89.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5212.368 E(kin)=7200.195 temperature=400.321 | | Etotal =-12412.562 grad(E)=31.020 E(BOND)=2369.572 E(ANGL)=1926.579 | | E(DIHE)=2933.648 E(IMPR)=312.036 E(VDW )=573.361 E(ELEC)=-20641.501 | | E(HARM)=0.000 E(CDIH)=17.460 E(NCS )=0.000 E(NOE )=96.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.244 E(kin)=35.380 temperature=1.967 | | Etotal =40.936 grad(E)=0.166 E(BOND)=27.247 E(ANGL)=28.746 | | E(DIHE)=11.240 E(IMPR)=12.066 E(VDW )=13.991 E(ELEC)=19.706 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=9.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5069.594 E(kin)=7232.538 temperature=402.119 | | Etotal =-12302.132 grad(E)=31.170 E(BOND)=2381.374 E(ANGL)=1961.312 | | E(DIHE)=2934.726 E(IMPR)=344.310 E(VDW )=525.450 E(ELEC)=-20563.745 | | E(HARM)=0.000 E(CDIH)=18.085 E(NCS )=0.000 E(NOE )=96.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.815 E(kin)=55.289 temperature=3.074 | | Etotal =165.820 grad(E)=0.298 E(BOND)=38.639 E(ANGL)=52.633 | | E(DIHE)=11.999 E(IMPR)=44.497 E(VDW )=53.089 E(ELEC)=98.829 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=7.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5315.496 E(kin)=7235.352 temperature=402.275 | | Etotal =-12550.849 grad(E)=30.674 E(BOND)=2315.074 E(ANGL)=1947.651 | | E(DIHE)=2911.027 E(IMPR)=306.388 E(VDW )=642.904 E(ELEC)=-20786.146 | | E(HARM)=0.000 E(CDIH)=20.054 E(NCS )=0.000 E(NOE )=92.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5267.999 E(kin)=7202.060 temperature=400.424 | | Etotal =-12470.059 grad(E)=30.964 E(BOND)=2369.286 E(ANGL)=1939.621 | | E(DIHE)=2921.331 E(IMPR)=312.045 E(VDW )=572.322 E(ELEC)=-20691.938 | | E(HARM)=0.000 E(CDIH)=15.737 E(NCS )=0.000 E(NOE )=91.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.273 E(kin)=40.963 temperature=2.278 | | Etotal =47.808 grad(E)=0.279 E(BOND)=36.677 E(ANGL)=26.738 | | E(DIHE)=13.379 E(IMPR)=8.276 E(VDW )=32.200 E(ELEC)=56.243 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=5.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5135.729 E(kin)=7222.379 temperature=401.554 | | Etotal =-12358.108 grad(E)=31.101 E(BOND)=2377.345 E(ANGL)=1954.081 | | E(DIHE)=2930.261 E(IMPR)=333.555 E(VDW )=541.074 E(ELEC)=-20606.476 | | E(HARM)=0.000 E(CDIH)=17.302 E(NCS )=0.000 E(NOE )=94.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.508 E(kin)=52.950 temperature=2.944 | | Etotal =159.246 grad(E)=0.307 E(BOND)=38.421 E(ANGL)=46.794 | | E(DIHE)=13.983 E(IMPR)=39.676 E(VDW )=52.085 E(ELEC)=105.914 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=7.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5221.828 E(kin)=7173.655 temperature=398.845 | | Etotal =-12395.483 grad(E)=30.819 E(BOND)=2367.035 E(ANGL)=1913.172 | | E(DIHE)=2943.317 E(IMPR)=341.149 E(VDW )=589.975 E(ELEC)=-20682.439 | | E(HARM)=0.000 E(CDIH)=26.523 E(NCS )=0.000 E(NOE )=105.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5294.740 E(kin)=7180.892 temperature=399.247 | | Etotal =-12475.631 grad(E)=30.901 E(BOND)=2349.986 E(ANGL)=1948.848 | | E(DIHE)=2919.665 E(IMPR)=326.524 E(VDW )=591.296 E(ELEC)=-20734.750 | | E(HARM)=0.000 E(CDIH)=15.596 E(NCS )=0.000 E(NOE )=107.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.903 E(kin)=33.685 temperature=1.873 | | Etotal =50.641 grad(E)=0.188 E(BOND)=25.446 E(ANGL)=26.389 | | E(DIHE)=13.255 E(IMPR)=11.918 E(VDW )=28.165 E(ELEC)=43.316 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=9.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5175.482 E(kin)=7212.007 temperature=400.977 | | Etotal =-12387.489 grad(E)=31.051 E(BOND)=2370.505 E(ANGL)=1952.773 | | E(DIHE)=2927.612 E(IMPR)=331.797 E(VDW )=553.630 E(ELEC)=-20638.544 | | E(HARM)=0.000 E(CDIH)=16.876 E(NCS )=0.000 E(NOE )=97.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.892 E(kin)=52.049 temperature=2.894 | | Etotal =149.165 grad(E)=0.295 E(BOND)=37.541 E(ANGL)=42.679 | | E(DIHE)=14.547 E(IMPR)=35.006 E(VDW )=52.018 E(ELEC)=109.396 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=9.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : -0.03302 0.03073 -0.03630 ang. mom. [amu A/ps] : 139211.22123 343431.12261-195658.09215 kin. ener. [Kcal/mol] : 1.20880 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5408.548 E(kin)=6833.208 temperature=379.917 | | Etotal =-12241.757 grad(E)=30.681 E(BOND)=2329.113 E(ANGL)=1968.360 | | E(DIHE)=2943.317 E(IMPR)=477.608 E(VDW )=589.975 E(ELEC)=-20682.439 | | E(HARM)=0.000 E(CDIH)=26.523 E(NCS )=0.000 E(NOE )=105.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6110.777 E(kin)=6730.797 temperature=374.223 | | Etotal =-12841.574 grad(E)=29.742 E(BOND)=2249.687 E(ANGL)=1832.435 | | E(DIHE)=2917.003 E(IMPR)=327.736 E(VDW )=655.867 E(ELEC)=-20937.290 | | E(HARM)=0.000 E(CDIH)=17.984 E(NCS )=0.000 E(NOE )=95.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5886.204 E(kin)=6829.039 temperature=379.685 | | Etotal =-12715.243 grad(E)=30.053 E(BOND)=2268.763 E(ANGL)=1869.197 | | E(DIHE)=2915.752 E(IMPR)=346.326 E(VDW )=573.458 E(ELEC)=-20804.655 | | E(HARM)=0.000 E(CDIH)=15.041 E(NCS )=0.000 E(NOE )=100.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=223.089 E(kin)=61.843 temperature=3.438 | | Etotal =173.446 grad(E)=0.295 E(BOND)=36.937 E(ANGL)=42.213 | | E(DIHE)=15.029 E(IMPR)=30.541 E(VDW )=26.267 E(ELEC)=83.767 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=3.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6205.204 E(kin)=6783.395 temperature=377.147 | | Etotal =-12988.599 grad(E)=29.493 E(BOND)=2207.090 E(ANGL)=1805.228 | | E(DIHE)=2922.300 E(IMPR)=310.388 E(VDW )=675.163 E(ELEC)=-21020.887 | | E(HARM)=0.000 E(CDIH)=10.541 E(NCS )=0.000 E(NOE )=101.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6146.572 E(kin)=6756.822 temperature=375.670 | | Etotal =-12903.395 grad(E)=29.777 E(BOND)=2239.586 E(ANGL)=1837.432 | | E(DIHE)=2909.612 E(IMPR)=328.517 E(VDW )=630.394 E(ELEC)=-20959.198 | | E(HARM)=0.000 E(CDIH)=14.200 E(NCS )=0.000 E(NOE )=96.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.338 E(kin)=34.299 temperature=1.907 | | Etotal =44.637 grad(E)=0.151 E(BOND)=31.791 E(ANGL)=29.891 | | E(DIHE)=6.227 E(IMPR)=11.979 E(VDW )=42.142 E(ELEC)=65.339 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=4.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6016.388 E(kin)=6792.931 temperature=377.677 | | Etotal =-12809.319 grad(E)=29.915 E(BOND)=2254.175 E(ANGL)=1853.315 | | E(DIHE)=2912.682 E(IMPR)=337.422 E(VDW )=601.926 E(ELEC)=-20881.926 | | E(HARM)=0.000 E(CDIH)=14.621 E(NCS )=0.000 E(NOE )=98.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=205.509 E(kin)=61.679 temperature=3.429 | | Etotal =157.760 grad(E)=0.272 E(BOND)=37.421 E(ANGL)=39.874 | | E(DIHE)=11.906 E(IMPR)=24.848 E(VDW )=45.204 E(ELEC)=107.768 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=4.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6334.907 E(kin)=6790.299 temperature=377.531 | | Etotal =-13125.206 grad(E)=29.387 E(BOND)=2162.249 E(ANGL)=1804.423 | | E(DIHE)=2950.530 E(IMPR)=315.342 E(VDW )=617.957 E(ELEC)=-21087.086 | | E(HARM)=0.000 E(CDIH)=12.974 E(NCS )=0.000 E(NOE )=98.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6256.792 E(kin)=6761.362 temperature=375.922 | | Etotal =-13018.154 grad(E)=29.672 E(BOND)=2228.985 E(ANGL)=1811.189 | | E(DIHE)=2937.394 E(IMPR)=319.771 E(VDW )=626.983 E(ELEC)=-21056.865 | | E(HARM)=0.000 E(CDIH)=16.307 E(NCS )=0.000 E(NOE )=98.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.284 E(kin)=30.923 temperature=1.719 | | Etotal =56.633 grad(E)=0.170 E(BOND)=38.318 E(ANGL)=22.341 | | E(DIHE)=10.956 E(IMPR)=13.587 E(VDW )=25.384 E(ELEC)=34.704 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=9.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6096.523 E(kin)=6782.408 temperature=377.092 | | Etotal =-12878.930 grad(E)=29.834 E(BOND)=2245.778 E(ANGL)=1839.273 | | E(DIHE)=2920.919 E(IMPR)=331.538 E(VDW )=610.278 E(ELEC)=-20940.239 | | E(HARM)=0.000 E(CDIH)=15.183 E(NCS )=0.000 E(NOE )=98.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=204.018 E(kin)=55.465 temperature=3.084 | | Etotal =165.387 grad(E)=0.268 E(BOND)=39.547 E(ANGL)=40.258 | | E(DIHE)=16.438 E(IMPR)=23.289 E(VDW )=41.431 E(ELEC)=122.249 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=6.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6390.546 E(kin)=6712.350 temperature=373.197 | | Etotal =-13102.896 grad(E)=29.701 E(BOND)=2213.572 E(ANGL)=1856.159 | | E(DIHE)=2916.574 E(IMPR)=340.921 E(VDW )=678.775 E(ELEC)=-21210.835 | | E(HARM)=0.000 E(CDIH)=7.499 E(NCS )=0.000 E(NOE )=94.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6334.069 E(kin)=6750.656 temperature=375.327 | | Etotal =-13084.725 grad(E)=29.593 E(BOND)=2227.883 E(ANGL)=1812.665 | | E(DIHE)=2941.977 E(IMPR)=337.501 E(VDW )=658.948 E(ELEC)=-21174.789 | | E(HARM)=0.000 E(CDIH)=15.402 E(NCS )=0.000 E(NOE )=95.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.256 E(kin)=32.982 temperature=1.834 | | Etotal =47.407 grad(E)=0.126 E(BOND)=26.336 E(ANGL)=29.999 | | E(DIHE)=15.305 E(IMPR)=12.815 E(VDW )=26.472 E(ELEC)=49.752 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=7.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6155.909 E(kin)=6774.470 temperature=376.651 | | Etotal =-12930.379 grad(E)=29.774 E(BOND)=2241.304 E(ANGL)=1832.621 | | E(DIHE)=2926.184 E(IMPR)=333.029 E(VDW )=622.446 E(ELEC)=-20998.877 | | E(HARM)=0.000 E(CDIH)=15.238 E(NCS )=0.000 E(NOE )=97.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=205.080 E(kin)=52.615 temperature=2.925 | | Etotal =170.345 grad(E)=0.262 E(BOND)=37.502 E(ANGL)=39.664 | | E(DIHE)=18.557 E(IMPR)=21.319 E(VDW )=43.666 E(ELEC)=148.804 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=6.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.04580 0.05973 -0.00722 ang. mom. [amu A/ps] : 119658.58000 237026.35314-242009.08655 kin. ener. [Kcal/mol] : 2.06160 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6693.482 E(kin)=6255.309 temperature=347.786 | | Etotal =-12948.791 grad(E)=29.629 E(BOND)=2176.794 E(ANGL)=1910.673 | | E(DIHE)=2916.574 E(IMPR)=477.290 E(VDW )=678.775 E(ELEC)=-21210.835 | | E(HARM)=0.000 E(CDIH)=7.499 E(NCS )=0.000 E(NOE )=94.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7204.457 E(kin)=6376.470 temperature=354.523 | | Etotal =-13580.928 grad(E)=28.540 E(BOND)=2049.113 E(ANGL)=1716.501 | | E(DIHE)=2941.404 E(IMPR)=316.105 E(VDW )=581.408 E(ELEC)=-21292.812 | | E(HARM)=0.000 E(CDIH)=16.060 E(NCS )=0.000 E(NOE )=91.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6969.110 E(kin)=6359.754 temperature=353.593 | | Etotal =-13328.864 grad(E)=29.101 E(BOND)=2161.167 E(ANGL)=1766.159 | | E(DIHE)=2936.873 E(IMPR)=355.576 E(VDW )=648.458 E(ELEC)=-21304.807 | | E(HARM)=0.000 E(CDIH)=14.083 E(NCS )=0.000 E(NOE )=93.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.443 E(kin)=38.326 temperature=2.131 | | Etotal =166.184 grad(E)=0.243 E(BOND)=41.212 E(ANGL)=42.624 | | E(DIHE)=12.917 E(IMPR)=36.019 E(VDW )=41.794 E(ELEC)=54.794 | | E(HARM)=0.000 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=5.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7248.046 E(kin)=6339.617 temperature=352.474 | | Etotal =-13587.663 grad(E)=28.504 E(BOND)=2064.223 E(ANGL)=1756.011 | | E(DIHE)=2945.455 E(IMPR)=344.730 E(VDW )=755.935 E(ELEC)=-21559.665 | | E(HARM)=0.000 E(CDIH)=14.084 E(NCS )=0.000 E(NOE )=91.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7244.738 E(kin)=6299.257 temperature=350.230 | | Etotal =-13543.996 grad(E)=28.793 E(BOND)=2134.778 E(ANGL)=1719.446 | | E(DIHE)=2952.417 E(IMPR)=335.757 E(VDW )=639.386 E(ELEC)=-21435.218 | | E(HARM)=0.000 E(CDIH)=14.516 E(NCS )=0.000 E(NOE )=94.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.170 E(kin)=30.588 temperature=1.701 | | Etotal =33.017 grad(E)=0.157 E(BOND)=31.429 E(ANGL)=34.287 | | E(DIHE)=8.037 E(IMPR)=12.199 E(VDW )=41.365 E(ELEC)=67.121 | | E(HARM)=0.000 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=10.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7106.924 E(kin)=6329.506 temperature=351.912 | | Etotal =-13436.430 grad(E)=28.947 E(BOND)=2147.973 E(ANGL)=1742.802 | | E(DIHE)=2944.645 E(IMPR)=345.666 E(VDW )=643.922 E(ELEC)=-21370.012 | | E(HARM)=0.000 E(CDIH)=14.300 E(NCS )=0.000 E(NOE )=94.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.512 E(kin)=46.013 temperature=2.558 | | Etotal =161.009 grad(E)=0.256 E(BOND)=38.951 E(ANGL)=45.186 | | E(DIHE)=13.271 E(IMPR)=28.658 E(VDW )=41.827 E(ELEC)=89.474 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=8.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7356.765 E(kin)=6328.066 temperature=351.832 | | Etotal =-13684.831 grad(E)=28.645 E(BOND)=2111.389 E(ANGL)=1722.592 | | E(DIHE)=2919.173 E(IMPR)=337.775 E(VDW )=881.002 E(ELEC)=-21769.422 | | E(HARM)=0.000 E(CDIH)=10.341 E(NCS )=0.000 E(NOE )=102.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7338.398 E(kin)=6309.130 temperature=350.779 | | Etotal =-13647.528 grad(E)=28.671 E(BOND)=2132.114 E(ANGL)=1708.982 | | E(DIHE)=2924.599 E(IMPR)=338.622 E(VDW )=809.098 E(ELEC)=-21674.271 | | E(HARM)=0.000 E(CDIH)=12.118 E(NCS )=0.000 E(NOE )=101.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.528 E(kin)=31.453 temperature=1.749 | | Etotal =38.035 grad(E)=0.208 E(BOND)=30.272 E(ANGL)=27.137 | | E(DIHE)=10.483 E(IMPR)=17.394 E(VDW )=35.130 E(ELEC)=41.759 | | E(HARM)=0.000 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=8.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7184.082 E(kin)=6322.714 temperature=351.534 | | Etotal =-13506.796 grad(E)=28.855 E(BOND)=2142.686 E(ANGL)=1731.529 | | E(DIHE)=2937.963 E(IMPR)=343.318 E(VDW )=698.981 E(ELEC)=-21471.432 | | E(HARM)=0.000 E(CDIH)=13.573 E(NCS )=0.000 E(NOE )=96.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=187.345 E(kin)=42.819 temperature=2.381 | | Etotal =166.336 grad(E)=0.274 E(BOND)=37.052 E(ANGL)=43.137 | | E(DIHE)=15.599 E(IMPR)=25.679 E(VDW )=87.410 E(ELEC)=162.758 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=8.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7547.198 E(kin)=6265.937 temperature=348.377 | | Etotal =-13813.135 grad(E)=28.684 E(BOND)=2142.495 E(ANGL)=1714.520 | | E(DIHE)=2920.633 E(IMPR)=337.799 E(VDW )=685.552 E(ELEC)=-21722.285 | | E(HARM)=0.000 E(CDIH)=10.663 E(NCS )=0.000 E(NOE )=97.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7498.722 E(kin)=6317.148 temperature=351.225 | | Etotal =-13815.870 grad(E)=28.460 E(BOND)=2109.496 E(ANGL)=1704.801 | | E(DIHE)=2903.811 E(IMPR)=344.356 E(VDW )=771.527 E(ELEC)=-21759.635 | | E(HARM)=0.000 E(CDIH)=12.806 E(NCS )=0.000 E(NOE )=96.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.774 E(kin)=38.981 temperature=2.167 | | Etotal =53.611 grad(E)=0.154 E(BOND)=34.771 E(ANGL)=24.353 | | E(DIHE)=7.590 E(IMPR)=14.037 E(VDW )=44.284 E(ELEC)=36.218 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=5.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7262.742 E(kin)=6321.322 temperature=351.457 | | Etotal =-13584.065 grad(E)=28.756 E(BOND)=2134.389 E(ANGL)=1724.847 | | E(DIHE)=2929.425 E(IMPR)=343.578 E(VDW )=717.117 E(ELEC)=-21543.483 | | E(HARM)=0.000 E(CDIH)=13.381 E(NCS )=0.000 E(NOE )=96.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=214.102 E(kin)=41.962 temperature=2.333 | | Etotal =198.445 grad(E)=0.302 E(BOND)=39.223 E(ANGL)=40.961 | | E(DIHE)=20.386 E(IMPR)=23.324 E(VDW )=84.897 E(ELEC)=189.128 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=8.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : -0.00181 0.02342 0.00725 ang. mom. [amu A/ps] : -48195.58922 -34227.61324 -39437.03307 kin. ener. [Kcal/mol] : 0.21792 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7812.617 E(kin)=5848.825 temperature=325.186 | | Etotal =-13661.442 grad(E)=28.694 E(BOND)=2107.414 E(ANGL)=1766.174 | | E(DIHE)=2920.633 E(IMPR)=472.918 E(VDW )=685.552 E(ELEC)=-21722.285 | | E(HARM)=0.000 E(CDIH)=10.663 E(NCS )=0.000 E(NOE )=97.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8329.890 E(kin)=5849.267 temperature=325.211 | | Etotal =-14179.157 grad(E)=28.081 E(BOND)=2056.928 E(ANGL)=1649.660 | | E(DIHE)=2917.471 E(IMPR)=311.805 E(VDW )=821.023 E(ELEC)=-22040.945 | | E(HARM)=0.000 E(CDIH)=9.763 E(NCS )=0.000 E(NOE )=95.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8140.505 E(kin)=5908.920 temperature=328.528 | | Etotal =-14049.425 grad(E)=28.168 E(BOND)=2068.830 E(ANGL)=1639.579 | | E(DIHE)=2920.475 E(IMPR)=340.144 E(VDW )=719.364 E(ELEC)=-21850.923 | | E(HARM)=0.000 E(CDIH)=13.802 E(NCS )=0.000 E(NOE )=99.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=168.081 E(kin)=46.706 temperature=2.597 | | Etotal =142.431 grad(E)=0.235 E(BOND)=31.727 E(ANGL)=37.263 | | E(DIHE)=8.882 E(IMPR)=32.173 E(VDW )=29.298 E(ELEC)=84.980 | | E(HARM)=0.000 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=6.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8535.758 E(kin)=5819.316 temperature=323.546 | | Etotal =-14355.074 grad(E)=27.784 E(BOND)=2001.884 E(ANGL)=1630.964 | | E(DIHE)=2932.279 E(IMPR)=315.481 E(VDW )=905.373 E(ELEC)=-22251.341 | | E(HARM)=0.000 E(CDIH)=15.777 E(NCS )=0.000 E(NOE )=94.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8436.819 E(kin)=5869.841 temperature=326.355 | | Etotal =-14306.661 grad(E)=27.811 E(BOND)=2052.815 E(ANGL)=1599.443 | | E(DIHE)=2933.127 E(IMPR)=313.361 E(VDW )=908.148 E(ELEC)=-22223.720 | | E(HARM)=0.000 E(CDIH)=12.305 E(NCS )=0.000 E(NOE )=97.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.667 E(kin)=32.604 temperature=1.813 | | Etotal =66.539 grad(E)=0.171 E(BOND)=35.984 E(ANGL)=24.916 | | E(DIHE)=6.403 E(IMPR)=11.334 E(VDW )=26.050 E(ELEC)=89.088 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=4.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8288.662 E(kin)=5889.381 temperature=327.441 | | Etotal =-14178.043 grad(E)=27.989 E(BOND)=2060.823 E(ANGL)=1619.511 | | E(DIHE)=2926.801 E(IMPR)=326.753 E(VDW )=813.756 E(ELEC)=-22037.321 | | E(HARM)=0.000 E(CDIH)=13.053 E(NCS )=0.000 E(NOE )=98.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=195.038 E(kin)=44.766 temperature=2.489 | | Etotal =169.999 grad(E)=0.273 E(BOND)=34.855 E(ANGL)=37.515 | | E(DIHE)=9.998 E(IMPR)=27.588 E(VDW )=98.378 E(ELEC)=205.727 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=5.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8606.335 E(kin)=5873.674 temperature=326.568 | | Etotal =-14480.009 grad(E)=27.556 E(BOND)=2028.009 E(ANGL)=1579.959 | | E(DIHE)=2921.713 E(IMPR)=315.641 E(VDW )=852.031 E(ELEC)=-22279.790 | | E(HARM)=0.000 E(CDIH)=14.960 E(NCS )=0.000 E(NOE )=87.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8564.412 E(kin)=5855.638 temperature=325.565 | | Etotal =-14420.050 grad(E)=27.627 E(BOND)=2028.980 E(ANGL)=1594.354 | | E(DIHE)=2931.940 E(IMPR)=307.663 E(VDW )=890.168 E(ELEC)=-22280.193 | | E(HARM)=0.000 E(CDIH)=13.631 E(NCS )=0.000 E(NOE )=93.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.080 E(kin)=32.021 temperature=1.780 | | Etotal =41.910 grad(E)=0.118 E(BOND)=22.694 E(ANGL)=18.681 | | E(DIHE)=6.015 E(IMPR)=12.388 E(VDW )=33.252 E(ELEC)=42.448 | | E(HARM)=0.000 E(CDIH)=3.152 E(NCS )=0.000 E(NOE )=7.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8380.579 E(kin)=5878.133 temperature=326.816 | | Etotal =-14258.712 grad(E)=27.869 E(BOND)=2050.208 E(ANGL)=1611.125 | | E(DIHE)=2928.514 E(IMPR)=320.390 E(VDW )=839.227 E(ELEC)=-22118.279 | | E(HARM)=0.000 E(CDIH)=13.246 E(NCS )=0.000 E(NOE )=96.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=206.250 E(kin)=43.941 temperature=2.443 | | Etotal =181.292 grad(E)=0.289 E(BOND)=34.741 E(ANGL)=34.572 | | E(DIHE)=9.196 E(IMPR)=25.289 E(VDW )=90.102 E(ELEC)=204.754 | | E(HARM)=0.000 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=6.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8573.328 E(kin)=5871.869 temperature=326.468 | | Etotal =-14445.197 grad(E)=27.550 E(BOND)=2060.458 E(ANGL)=1614.261 | | E(DIHE)=2913.778 E(IMPR)=316.261 E(VDW )=867.126 E(ELEC)=-22313.769 | | E(HARM)=0.000 E(CDIH)=6.885 E(NCS )=0.000 E(NOE )=89.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8623.451 E(kin)=5840.955 temperature=324.749 | | Etotal =-14464.406 grad(E)=27.558 E(BOND)=2024.296 E(ANGL)=1607.560 | | E(DIHE)=2933.882 E(IMPR)=319.418 E(VDW )=837.466 E(ELEC)=-22291.299 | | E(HARM)=0.000 E(CDIH)=12.661 E(NCS )=0.000 E(NOE )=91.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.807 E(kin)=26.494 temperature=1.473 | | Etotal =37.296 grad(E)=0.105 E(BOND)=32.334 E(ANGL)=35.465 | | E(DIHE)=9.402 E(IMPR)=7.124 E(VDW )=22.543 E(ELEC)=20.196 | | E(HARM)=0.000 E(CDIH)=3.330 E(NCS )=0.000 E(NOE )=5.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8441.297 E(kin)=5868.839 temperature=326.299 | | Etotal =-14310.135 grad(E)=27.791 E(BOND)=2043.730 E(ANGL)=1610.234 | | E(DIHE)=2929.856 E(IMPR)=320.147 E(VDW )=838.787 E(ELEC)=-22161.534 | | E(HARM)=0.000 E(CDIH)=13.100 E(NCS )=0.000 E(NOE )=95.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=207.620 E(kin)=43.391 temperature=2.412 | | Etotal =181.469 grad(E)=0.289 E(BOND)=35.951 E(ANGL)=34.831 | | E(DIHE)=9.536 E(IMPR)=22.193 E(VDW )=78.844 E(ELEC)=192.765 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=7.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : -0.02758 -0.00140 -0.00228 ang. mom. [amu A/ps] : -21106.65925 36282.05125 199878.39515 kin. ener. [Kcal/mol] : 0.27687 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8943.221 E(kin)=5361.816 temperature=298.109 | | Etotal =-14305.037 grad(E)=27.667 E(BOND)=2026.910 E(ANGL)=1664.425 | | E(DIHE)=2913.778 E(IMPR)=439.804 E(VDW )=867.126 E(ELEC)=-22313.769 | | E(HARM)=0.000 E(CDIH)=6.885 E(NCS )=0.000 E(NOE )=89.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9478.612 E(kin)=5411.864 temperature=300.892 | | Etotal =-14890.475 grad(E)=26.636 E(BOND)=1925.671 E(ANGL)=1477.193 | | E(DIHE)=2945.789 E(IMPR)=302.871 E(VDW )=843.594 E(ELEC)=-22498.477 | | E(HARM)=0.000 E(CDIH)=9.555 E(NCS )=0.000 E(NOE )=103.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9242.473 E(kin)=5462.554 temperature=303.710 | | Etotal =-14705.026 grad(E)=26.741 E(BOND)=1943.387 E(ANGL)=1540.238 | | E(DIHE)=2941.869 E(IMPR)=320.089 E(VDW )=828.353 E(ELEC)=-22388.799 | | E(HARM)=0.000 E(CDIH)=12.932 E(NCS )=0.000 E(NOE )=96.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.321 E(kin)=41.768 temperature=2.322 | | Etotal =165.060 grad(E)=0.328 E(BOND)=40.913 E(ANGL)=46.350 | | E(DIHE)=9.014 E(IMPR)=27.469 E(VDW )=23.247 E(ELEC)=85.817 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=5.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9636.329 E(kin)=5390.391 temperature=299.698 | | Etotal =-15026.721 grad(E)=26.059 E(BOND)=1892.015 E(ANGL)=1447.335 | | E(DIHE)=2955.473 E(IMPR)=301.548 E(VDW )=913.806 E(ELEC)=-22662.640 | | E(HARM)=0.000 E(CDIH)=14.597 E(NCS )=0.000 E(NOE )=111.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9550.068 E(kin)=5413.270 temperature=300.970 | | Etotal =-14963.338 grad(E)=26.354 E(BOND)=1909.444 E(ANGL)=1487.261 | | E(DIHE)=2950.378 E(IMPR)=299.433 E(VDW )=894.592 E(ELEC)=-22616.358 | | E(HARM)=0.000 E(CDIH)=12.619 E(NCS )=0.000 E(NOE )=99.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.920 E(kin)=38.805 temperature=2.158 | | Etotal =70.689 grad(E)=0.233 E(BOND)=24.486 E(ANGL)=23.207 | | E(DIHE)=9.074 E(IMPR)=8.755 E(VDW )=22.104 E(ELEC)=79.234 | | E(HARM)=0.000 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=10.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9396.270 E(kin)=5437.912 temperature=302.340 | | Etotal =-14834.182 grad(E)=26.548 E(BOND)=1926.416 E(ANGL)=1513.750 | | E(DIHE)=2946.123 E(IMPR)=309.761 E(VDW )=861.472 E(ELEC)=-22502.578 | | E(HARM)=0.000 E(CDIH)=12.776 E(NCS )=0.000 E(NOE )=98.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=201.453 E(kin)=47.249 temperature=2.627 | | Etotal =181.113 grad(E)=0.344 E(BOND)=37.746 E(ANGL)=45.222 | | E(DIHE)=9.995 E(IMPR)=22.853 E(VDW )=40.142 E(ELEC)=140.595 | | E(HARM)=0.000 E(CDIH)=3.020 E(NCS )=0.000 E(NOE )=8.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9711.178 E(kin)=5327.093 temperature=296.179 | | Etotal =-15038.271 grad(E)=26.405 E(BOND)=1915.747 E(ANGL)=1527.439 | | E(DIHE)=2925.027 E(IMPR)=289.754 E(VDW )=940.714 E(ELEC)=-22738.491 | | E(HARM)=0.000 E(CDIH)=7.621 E(NCS )=0.000 E(NOE )=93.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9659.841 E(kin)=5404.518 temperature=300.484 | | Etotal =-15064.359 grad(E)=26.265 E(BOND)=1911.868 E(ANGL)=1501.081 | | E(DIHE)=2943.015 E(IMPR)=288.840 E(VDW )=949.351 E(ELEC)=-22764.247 | | E(HARM)=0.000 E(CDIH)=9.032 E(NCS )=0.000 E(NOE )=96.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.472 E(kin)=41.367 temperature=2.300 | | Etotal =69.328 grad(E)=0.174 E(BOND)=28.649 E(ANGL)=24.631 | | E(DIHE)=11.812 E(IMPR)=11.638 E(VDW )=31.779 E(ELEC)=42.603 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=7.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9484.127 E(kin)=5426.780 temperature=301.721 | | Etotal =-14910.908 grad(E)=26.454 E(BOND)=1921.567 E(ANGL)=1509.527 | | E(DIHE)=2945.087 E(IMPR)=302.787 E(VDW )=890.765 E(ELEC)=-22589.801 | | E(HARM)=0.000 E(CDIH)=11.528 E(NCS )=0.000 E(NOE )=97.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=208.885 E(kin)=48.026 temperature=2.670 | | Etotal =187.733 grad(E)=0.326 E(BOND)=35.643 E(ANGL)=40.016 | | E(DIHE)=10.736 E(IMPR)=22.149 E(VDW )=55.920 E(ELEC)=170.290 | | E(HARM)=0.000 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=8.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9747.851 E(kin)=5416.918 temperature=301.173 | | Etotal =-15164.769 grad(E)=26.127 E(BOND)=1892.767 E(ANGL)=1507.146 | | E(DIHE)=2930.827 E(IMPR)=308.546 E(VDW )=969.474 E(ELEC)=-22896.724 | | E(HARM)=0.000 E(CDIH)=14.494 E(NCS )=0.000 E(NOE )=108.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9704.670 E(kin)=5401.909 temperature=300.339 | | Etotal =-15106.580 grad(E)=26.267 E(BOND)=1911.885 E(ANGL)=1503.315 | | E(DIHE)=2923.801 E(IMPR)=296.639 E(VDW )=940.655 E(ELEC)=-22793.852 | | E(HARM)=0.000 E(CDIH)=9.960 E(NCS )=0.000 E(NOE )=101.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.082 E(kin)=28.649 temperature=1.593 | | Etotal =35.034 grad(E)=0.127 E(BOND)=27.885 E(ANGL)=16.266 | | E(DIHE)=6.842 E(IMPR)=12.987 E(VDW )=37.224 E(ELEC)=61.755 | | E(HARM)=0.000 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=9.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9539.263 E(kin)=5420.563 temperature=301.376 | | Etotal =-14959.826 grad(E)=26.407 E(BOND)=1919.146 E(ANGL)=1507.974 | | E(DIHE)=2939.766 E(IMPR)=301.250 E(VDW )=903.238 E(ELEC)=-22640.814 | | E(HARM)=0.000 E(CDIH)=11.136 E(NCS )=0.000 E(NOE )=98.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=204.759 E(kin)=45.289 temperature=2.518 | | Etotal =184.170 grad(E)=0.301 E(BOND)=34.129 E(ANGL)=35.698 | | E(DIHE)=13.532 E(IMPR)=20.425 E(VDW )=56.199 E(ELEC)=174.669 | | E(HARM)=0.000 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=8.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.02338 0.00628 -0.00244 ang. mom. [amu A/ps] : -83195.47364 77125.32790 -5911.66399 kin. ener. [Kcal/mol] : 0.21338 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10144.457 E(kin)=4906.128 temperature=272.774 | | Etotal =-15050.585 grad(E)=26.376 E(BOND)=1864.720 E(ANGL)=1553.809 | | E(DIHE)=2930.827 E(IMPR)=404.114 E(VDW )=969.474 E(ELEC)=-22896.724 | | E(HARM)=0.000 E(CDIH)=14.494 E(NCS )=0.000 E(NOE )=108.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10628.791 E(kin)=4941.416 temperature=274.736 | | Etotal =-15570.207 grad(E)=25.758 E(BOND)=1850.145 E(ANGL)=1399.198 | | E(DIHE)=2929.743 E(IMPR)=300.618 E(VDW )=1035.867 E(ELEC)=-23184.737 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=93.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10415.772 E(kin)=5006.154 temperature=278.335 | | Etotal =-15421.926 grad(E)=25.972 E(BOND)=1855.027 E(ANGL)=1440.414 | | E(DIHE)=2943.408 E(IMPR)=297.312 E(VDW )=1004.097 E(ELEC)=-23070.055 | | E(HARM)=0.000 E(CDIH)=11.847 E(NCS )=0.000 E(NOE )=96.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.536 E(kin)=40.589 temperature=2.257 | | Etotal =149.365 grad(E)=0.262 E(BOND)=25.851 E(ANGL)=40.639 | | E(DIHE)=6.939 E(IMPR)=22.210 E(VDW )=24.802 E(ELEC)=107.858 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=5.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10690.986 E(kin)=4936.661 temperature=274.471 | | Etotal =-15627.648 grad(E)=25.796 E(BOND)=1878.838 E(ANGL)=1375.818 | | E(DIHE)=2916.649 E(IMPR)=280.265 E(VDW )=1165.732 E(ELEC)=-23366.094 | | E(HARM)=0.000 E(CDIH)=14.633 E(NCS )=0.000 E(NOE )=106.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10674.663 E(kin)=4954.407 temperature=275.458 | | Etotal =-15629.069 grad(E)=25.628 E(BOND)=1834.020 E(ANGL)=1399.117 | | E(DIHE)=2922.106 E(IMPR)=287.095 E(VDW )=1100.018 E(ELEC)=-23280.462 | | E(HARM)=0.000 E(CDIH)=9.466 E(NCS )=0.000 E(NOE )=99.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.193 E(kin)=27.160 temperature=1.510 | | Etotal =32.665 grad(E)=0.197 E(BOND)=22.870 E(ANGL)=28.359 | | E(DIHE)=8.214 E(IMPR)=6.685 E(VDW )=47.890 E(ELEC)=71.355 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=5.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10545.217 E(kin)=4980.280 temperature=276.897 | | Etotal =-15525.498 grad(E)=25.800 E(BOND)=1844.523 E(ANGL)=1419.766 | | E(DIHE)=2932.757 E(IMPR)=292.204 E(VDW )=1052.057 E(ELEC)=-23175.258 | | E(HARM)=0.000 E(CDIH)=10.656 E(NCS )=0.000 E(NOE )=97.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.552 E(kin)=43.151 temperature=2.399 | | Etotal =149.718 grad(E)=0.288 E(BOND)=26.570 E(ANGL)=40.672 | | E(DIHE)=13.087 E(IMPR)=17.178 E(VDW )=61.274 E(ELEC)=139.392 | | E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=5.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10771.969 E(kin)=4969.608 temperature=276.303 | | Etotal =-15741.577 grad(E)=25.257 E(BOND)=1821.583 E(ANGL)=1350.077 | | E(DIHE)=2948.168 E(IMPR)=291.012 E(VDW )=1135.836 E(ELEC)=-23405.034 | | E(HARM)=0.000 E(CDIH)=8.152 E(NCS )=0.000 E(NOE )=108.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10732.110 E(kin)=4955.764 temperature=275.533 | | Etotal =-15687.874 grad(E)=25.572 E(BOND)=1836.467 E(ANGL)=1401.257 | | E(DIHE)=2928.716 E(IMPR)=277.354 E(VDW )=1152.588 E(ELEC)=-23395.826 | | E(HARM)=0.000 E(CDIH)=10.092 E(NCS )=0.000 E(NOE )=101.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.657 E(kin)=30.005 temperature=1.668 | | Etotal =50.371 grad(E)=0.276 E(BOND)=24.494 E(ANGL)=30.842 | | E(DIHE)=10.633 E(IMPR)=9.658 E(VDW )=10.643 E(ELEC)=32.067 | | E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=6.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10607.515 E(kin)=4972.108 temperature=276.442 | | Etotal =-15579.623 grad(E)=25.724 E(BOND)=1841.838 E(ANGL)=1413.596 | | E(DIHE)=2931.410 E(IMPR)=287.254 E(VDW )=1085.568 E(ELEC)=-23248.781 | | E(HARM)=0.000 E(CDIH)=10.468 E(NCS )=0.000 E(NOE )=99.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.503 E(kin)=40.927 temperature=2.275 | | Etotal =147.135 grad(E)=0.304 E(BOND)=26.174 E(ANGL)=38.678 | | E(DIHE)=12.469 E(IMPR)=16.638 E(VDW )=69.185 E(ELEC)=155.266 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=6.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10786.010 E(kin)=4977.785 temperature=276.758 | | Etotal =-15763.794 grad(E)=25.269 E(BOND)=1815.231 E(ANGL)=1426.013 | | E(DIHE)=2954.033 E(IMPR)=283.203 E(VDW )=1080.726 E(ELEC)=-23425.429 | | E(HARM)=0.000 E(CDIH)=9.846 E(NCS )=0.000 E(NOE )=92.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10796.782 E(kin)=4948.319 temperature=275.120 | | Etotal =-15745.101 grad(E)=25.482 E(BOND)=1828.597 E(ANGL)=1391.650 | | E(DIHE)=2951.137 E(IMPR)=280.897 E(VDW )=1141.448 E(ELEC)=-23445.555 | | E(HARM)=0.000 E(CDIH)=11.253 E(NCS )=0.000 E(NOE )=95.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.166 E(kin)=26.615 temperature=1.480 | | Etotal =29.854 grad(E)=0.189 E(BOND)=20.979 E(ANGL)=26.821 | | E(DIHE)=10.148 E(IMPR)=11.316 E(VDW )=34.998 E(ELEC)=34.779 | | E(HARM)=0.000 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=7.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10654.832 E(kin)=4966.161 temperature=276.112 | | Etotal =-15620.992 grad(E)=25.663 E(BOND)=1838.528 E(ANGL)=1408.110 | | E(DIHE)=2936.342 E(IMPR)=285.665 E(VDW )=1099.538 E(ELEC)=-23297.974 | | E(HARM)=0.000 E(CDIH)=10.664 E(NCS )=0.000 E(NOE )=98.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.613 E(kin)=39.236 temperature=2.181 | | Etotal =146.947 grad(E)=0.299 E(BOND)=25.626 E(ANGL)=37.312 | | E(DIHE)=14.674 E(IMPR)=15.723 E(VDW )=66.945 E(ELEC)=160.134 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=6.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : -0.00607 0.02579 0.02152 ang. mom. [amu A/ps] : 61975.24279-137450.93539-147910.54463 kin. ener. [Kcal/mol] : 0.42013 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11091.565 E(kin)=4561.237 temperature=253.598 | | Etotal =-15652.803 grad(E)=25.700 E(BOND)=1788.736 E(ANGL)=1474.445 | | E(DIHE)=2954.033 E(IMPR)=372.257 E(VDW )=1080.726 E(ELEC)=-23425.429 | | E(HARM)=0.000 E(CDIH)=9.846 E(NCS )=0.000 E(NOE )=92.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11698.281 E(kin)=4522.064 temperature=251.420 | | Etotal =-16220.346 grad(E)=24.687 E(BOND)=1736.114 E(ANGL)=1263.001 | | E(DIHE)=2968.231 E(IMPR)=260.536 E(VDW )=1093.051 E(ELEC)=-23659.829 | | E(HARM)=0.000 E(CDIH)=12.550 E(NCS )=0.000 E(NOE )=106.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11487.604 E(kin)=4569.493 temperature=254.057 | | Etotal =-16057.098 grad(E)=25.100 E(BOND)=1758.096 E(ANGL)=1344.904 | | E(DIHE)=2950.922 E(IMPR)=277.805 E(VDW )=1084.642 E(ELEC)=-23579.595 | | E(HARM)=0.000 E(CDIH)=10.744 E(NCS )=0.000 E(NOE )=95.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=179.731 E(kin)=52.652 temperature=2.927 | | Etotal =141.695 grad(E)=0.306 E(BOND)=29.449 E(ANGL)=46.585 | | E(DIHE)=6.152 E(IMPR)=15.974 E(VDW )=18.245 E(ELEC)=81.423 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=7.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11805.001 E(kin)=4564.512 temperature=253.780 | | Etotal =-16369.514 grad(E)=24.613 E(BOND)=1731.417 E(ANGL)=1262.582 | | E(DIHE)=2923.125 E(IMPR)=254.396 E(VDW )=1176.712 E(ELEC)=-23816.741 | | E(HARM)=0.000 E(CDIH)=10.117 E(NCS )=0.000 E(NOE )=88.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11755.030 E(kin)=4511.216 temperature=250.817 | | Etotal =-16266.246 grad(E)=24.737 E(BOND)=1730.403 E(ANGL)=1295.833 | | E(DIHE)=2931.904 E(IMPR)=265.409 E(VDW )=1153.444 E(ELEC)=-23750.954 | | E(HARM)=0.000 E(CDIH)=10.727 E(NCS )=0.000 E(NOE )=96.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.149 E(kin)=25.258 temperature=1.404 | | Etotal =36.308 grad(E)=0.155 E(BOND)=24.266 E(ANGL)=25.976 | | E(DIHE)=12.469 E(IMPR)=9.206 E(VDW )=38.307 E(ELEC)=48.469 | | E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=4.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11621.317 E(kin)=4540.355 temperature=252.437 | | Etotal =-16161.672 grad(E)=24.918 E(BOND)=1744.250 E(ANGL)=1320.368 | | E(DIHE)=2941.413 E(IMPR)=271.607 E(VDW )=1119.043 E(ELEC)=-23665.274 | | E(HARM)=0.000 E(CDIH)=10.735 E(NCS )=0.000 E(NOE )=96.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.470 E(kin)=50.539 temperature=2.810 | | Etotal =147.083 grad(E)=0.303 E(BOND)=30.328 E(ANGL)=44.994 | | E(DIHE)=13.677 E(IMPR)=14.435 E(VDW )=45.646 E(ELEC)=108.768 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=6.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11836.746 E(kin)=4513.647 temperature=250.952 | | Etotal =-16350.394 grad(E)=24.767 E(BOND)=1729.984 E(ANGL)=1327.060 | | E(DIHE)=2915.799 E(IMPR)=264.096 E(VDW )=1228.836 E(ELEC)=-23917.072 | | E(HARM)=0.000 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=94.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11808.944 E(kin)=4499.820 temperature=250.184 | | Etotal =-16308.763 grad(E)=24.675 E(BOND)=1732.606 E(ANGL)=1291.322 | | E(DIHE)=2922.435 E(IMPR)=261.723 E(VDW )=1192.283 E(ELEC)=-23820.045 | | E(HARM)=0.000 E(CDIH)=9.451 E(NCS )=0.000 E(NOE )=101.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.856 E(kin)=31.796 temperature=1.768 | | Etotal =39.224 grad(E)=0.133 E(BOND)=21.893 E(ANGL)=17.062 | | E(DIHE)=6.998 E(IMPR)=8.519 E(VDW )=19.278 E(ELEC)=52.422 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=8.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11683.859 E(kin)=4526.843 temperature=251.686 | | Etotal =-16210.702 grad(E)=24.837 E(BOND)=1740.369 E(ANGL)=1310.686 | | E(DIHE)=2935.087 E(IMPR)=268.312 E(VDW )=1143.456 E(ELEC)=-23716.865 | | E(HARM)=0.000 E(CDIH)=10.307 E(NCS )=0.000 E(NOE )=97.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.960 E(kin)=49.040 temperature=2.727 | | Etotal =140.510 grad(E)=0.283 E(BOND)=28.338 E(ANGL)=40.425 | | E(DIHE)=14.868 E(IMPR)=13.595 E(VDW )=52.009 E(ELEC)=118.853 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=7.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11927.417 E(kin)=4548.369 temperature=252.883 | | Etotal =-16475.786 grad(E)=24.310 E(BOND)=1729.214 E(ANGL)=1301.057 | | E(DIHE)=2927.569 E(IMPR)=236.161 E(VDW )=1228.512 E(ELEC)=-24003.408 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=99.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11888.455 E(kin)=4507.679 temperature=250.621 | | Etotal =-16396.134 grad(E)=24.622 E(BOND)=1725.175 E(ANGL)=1289.837 | | E(DIHE)=2925.382 E(IMPR)=259.482 E(VDW )=1218.180 E(ELEC)=-23918.927 | | E(HARM)=0.000 E(CDIH)=8.615 E(NCS )=0.000 E(NOE )=96.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.729 E(kin)=27.306 temperature=1.518 | | Etotal =37.486 grad(E)=0.211 E(BOND)=21.493 E(ANGL)=22.854 | | E(DIHE)=8.558 E(IMPR)=8.608 E(VDW )=23.397 E(ELEC)=37.700 | | E(HARM)=0.000 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=4.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11735.008 E(kin)=4522.052 temperature=251.420 | | Etotal =-16257.060 grad(E)=24.783 E(BOND)=1736.570 E(ANGL)=1305.474 | | E(DIHE)=2932.661 E(IMPR)=266.105 E(VDW )=1162.137 E(ELEC)=-23767.380 | | E(HARM)=0.000 E(CDIH)=9.884 E(NCS )=0.000 E(NOE )=97.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.773 E(kin)=45.376 temperature=2.523 | | Etotal =146.989 grad(E)=0.283 E(BOND)=27.588 E(ANGL)=37.917 | | E(DIHE)=14.205 E(IMPR)=13.105 E(VDW )=56.679 E(ELEC)=136.402 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=7.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00890 -0.00263 -0.01697 ang. mom. [amu A/ps] : 79381.19083 65557.68608 -39988.88103 kin. ener. [Kcal/mol] : 0.13484 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12327.429 E(kin)=4058.114 temperature=225.625 | | Etotal =-16385.543 grad(E)=24.767 E(BOND)=1704.945 E(ANGL)=1342.439 | | E(DIHE)=2927.569 E(IMPR)=309.290 E(VDW )=1228.512 E(ELEC)=-24003.408 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=99.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12805.298 E(kin)=4041.836 temperature=224.720 | | Etotal =-16847.134 grad(E)=23.536 E(BOND)=1633.687 E(ANGL)=1198.712 | | E(DIHE)=2902.589 E(IMPR)=247.562 E(VDW )=1296.862 E(ELEC)=-24233.954 | | E(HARM)=0.000 E(CDIH)=6.938 E(NCS )=0.000 E(NOE )=100.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12621.594 E(kin)=4104.293 temperature=228.193 | | Etotal =-16725.887 grad(E)=23.839 E(BOND)=1650.800 E(ANGL)=1202.335 | | E(DIHE)=2929.490 E(IMPR)=258.213 E(VDW )=1232.833 E(ELEC)=-24105.650 | | E(HARM)=0.000 E(CDIH)=8.632 E(NCS )=0.000 E(NOE )=97.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.206 E(kin)=33.770 temperature=1.878 | | Etotal =126.303 grad(E)=0.257 E(BOND)=36.101 E(ANGL)=41.052 | | E(DIHE)=8.631 E(IMPR)=10.467 E(VDW )=24.065 E(ELEC)=76.334 | | E(HARM)=0.000 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=3.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12895.325 E(kin)=4024.476 temperature=223.755 | | Etotal =-16919.800 grad(E)=23.466 E(BOND)=1633.118 E(ANGL)=1166.690 | | E(DIHE)=2933.161 E(IMPR)=234.492 E(VDW )=1282.581 E(ELEC)=-24276.925 | | E(HARM)=0.000 E(CDIH)=9.653 E(NCS )=0.000 E(NOE )=97.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12842.284 E(kin)=4057.338 temperature=225.582 | | Etotal =-16899.622 grad(E)=23.535 E(BOND)=1626.323 E(ANGL)=1166.077 | | E(DIHE)=2925.638 E(IMPR)=250.576 E(VDW )=1258.641 E(ELEC)=-24230.837 | | E(HARM)=0.000 E(CDIH)=10.133 E(NCS )=0.000 E(NOE )=93.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.116 E(kin)=26.236 temperature=1.459 | | Etotal =39.163 grad(E)=0.143 E(BOND)=37.331 E(ANGL)=26.871 | | E(DIHE)=11.436 E(IMPR)=8.856 E(VDW )=26.748 E(ELEC)=58.759 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=2.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12731.939 E(kin)=4080.816 temperature=226.888 | | Etotal =-16812.755 grad(E)=23.687 E(BOND)=1638.562 E(ANGL)=1184.206 | | E(DIHE)=2927.564 E(IMPR)=254.395 E(VDW )=1245.737 E(ELEC)=-24168.244 | | E(HARM)=0.000 E(CDIH)=9.382 E(NCS )=0.000 E(NOE )=95.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.662 E(kin)=38.283 temperature=2.128 | | Etotal =127.628 grad(E)=0.258 E(BOND)=38.707 E(ANGL)=39.145 | | E(DIHE)=10.312 E(IMPR)=10.420 E(VDW )=28.527 E(ELEC)=92.508 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=3.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12920.234 E(kin)=4054.622 temperature=225.431 | | Etotal =-16974.856 grad(E)=23.353 E(BOND)=1568.021 E(ANGL)=1155.434 | | E(DIHE)=2939.065 E(IMPR)=248.998 E(VDW )=1239.619 E(ELEC)=-24229.260 | | E(HARM)=0.000 E(CDIH)=10.572 E(NCS )=0.000 E(NOE )=92.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12889.343 E(kin)=4050.450 temperature=225.199 | | Etotal =-16939.793 grad(E)=23.461 E(BOND)=1619.940 E(ANGL)=1155.830 | | E(DIHE)=2934.346 E(IMPR)=240.385 E(VDW )=1278.846 E(ELEC)=-24274.463 | | E(HARM)=0.000 E(CDIH)=9.580 E(NCS )=0.000 E(NOE )=95.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.292 E(kin)=23.887 temperature=1.328 | | Etotal =32.253 grad(E)=0.153 E(BOND)=30.241 E(ANGL)=26.556 | | E(DIHE)=6.727 E(IMPR)=9.657 E(VDW )=20.928 E(ELEC)=37.409 | | E(HARM)=0.000 E(CDIH)=1.948 E(NCS )=0.000 E(NOE )=4.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12784.407 E(kin)=4070.694 temperature=226.325 | | Etotal =-16855.101 grad(E)=23.612 E(BOND)=1632.354 E(ANGL)=1174.747 | | E(DIHE)=2929.825 E(IMPR)=249.725 E(VDW )=1256.773 E(ELEC)=-24203.650 | | E(HARM)=0.000 E(CDIH)=9.448 E(NCS )=0.000 E(NOE )=95.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.282 E(kin)=37.043 temperature=2.060 | | Etotal =121.624 grad(E)=0.252 E(BOND)=37.158 E(ANGL)=37.889 | | E(DIHE)=9.808 E(IMPR)=12.128 E(VDW )=30.531 E(ELEC)=93.160 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=3.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12961.427 E(kin)=4070.942 temperature=226.339 | | Etotal =-17032.369 grad(E)=23.269 E(BOND)=1561.546 E(ANGL)=1163.600 | | E(DIHE)=2913.705 E(IMPR)=242.385 E(VDW )=1271.041 E(ELEC)=-24295.558 | | E(HARM)=0.000 E(CDIH)=8.465 E(NCS )=0.000 E(NOE )=102.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12967.805 E(kin)=4052.583 temperature=225.318 | | Etotal =-17020.388 grad(E)=23.371 E(BOND)=1623.229 E(ANGL)=1159.884 | | E(DIHE)=2929.675 E(IMPR)=241.457 E(VDW )=1293.855 E(ELEC)=-24364.411 | | E(HARM)=0.000 E(CDIH)=10.093 E(NCS )=0.000 E(NOE )=85.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.232 E(kin)=25.992 temperature=1.445 | | Etotal =26.989 grad(E)=0.131 E(BOND)=40.762 E(ANGL)=20.448 | | E(DIHE)=10.303 E(IMPR)=7.630 E(VDW )=36.374 E(ELEC)=54.104 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=6.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12830.257 E(kin)=4066.166 temperature=226.073 | | Etotal =-16896.423 grad(E)=23.552 E(BOND)=1630.073 E(ANGL)=1171.031 | | E(DIHE)=2929.787 E(IMPR)=247.658 E(VDW )=1266.044 E(ELEC)=-24243.840 | | E(HARM)=0.000 E(CDIH)=9.609 E(NCS )=0.000 E(NOE )=93.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.930 E(kin)=35.490 temperature=1.973 | | Etotal =128.058 grad(E)=0.251 E(BOND)=38.295 E(ANGL)=34.966 | | E(DIHE)=9.934 E(IMPR)=11.734 E(VDW )=35.884 E(ELEC)=109.940 | | E(HARM)=0.000 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=6.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00390 -0.01712 -0.01872 ang. mom. [amu A/ps] :-211502.90289 12590.29292 103513.48108 kin. ener. [Kcal/mol] : 0.23759 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13431.181 E(kin)=3564.020 temperature=198.155 | | Etotal =-16995.201 grad(E)=23.419 E(BOND)=1539.298 E(ANGL)=1204.204 | | E(DIHE)=2913.705 E(IMPR)=261.198 E(VDW )=1271.041 E(ELEC)=-24295.558 | | E(HARM)=0.000 E(CDIH)=8.465 E(NCS )=0.000 E(NOE )=102.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13824.938 E(kin)=3578.631 temperature=198.967 | | Etotal =-17403.569 grad(E)=22.522 E(BOND)=1551.729 E(ANGL)=1079.652 | | E(DIHE)=2933.956 E(IMPR)=218.240 E(VDW )=1382.860 E(ELEC)=-24676.061 | | E(HARM)=0.000 E(CDIH)=6.209 E(NCS )=0.000 E(NOE )=99.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13671.838 E(kin)=3645.310 temperature=202.674 | | Etotal =-17317.148 grad(E)=22.602 E(BOND)=1559.216 E(ANGL)=1079.493 | | E(DIHE)=2926.115 E(IMPR)=234.938 E(VDW )=1324.537 E(ELEC)=-24542.873 | | E(HARM)=0.000 E(CDIH)=9.023 E(NCS )=0.000 E(NOE )=92.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.348 E(kin)=38.226 temperature=2.125 | | Etotal =113.739 grad(E)=0.298 E(BOND)=27.138 E(ANGL)=29.872 | | E(DIHE)=5.850 E(IMPR)=9.586 E(VDW )=54.551 E(ELEC)=124.991 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=7.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13990.780 E(kin)=3632.847 temperature=201.981 | | Etotal =-17623.627 grad(E)=22.298 E(BOND)=1560.287 E(ANGL)=1079.685 | | E(DIHE)=2909.703 E(IMPR)=220.004 E(VDW )=1387.340 E(ELEC)=-24887.720 | | E(HARM)=0.000 E(CDIH)=8.166 E(NCS )=0.000 E(NOE )=98.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13904.874 E(kin)=3618.945 temperature=201.208 | | Etotal =-17523.820 grad(E)=22.292 E(BOND)=1538.126 E(ANGL)=1044.866 | | E(DIHE)=2921.783 E(IMPR)=219.795 E(VDW )=1391.700 E(ELEC)=-24744.465 | | E(HARM)=0.000 E(CDIH)=9.824 E(NCS )=0.000 E(NOE )=94.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.036 E(kin)=22.690 temperature=1.262 | | Etotal =53.318 grad(E)=0.196 E(BOND)=33.023 E(ANGL)=21.995 | | E(DIHE)=10.216 E(IMPR)=6.956 E(VDW )=13.278 E(ELEC)=53.357 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=6.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13788.356 E(kin)=3632.128 temperature=201.941 | | Etotal =-17420.484 grad(E)=22.447 E(BOND)=1548.671 E(ANGL)=1062.179 | | E(DIHE)=2923.949 E(IMPR)=227.366 E(VDW )=1358.118 E(ELEC)=-24643.669 | | E(HARM)=0.000 E(CDIH)=9.424 E(NCS )=0.000 E(NOE )=93.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.816 E(kin)=34.085 temperature=1.895 | | Etotal =136.264 grad(E)=0.296 E(BOND)=32.011 E(ANGL)=31.429 | | E(DIHE)=8.602 E(IMPR)=11.290 E(VDW )=51.998 E(ELEC)=139.265 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=7.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14073.120 E(kin)=3608.466 temperature=200.626 | | Etotal =-17681.586 grad(E)=21.938 E(BOND)=1524.704 E(ANGL)=1045.488 | | E(DIHE)=2901.458 E(IMPR)=212.158 E(VDW )=1462.245 E(ELEC)=-24922.159 | | E(HARM)=0.000 E(CDIH)=7.729 E(NCS )=0.000 E(NOE )=86.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14043.770 E(kin)=3606.697 temperature=200.527 | | Etotal =-17650.467 grad(E)=22.026 E(BOND)=1526.896 E(ANGL)=1039.823 | | E(DIHE)=2919.114 E(IMPR)=221.368 E(VDW )=1375.466 E(ELEC)=-24835.846 | | E(HARM)=0.000 E(CDIH)=8.669 E(NCS )=0.000 E(NOE )=94.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.083 E(kin)=24.467 temperature=1.360 | | Etotal =32.362 grad(E)=0.190 E(BOND)=21.011 E(ANGL)=18.614 | | E(DIHE)=10.759 E(IMPR)=7.813 E(VDW )=31.963 E(ELEC)=47.104 | | E(HARM)=0.000 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=4.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13873.494 E(kin)=3623.651 temperature=201.470 | | Etotal =-17497.145 grad(E)=22.306 E(BOND)=1541.413 E(ANGL)=1054.727 | | E(DIHE)=2922.337 E(IMPR)=225.367 E(VDW )=1363.901 E(ELEC)=-24707.728 | | E(HARM)=0.000 E(CDIH)=9.172 E(NCS )=0.000 E(NOE )=93.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.413 E(kin)=33.433 temperature=1.859 | | Etotal =156.466 grad(E)=0.331 E(BOND)=30.589 E(ANGL)=29.751 | | E(DIHE)=9.649 E(IMPR)=10.645 E(VDW )=47.010 E(ELEC)=147.907 | | E(HARM)=0.000 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=6.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14104.787 E(kin)=3571.874 temperature=198.591 | | Etotal =-17676.661 grad(E)=22.003 E(BOND)=1510.734 E(ANGL)=1069.172 | | E(DIHE)=2923.031 E(IMPR)=225.168 E(VDW )=1411.367 E(ELEC)=-24925.393 | | E(HARM)=0.000 E(CDIH)=9.214 E(NCS )=0.000 E(NOE )=100.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14099.659 E(kin)=3599.996 temperature=200.155 | | Etotal =-17699.655 grad(E)=21.960 E(BOND)=1519.310 E(ANGL)=1035.195 | | E(DIHE)=2912.628 E(IMPR)=226.691 E(VDW )=1416.547 E(ELEC)=-24913.359 | | E(HARM)=0.000 E(CDIH)=7.958 E(NCS )=0.000 E(NOE )=95.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.904 E(kin)=19.831 temperature=1.103 | | Etotal =20.734 grad(E)=0.163 E(BOND)=30.501 E(ANGL)=19.179 | | E(DIHE)=7.310 E(IMPR)=7.843 E(VDW )=15.626 E(ELEC)=26.572 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=4.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13930.035 E(kin)=3617.737 temperature=201.141 | | Etotal =-17547.772 grad(E)=22.220 E(BOND)=1535.887 E(ANGL)=1049.844 | | E(DIHE)=2919.910 E(IMPR)=225.698 E(VDW )=1377.062 E(ELEC)=-24759.136 | | E(HARM)=0.000 E(CDIH)=8.869 E(NCS )=0.000 E(NOE )=94.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.388 E(kin)=32.274 temperature=1.794 | | Etotal =161.735 grad(E)=0.334 E(BOND)=32.030 E(ANGL)=28.763 | | E(DIHE)=10.043 E(IMPR)=10.035 E(VDW )=47.309 E(ELEC)=156.564 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=6.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00361 0.00292 -0.00323 ang. mom. [amu A/ps] : 30506.33576 126115.57860-110123.81010 kin. ener. [Kcal/mol] : 0.01154 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14501.749 E(kin)=3147.005 temperature=174.969 | | Etotal =-17648.753 grad(E)=22.090 E(BOND)=1491.060 E(ANGL)=1106.601 | | E(DIHE)=2923.031 E(IMPR)=235.321 E(VDW )=1411.367 E(ELEC)=-24925.393 | | E(HARM)=0.000 E(CDIH)=9.214 E(NCS )=0.000 E(NOE )=100.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14990.967 E(kin)=3157.112 temperature=175.531 | | Etotal =-18148.079 grad(E)=20.768 E(BOND)=1470.209 E(ANGL)=980.412 | | E(DIHE)=2905.502 E(IMPR)=196.562 E(VDW )=1452.912 E(ELEC)=-25251.029 | | E(HARM)=0.000 E(CDIH)=7.800 E(NCS )=0.000 E(NOE )=89.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14769.779 E(kin)=3207.179 temperature=178.315 | | Etotal =-17976.958 grad(E)=21.208 E(BOND)=1472.361 E(ANGL)=973.070 | | E(DIHE)=2921.307 E(IMPR)=212.896 E(VDW )=1383.326 E(ELEC)=-25043.356 | | E(HARM)=0.000 E(CDIH)=7.366 E(NCS )=0.000 E(NOE )=96.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.503 E(kin)=28.086 temperature=1.562 | | Etotal =137.482 grad(E)=0.290 E(BOND)=26.143 E(ANGL)=38.917 | | E(DIHE)=5.578 E(IMPR)=9.262 E(VDW )=25.655 E(ELEC)=103.407 | | E(HARM)=0.000 E(CDIH)=1.177 E(NCS )=0.000 E(NOE )=4.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15091.220 E(kin)=3161.485 temperature=175.774 | | Etotal =-18252.705 grad(E)=20.603 E(BOND)=1460.189 E(ANGL)=961.188 | | E(DIHE)=2906.802 E(IMPR)=186.923 E(VDW )=1554.527 E(ELEC)=-25417.748 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=91.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15036.443 E(kin)=3159.796 temperature=175.680 | | Etotal =-18196.239 grad(E)=20.757 E(BOND)=1447.580 E(ANGL)=948.569 | | E(DIHE)=2912.476 E(IMPR)=204.818 E(VDW )=1486.543 E(ELEC)=-25297.836 | | E(HARM)=0.000 E(CDIH)=7.081 E(NCS )=0.000 E(NOE )=94.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.551 E(kin)=13.254 temperature=0.737 | | Etotal =36.556 grad(E)=0.122 E(BOND)=19.977 E(ANGL)=13.770 | | E(DIHE)=7.702 E(IMPR)=8.342 E(VDW )=24.567 E(ELEC)=47.764 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=4.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14903.111 E(kin)=3183.488 temperature=176.997 | | Etotal =-18086.599 grad(E)=20.983 E(BOND)=1459.971 E(ANGL)=960.820 | | E(DIHE)=2916.892 E(IMPR)=208.857 E(VDW )=1434.935 E(ELEC)=-25170.596 | | E(HARM)=0.000 E(CDIH)=7.223 E(NCS )=0.000 E(NOE )=95.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.838 E(kin)=32.304 temperature=1.796 | | Etotal =148.795 grad(E)=0.317 E(BOND)=26.359 E(ANGL)=31.657 | | E(DIHE)=8.045 E(IMPR)=9.695 E(VDW )=57.396 E(ELEC)=150.590 | | E(HARM)=0.000 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=4.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15189.636 E(kin)=3129.797 temperature=174.012 | | Etotal =-18319.432 grad(E)=20.446 E(BOND)=1417.794 E(ANGL)=911.024 | | E(DIHE)=2918.373 E(IMPR)=211.154 E(VDW )=1490.257 E(ELEC)=-25376.054 | | E(HARM)=0.000 E(CDIH)=10.750 E(NCS )=0.000 E(NOE )=97.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15133.807 E(kin)=3158.718 temperature=175.620 | | Etotal =-18292.525 grad(E)=20.600 E(BOND)=1433.937 E(ANGL)=937.912 | | E(DIHE)=2905.444 E(IMPR)=200.355 E(VDW )=1473.706 E(ELEC)=-25347.169 | | E(HARM)=0.000 E(CDIH)=7.791 E(NCS )=0.000 E(NOE )=95.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.043 E(kin)=15.282 temperature=0.850 | | Etotal =38.741 grad(E)=0.144 E(BOND)=24.090 E(ANGL)=15.580 | | E(DIHE)=7.471 E(IMPR)=6.753 E(VDW )=54.036 E(ELEC)=40.170 | | E(HARM)=0.000 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=2.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14980.010 E(kin)=3175.231 temperature=176.538 | | Etotal =-18155.241 grad(E)=20.855 E(BOND)=1451.293 E(ANGL)=953.184 | | E(DIHE)=2913.076 E(IMPR)=206.023 E(VDW )=1447.858 E(ELEC)=-25229.454 | | E(HARM)=0.000 E(CDIH)=7.413 E(NCS )=0.000 E(NOE )=95.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.026 E(kin)=30.164 temperature=1.677 | | Etotal =157.110 grad(E)=0.326 E(BOND)=28.412 E(ANGL)=29.421 | | E(DIHE)=9.533 E(IMPR)=9.692 E(VDW )=59.191 E(ELEC)=150.282 | | E(HARM)=0.000 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=4.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15178.965 E(kin)=3153.300 temperature=175.319 | | Etotal =-18332.265 grad(E)=20.363 E(BOND)=1417.360 E(ANGL)=953.638 | | E(DIHE)=2916.612 E(IMPR)=216.230 E(VDW )=1538.721 E(ELEC)=-25483.596 | | E(HARM)=0.000 E(CDIH)=9.773 E(NCS )=0.000 E(NOE )=98.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15174.153 E(kin)=3146.642 temperature=174.949 | | Etotal =-18320.795 grad(E)=20.538 E(BOND)=1433.385 E(ANGL)=933.516 | | E(DIHE)=2920.076 E(IMPR)=207.891 E(VDW )=1534.624 E(ELEC)=-25451.298 | | E(HARM)=0.000 E(CDIH)=8.109 E(NCS )=0.000 E(NOE )=92.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.287 E(kin)=19.166 temperature=1.066 | | Etotal =19.403 grad(E)=0.154 E(BOND)=25.153 E(ANGL)=14.014 | | E(DIHE)=5.232 E(IMPR)=6.818 E(VDW )=18.471 E(ELEC)=42.115 | | E(HARM)=0.000 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=4.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15028.545 E(kin)=3168.084 temperature=176.141 | | Etotal =-18196.629 grad(E)=20.776 E(BOND)=1446.816 E(ANGL)=948.267 | | E(DIHE)=2914.826 E(IMPR)=206.490 E(VDW )=1469.550 E(ELEC)=-25284.915 | | E(HARM)=0.000 E(CDIH)=7.587 E(NCS )=0.000 E(NOE )=94.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=175.654 E(kin)=30.455 temperature=1.693 | | Etotal =154.097 grad(E)=0.323 E(BOND)=28.701 E(ANGL)=27.764 | | E(DIHE)=9.175 E(IMPR)=9.095 E(VDW )=64.222 E(ELEC)=163.124 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=4.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00160 -0.02615 -0.00058 ang. mom. [amu A/ps] : 112095.77258 74857.77874 134076.83728 kin. ener. [Kcal/mol] : 0.24758 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15579.599 E(kin)=2717.489 temperature=151.089 | | Etotal =-18297.088 grad(E)=20.505 E(BOND)=1407.087 E(ANGL)=989.594 | | E(DIHE)=2916.612 E(IMPR)=225.725 E(VDW )=1538.721 E(ELEC)=-25483.596 | | E(HARM)=0.000 E(CDIH)=9.773 E(NCS )=0.000 E(NOE )=98.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16044.249 E(kin)=2706.289 temperature=150.466 | | Etotal =-18750.538 grad(E)=19.500 E(BOND)=1330.895 E(ANGL)=850.950 | | E(DIHE)=2926.158 E(IMPR)=206.549 E(VDW )=1492.546 E(ELEC)=-25652.347 | | E(HARM)=0.000 E(CDIH)=6.913 E(NCS )=0.000 E(NOE )=87.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15869.646 E(kin)=2754.700 temperature=153.157 | | Etotal =-18624.346 grad(E)=19.691 E(BOND)=1350.203 E(ANGL)=892.630 | | E(DIHE)=2924.201 E(IMPR)=193.804 E(VDW )=1493.445 E(ELEC)=-25577.570 | | E(HARM)=0.000 E(CDIH)=7.353 E(NCS )=0.000 E(NOE )=91.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.456 E(kin)=34.209 temperature=1.902 | | Etotal =120.964 grad(E)=0.296 E(BOND)=34.389 E(ANGL)=32.607 | | E(DIHE)=3.526 E(IMPR)=8.550 E(VDW )=14.974 E(ELEC)=54.908 | | E(HARM)=0.000 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=5.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16137.591 E(kin)=2705.312 temperature=150.412 | | Etotal =-18842.902 grad(E)=19.282 E(BOND)=1372.407 E(ANGL)=850.950 | | E(DIHE)=2911.066 E(IMPR)=171.891 E(VDW )=1631.800 E(ELEC)=-25877.933 | | E(HARM)=0.000 E(CDIH)=7.622 E(NCS )=0.000 E(NOE )=89.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16108.345 E(kin)=2708.852 temperature=150.608 | | Etotal =-18817.197 grad(E)=19.261 E(BOND)=1326.566 E(ANGL)=852.600 | | E(DIHE)=2909.147 E(IMPR)=184.446 E(VDW )=1552.449 E(ELEC)=-25741.989 | | E(HARM)=0.000 E(CDIH)=8.070 E(NCS )=0.000 E(NOE )=91.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.563 E(kin)=18.738 temperature=1.042 | | Etotal =24.593 grad(E)=0.132 E(BOND)=22.053 E(ANGL)=10.706 | | E(DIHE)=5.832 E(IMPR)=9.352 E(VDW )=50.119 E(ELEC)=60.686 | | E(HARM)=0.000 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=2.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15988.995 E(kin)=2731.776 temperature=151.883 | | Etotal =-18720.771 grad(E)=19.476 E(BOND)=1338.384 E(ANGL)=872.615 | | E(DIHE)=2916.674 E(IMPR)=189.125 E(VDW )=1522.947 E(ELEC)=-25659.780 | | E(HARM)=0.000 E(CDIH)=7.712 E(NCS )=0.000 E(NOE )=91.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.673 E(kin)=35.863 temperature=1.994 | | Etotal =130.063 grad(E)=0.314 E(BOND)=31.211 E(ANGL)=31.457 | | E(DIHE)=8.937 E(IMPR)=10.108 E(VDW )=47.312 E(ELEC)=100.535 | | E(HARM)=0.000 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=4.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16136.393 E(kin)=2733.620 temperature=151.985 | | Etotal =-18870.013 grad(E)=18.984 E(BOND)=1345.802 E(ANGL)=846.317 | | E(DIHE)=2915.891 E(IMPR)=182.764 E(VDW )=1569.365 E(ELEC)=-25826.768 | | E(HARM)=0.000 E(CDIH)=8.779 E(NCS )=0.000 E(NOE )=87.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16144.347 E(kin)=2698.254 temperature=150.019 | | Etotal =-18842.601 grad(E)=19.196 E(BOND)=1330.499 E(ANGL)=848.401 | | E(DIHE)=2914.315 E(IMPR)=183.471 E(VDW )=1607.253 E(ELEC)=-25826.968 | | E(HARM)=0.000 E(CDIH)=8.280 E(NCS )=0.000 E(NOE )=92.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.058 E(kin)=17.311 temperature=0.962 | | Etotal =20.058 grad(E)=0.102 E(BOND)=20.734 E(ANGL)=12.012 | | E(DIHE)=3.610 E(IMPR)=4.740 E(VDW )=15.031 E(ELEC)=27.235 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=3.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16040.779 E(kin)=2720.602 temperature=151.262 | | Etotal =-18761.381 grad(E)=19.382 E(BOND)=1335.756 E(ANGL)=864.544 | | E(DIHE)=2915.887 E(IMPR)=187.241 E(VDW )=1551.049 E(ELEC)=-25715.509 | | E(HARM)=0.000 E(CDIH)=7.901 E(NCS )=0.000 E(NOE )=91.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.304 E(kin)=34.743 temperature=1.932 | | Etotal =121.285 grad(E)=0.294 E(BOND)=28.400 E(ANGL)=28.949 | | E(DIHE)=7.670 E(IMPR)=9.094 E(VDW )=56.098 E(ELEC)=114.878 | | E(HARM)=0.000 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=4.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16143.374 E(kin)=2687.286 temperature=149.409 | | Etotal =-18830.660 grad(E)=19.187 E(BOND)=1331.492 E(ANGL)=876.075 | | E(DIHE)=2917.268 E(IMPR)=182.691 E(VDW )=1520.860 E(ELEC)=-25766.076 | | E(HARM)=0.000 E(CDIH)=7.143 E(NCS )=0.000 E(NOE )=99.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16143.790 E(kin)=2697.801 temperature=149.994 | | Etotal =-18841.591 grad(E)=19.209 E(BOND)=1329.035 E(ANGL)=850.155 | | E(DIHE)=2918.995 E(IMPR)=180.537 E(VDW )=1551.583 E(ELEC)=-25773.213 | | E(HARM)=0.000 E(CDIH)=6.057 E(NCS )=0.000 E(NOE )=95.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.720 E(kin)=13.706 temperature=0.762 | | Etotal =15.338 grad(E)=0.126 E(BOND)=19.429 E(ANGL)=17.988 | | E(DIHE)=4.870 E(IMPR)=5.377 E(VDW )=20.216 E(ELEC)=25.478 | | E(HARM)=0.000 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=2.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16066.532 E(kin)=2714.902 temperature=150.945 | | Etotal =-18781.434 grad(E)=19.339 E(BOND)=1334.076 E(ANGL)=860.947 | | E(DIHE)=2916.664 E(IMPR)=185.565 E(VDW )=1551.182 E(ELEC)=-25729.935 | | E(HARM)=0.000 E(CDIH)=7.440 E(NCS )=0.000 E(NOE )=92.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.030 E(kin)=32.400 temperature=1.801 | | Etotal =110.895 grad(E)=0.273 E(BOND)=26.604 E(ANGL)=27.354 | | E(DIHE)=7.202 E(IMPR)=8.814 E(VDW )=49.624 E(ELEC)=103.365 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=4.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : -0.00968 -0.01979 0.01339 ang. mom. [amu A/ps] :-142071.17159 -88917.39173 89113.75983 kin. ener. [Kcal/mol] : 0.23962 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16567.743 E(kin)=2222.380 temperature=123.561 | | Etotal =-18790.123 grad(E)=19.383 E(BOND)=1331.492 E(ANGL)=909.937 | | E(DIHE)=2917.268 E(IMPR)=189.365 E(VDW )=1520.860 E(ELEC)=-25766.076 | | E(HARM)=0.000 E(CDIH)=7.143 E(NCS )=0.000 E(NOE )=99.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17052.810 E(kin)=2274.161 temperature=126.440 | | Etotal =-19326.970 grad(E)=17.843 E(BOND)=1250.851 E(ANGL)=750.471 | | E(DIHE)=2918.327 E(IMPR)=181.369 E(VDW )=1637.612 E(ELEC)=-26169.413 | | E(HARM)=0.000 E(CDIH)=6.868 E(NCS )=0.000 E(NOE )=96.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16854.795 E(kin)=2308.314 temperature=128.339 | | Etotal =-19163.109 grad(E)=18.197 E(BOND)=1245.641 E(ANGL)=783.650 | | E(DIHE)=2917.914 E(IMPR)=176.374 E(VDW )=1569.137 E(ELEC)=-25958.812 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=97.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.307 E(kin)=28.794 temperature=1.601 | | Etotal =134.134 grad(E)=0.337 E(BOND)=33.191 E(ANGL)=33.150 | | E(DIHE)=1.766 E(IMPR)=5.146 E(VDW )=32.294 E(ELEC)=116.833 | | E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=2.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17140.121 E(kin)=2261.618 temperature=125.743 | | Etotal =-19401.739 grad(E)=17.537 E(BOND)=1281.851 E(ANGL)=750.428 | | E(DIHE)=2905.391 E(IMPR)=154.378 E(VDW )=1690.069 E(ELEC)=-26285.936 | | E(HARM)=0.000 E(CDIH)=9.812 E(NCS )=0.000 E(NOE )=92.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17113.946 E(kin)=2258.084 temperature=125.546 | | Etotal =-19372.031 grad(E)=17.689 E(BOND)=1229.698 E(ANGL)=757.356 | | E(DIHE)=2914.377 E(IMPR)=171.012 E(VDW )=1659.704 E(ELEC)=-26200.491 | | E(HARM)=0.000 E(CDIH)=7.671 E(NCS )=0.000 E(NOE )=88.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.285 E(kin)=14.794 temperature=0.823 | | Etotal =19.869 grad(E)=0.146 E(BOND)=25.160 E(ANGL)=9.799 | | E(DIHE)=4.231 E(IMPR)=6.263 E(VDW )=19.244 E(ELEC)=36.986 | | E(HARM)=0.000 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=3.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16984.371 E(kin)=2283.199 temperature=126.943 | | Etotal =-19267.570 grad(E)=17.943 E(BOND)=1237.669 E(ANGL)=770.503 | | E(DIHE)=2916.145 E(IMPR)=173.693 E(VDW )=1614.420 E(ELEC)=-26079.652 | | E(HARM)=0.000 E(CDIH)=6.353 E(NCS )=0.000 E(NOE )=93.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.224 E(kin)=33.981 temperature=1.889 | | Etotal =141.793 grad(E)=0.363 E(BOND)=30.511 E(ANGL)=27.754 | | E(DIHE)=3.693 E(IMPR)=6.328 E(VDW )=52.509 E(ELEC)=148.698 | | E(HARM)=0.000 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=5.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17169.763 E(kin)=2266.358 temperature=126.006 | | Etotal =-19436.121 grad(E)=17.453 E(BOND)=1243.893 E(ANGL)=734.973 | | E(DIHE)=2924.503 E(IMPR)=174.354 E(VDW )=1629.139 E(ELEC)=-26244.561 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=97.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17178.511 E(kin)=2252.270 temperature=125.223 | | Etotal =-19430.781 grad(E)=17.561 E(BOND)=1217.546 E(ANGL)=754.130 | | E(DIHE)=2909.127 E(IMPR)=168.803 E(VDW )=1630.898 E(ELEC)=-26209.997 | | E(HARM)=0.000 E(CDIH)=7.294 E(NCS )=0.000 E(NOE )=91.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.027 E(kin)=17.944 temperature=0.998 | | Etotal =16.903 grad(E)=0.145 E(BOND)=27.872 E(ANGL)=12.513 | | E(DIHE)=6.352 E(IMPR)=11.551 E(VDW )=26.322 E(ELEC)=26.610 | | E(HARM)=0.000 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=3.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17049.084 E(kin)=2272.890 temperature=126.369 | | Etotal =-19321.974 grad(E)=17.815 E(BOND)=1230.962 E(ANGL)=765.046 | | E(DIHE)=2913.806 E(IMPR)=172.063 E(VDW )=1619.913 E(ELEC)=-26123.100 | | E(HARM)=0.000 E(CDIH)=6.666 E(NCS )=0.000 E(NOE )=92.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.929 E(kin)=33.011 temperature=1.835 | | Etotal =139.350 grad(E)=0.357 E(BOND)=31.138 E(ANGL)=25.006 | | E(DIHE)=5.787 E(IMPR)=8.745 E(VDW )=46.146 E(ELEC)=136.939 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=5.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17143.453 E(kin)=2230.973 temperature=124.039 | | Etotal =-19374.426 grad(E)=17.836 E(BOND)=1274.577 E(ANGL)=761.924 | | E(DIHE)=2919.494 E(IMPR)=156.934 E(VDW )=1686.679 E(ELEC)=-26279.314 | | E(HARM)=0.000 E(CDIH)=7.206 E(NCS )=0.000 E(NOE )=98.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17156.266 E(kin)=2244.540 temperature=124.793 | | Etotal =-19400.806 grad(E)=17.602 E(BOND)=1220.512 E(ANGL)=756.017 | | E(DIHE)=2919.462 E(IMPR)=165.823 E(VDW )=1630.987 E(ELEC)=-26191.159 | | E(HARM)=0.000 E(CDIH)=6.409 E(NCS )=0.000 E(NOE )=91.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.146 E(kin)=15.741 temperature=0.875 | | Etotal =18.225 grad(E)=0.173 E(BOND)=29.921 E(ANGL)=12.724 | | E(DIHE)=6.157 E(IMPR)=6.344 E(VDW )=21.876 E(ELEC)=33.713 | | E(HARM)=0.000 E(CDIH)=0.977 E(NCS )=0.000 E(NOE )=5.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17075.879 E(kin)=2265.802 temperature=125.975 | | Etotal =-19341.682 grad(E)=17.762 E(BOND)=1228.349 E(ANGL)=762.789 | | E(DIHE)=2915.220 E(IMPR)=170.503 E(VDW )=1622.682 E(ELEC)=-26140.115 | | E(HARM)=0.000 E(CDIH)=6.602 E(NCS )=0.000 E(NOE )=92.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.110 E(kin)=32.092 temperature=1.784 | | Etotal =125.746 grad(E)=0.334 E(BOND)=31.168 E(ANGL)=22.907 | | E(DIHE)=6.371 E(IMPR)=8.644 E(VDW )=41.710 E(ELEC)=123.357 | | E(HARM)=0.000 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=5.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.01567 -0.01908 0.01444 ang. mom. [amu A/ps] : 10582.92116 150706.52105-196276.91608 kin. ener. [Kcal/mol] : 0.29498 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17547.778 E(kin)=1799.258 temperature=100.036 | | Etotal =-19347.036 grad(E)=17.959 E(BOND)=1274.577 E(ANGL)=789.314 | | E(DIHE)=2919.494 E(IMPR)=156.934 E(VDW )=1686.679 E(ELEC)=-26279.314 | | E(HARM)=0.000 E(CDIH)=7.206 E(NCS )=0.000 E(NOE )=98.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18060.548 E(kin)=1817.014 temperature=101.023 | | Etotal =-19877.562 grad(E)=16.013 E(BOND)=1144.157 E(ANGL)=652.872 | | E(DIHE)=2930.485 E(IMPR)=158.864 E(VDW )=1717.053 E(ELEC)=-26584.968 | | E(HARM)=0.000 E(CDIH)=6.400 E(NCS )=0.000 E(NOE )=97.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17871.744 E(kin)=1860.910 temperature=103.464 | | Etotal =-19732.654 grad(E)=16.353 E(BOND)=1150.147 E(ANGL)=686.420 | | E(DIHE)=2922.842 E(IMPR)=153.249 E(VDW )=1664.954 E(ELEC)=-26405.065 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=88.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.574 E(kin)=38.345 temperature=2.132 | | Etotal =135.031 grad(E)=0.432 E(BOND)=33.564 E(ANGL)=32.034 | | E(DIHE)=5.268 E(IMPR)=6.554 E(VDW )=36.811 E(ELEC)=114.376 | | E(HARM)=0.000 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=6.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18162.242 E(kin)=1790.431 temperature=99.545 | | Etotal =-19952.673 grad(E)=15.779 E(BOND)=1145.637 E(ANGL)=642.878 | | E(DIHE)=2921.250 E(IMPR)=145.694 E(VDW )=1742.962 E(ELEC)=-26653.662 | | E(HARM)=0.000 E(CDIH)=5.682 E(NCS )=0.000 E(NOE )=96.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18113.942 E(kin)=1810.344 temperature=100.653 | | Etotal =-19924.286 grad(E)=15.847 E(BOND)=1124.434 E(ANGL)=656.460 | | E(DIHE)=2920.578 E(IMPR)=144.674 E(VDW )=1739.039 E(ELEC)=-26607.415 | | E(HARM)=0.000 E(CDIH)=7.027 E(NCS )=0.000 E(NOE )=90.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.058 E(kin)=15.858 temperature=0.882 | | Etotal =34.417 grad(E)=0.177 E(BOND)=24.918 E(ANGL)=12.054 | | E(DIHE)=4.123 E(IMPR)=6.995 E(VDW )=10.381 E(ELEC)=37.439 | | E(HARM)=0.000 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=4.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17992.843 E(kin)=1835.627 temperature=102.058 | | Etotal =-19828.470 grad(E)=16.100 E(BOND)=1137.291 E(ANGL)=671.440 | | E(DIHE)=2921.710 E(IMPR)=148.962 E(VDW )=1701.997 E(ELEC)=-26506.240 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=89.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.544 E(kin)=38.732 temperature=2.153 | | Etotal =137.440 grad(E)=0.416 E(BOND)=32.234 E(ANGL)=28.463 | | E(DIHE)=4.864 E(IMPR)=8.020 E(VDW )=45.864 E(ELEC)=132.205 | | E(HARM)=0.000 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=6.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18122.030 E(kin)=1817.333 temperature=101.041 | | Etotal =-19939.363 grad(E)=15.779 E(BOND)=1120.610 E(ANGL)=648.130 | | E(DIHE)=2924.621 E(IMPR)=150.700 E(VDW )=1678.057 E(ELEC)=-26563.986 | | E(HARM)=0.000 E(CDIH)=7.286 E(NCS )=0.000 E(NOE )=95.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18136.953 E(kin)=1794.419 temperature=99.767 | | Etotal =-19931.372 grad(E)=15.800 E(BOND)=1124.093 E(ANGL)=655.059 | | E(DIHE)=2923.118 E(IMPR)=143.900 E(VDW )=1710.127 E(ELEC)=-26582.753 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=88.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.395 E(kin)=11.226 temperature=0.624 | | Etotal =16.745 grad(E)=0.103 E(BOND)=26.582 E(ANGL)=10.343 | | E(DIHE)=3.376 E(IMPR)=4.856 E(VDW )=13.927 E(ELEC)=29.793 | | E(HARM)=0.000 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=3.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18040.879 E(kin)=1821.891 temperature=101.295 | | Etotal =-19862.770 grad(E)=16.000 E(BOND)=1132.891 E(ANGL)=665.979 | | E(DIHE)=2922.179 E(IMPR)=147.274 E(VDW )=1704.707 E(ELEC)=-26531.744 | | E(HARM)=0.000 E(CDIH)=6.576 E(NCS )=0.000 E(NOE )=89.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.997 E(kin)=37.676 temperature=2.095 | | Etotal =122.636 grad(E)=0.372 E(BOND)=31.096 E(ANGL)=25.207 | | E(DIHE)=4.473 E(IMPR)=7.512 E(VDW )=38.493 E(ELEC)=115.104 | | E(HARM)=0.000 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=5.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18134.829 E(kin)=1796.703 temperature=99.894 | | Etotal =-19931.532 grad(E)=15.878 E(BOND)=1143.711 E(ANGL)=685.668 | | E(DIHE)=2917.466 E(IMPR)=137.687 E(VDW )=1684.362 E(ELEC)=-26593.220 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=88.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18124.926 E(kin)=1799.726 temperature=100.062 | | Etotal =-19924.652 grad(E)=15.823 E(BOND)=1119.792 E(ANGL)=656.619 | | E(DIHE)=2922.214 E(IMPR)=144.864 E(VDW )=1689.597 E(ELEC)=-26555.452 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=92.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.965 E(kin)=10.223 temperature=0.568 | | Etotal =11.565 grad(E)=0.090 E(BOND)=23.020 E(ANGL)=12.134 | | E(DIHE)=4.248 E(IMPR)=4.547 E(VDW )=11.776 E(ELEC)=25.740 | | E(HARM)=0.000 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=3.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18061.891 E(kin)=1816.350 temperature=100.987 | | Etotal =-19878.241 grad(E)=15.956 E(BOND)=1129.617 E(ANGL)=663.639 | | E(DIHE)=2922.188 E(IMPR)=146.672 E(VDW )=1700.929 E(ELEC)=-26537.671 | | E(HARM)=0.000 E(CDIH)=6.330 E(NCS )=0.000 E(NOE )=90.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.438 E(kin)=34.393 temperature=1.912 | | Etotal =109.687 grad(E)=0.334 E(BOND)=29.831 E(ANGL)=23.017 | | E(DIHE)=4.418 E(IMPR)=6.970 E(VDW )=34.478 E(ELEC)=101.033 | | E(HARM)=0.000 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=5.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : -0.01604 0.02273 -0.01621 ang. mom. [amu A/ps] :-248874.57352 -82832.32482 -83793.50189 kin. ener. [Kcal/mol] : 0.37379 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18598.386 E(kin)=1333.146 temperature=74.121 | | Etotal =-19931.532 grad(E)=15.878 E(BOND)=1143.711 E(ANGL)=685.668 | | E(DIHE)=2917.466 E(IMPR)=137.687 E(VDW )=1684.362 E(ELEC)=-26593.220 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=88.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19055.247 E(kin)=1371.558 temperature=76.257 | | Etotal =-20426.805 grad(E)=13.897 E(BOND)=1048.513 E(ANGL)=578.720 | | E(DIHE)=2898.714 E(IMPR)=124.540 E(VDW )=1758.508 E(ELEC)=-26935.957 | | E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=94.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18873.112 E(kin)=1404.928 temperature=78.112 | | Etotal =-20278.040 grad(E)=14.385 E(BOND)=1037.392 E(ANGL)=594.337 | | E(DIHE)=2909.841 E(IMPR)=128.571 E(VDW )=1687.959 E(ELEC)=-26732.670 | | E(HARM)=0.000 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=90.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.065 E(kin)=29.592 temperature=1.645 | | Etotal =128.055 grad(E)=0.422 E(BOND)=27.124 E(ANGL)=27.454 | | E(DIHE)=5.267 E(IMPR)=4.696 E(VDW )=37.308 E(ELEC)=112.886 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=4.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19143.174 E(kin)=1332.857 temperature=74.105 | | Etotal =-20476.030 grad(E)=13.800 E(BOND)=1061.328 E(ANGL)=549.963 | | E(DIHE)=2920.831 E(IMPR)=124.745 E(VDW )=1830.960 E(ELEC)=-27060.863 | | E(HARM)=0.000 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=90.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19108.957 E(kin)=1358.777 temperature=75.546 | | Etotal =-20467.734 grad(E)=13.808 E(BOND)=1020.502 E(ANGL)=565.543 | | E(DIHE)=2915.581 E(IMPR)=123.119 E(VDW )=1818.958 E(ELEC)=-27003.781 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=86.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.070 E(kin)=14.716 temperature=0.818 | | Etotal =21.613 grad(E)=0.155 E(BOND)=18.710 E(ANGL)=11.339 | | E(DIHE)=4.310 E(IMPR)=3.803 E(VDW )=21.698 E(ELEC)=39.912 | | E(HARM)=0.000 E(CDIH)=1.263 E(NCS )=0.000 E(NOE )=2.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18991.035 E(kin)=1381.852 temperature=76.829 | | Etotal =-20372.887 grad(E)=14.096 E(BOND)=1028.947 E(ANGL)=579.940 | | E(DIHE)=2912.711 E(IMPR)=125.845 E(VDW )=1753.458 E(ELEC)=-26868.225 | | E(HARM)=0.000 E(CDIH)=5.826 E(NCS )=0.000 E(NOE )=88.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.533 E(kin)=32.842 temperature=1.826 | | Etotal =132.017 grad(E)=0.429 E(BOND)=24.783 E(ANGL)=25.464 | | E(DIHE)=5.603 E(IMPR)=5.068 E(VDW )=72.260 E(ELEC)=159.823 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=4.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19145.118 E(kin)=1347.355 temperature=74.911 | | Etotal =-20492.473 grad(E)=13.748 E(BOND)=1005.181 E(ANGL)=560.529 | | E(DIHE)=2931.608 E(IMPR)=124.521 E(VDW )=1746.652 E(ELEC)=-26957.135 | | E(HARM)=0.000 E(CDIH)=7.048 E(NCS )=0.000 E(NOE )=89.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19143.721 E(kin)=1349.642 temperature=75.038 | | Etotal =-20493.363 grad(E)=13.710 E(BOND)=1013.355 E(ANGL)=559.032 | | E(DIHE)=2918.392 E(IMPR)=124.448 E(VDW )=1787.185 E(ELEC)=-26989.635 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=87.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.418 E(kin)=10.537 temperature=0.586 | | Etotal =10.112 grad(E)=0.120 E(BOND)=18.159 E(ANGL)=10.446 | | E(DIHE)=4.791 E(IMPR)=5.500 E(VDW )=34.783 E(ELEC)=34.834 | | E(HARM)=0.000 E(CDIH)=0.942 E(NCS )=0.000 E(NOE )=3.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19041.930 E(kin)=1371.116 temperature=76.232 | | Etotal =-20413.046 grad(E)=13.967 E(BOND)=1023.750 E(ANGL)=572.971 | | E(DIHE)=2914.605 E(IMPR)=125.380 E(VDW )=1764.701 E(ELEC)=-26908.695 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=88.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.401 E(kin)=31.411 temperature=1.746 | | Etotal =121.978 grad(E)=0.401 E(BOND)=23.946 E(ANGL)=23.786 | | E(DIHE)=5.979 E(IMPR)=5.258 E(VDW )=64.320 E(ELEC)=143.906 | | E(HARM)=0.000 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=3.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19114.471 E(kin)=1339.646 temperature=74.482 | | Etotal =-20454.118 grad(E)=14.086 E(BOND)=1031.181 E(ANGL)=576.011 | | E(DIHE)=2916.623 E(IMPR)=120.563 E(VDW )=1781.302 E(ELEC)=-26978.238 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=93.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19134.510 E(kin)=1345.372 temperature=74.801 | | Etotal =-20479.882 grad(E)=13.736 E(BOND)=1015.059 E(ANGL)=564.843 | | E(DIHE)=2923.180 E(IMPR)=124.755 E(VDW )=1745.850 E(ELEC)=-26946.054 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=87.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.443 E(kin)=11.521 temperature=0.641 | | Etotal =17.435 grad(E)=0.161 E(BOND)=19.019 E(ANGL)=12.478 | | E(DIHE)=4.864 E(IMPR)=4.670 E(VDW )=17.657 E(ELEC)=26.445 | | E(HARM)=0.000 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=3.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19065.075 E(kin)=1364.680 temperature=75.874 | | Etotal =-20429.755 grad(E)=13.909 E(BOND)=1021.577 E(ANGL)=570.939 | | E(DIHE)=2916.749 E(IMPR)=125.224 E(VDW )=1759.988 E(ELEC)=-26918.035 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=88.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.945 E(kin)=29.957 temperature=1.666 | | Etotal =109.875 grad(E)=0.370 E(BOND)=23.122 E(ANGL)=21.809 | | E(DIHE)=6.820 E(IMPR)=5.124 E(VDW )=56.986 E(ELEC)=126.366 | | E(HARM)=0.000 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=3.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : -0.00226 -0.02252 0.00873 ang. mom. [amu A/ps] : -96278.44583 73215.24489 52136.11611 kin. ener. [Kcal/mol] : 0.21219 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19563.854 E(kin)=890.264 temperature=49.497 | | Etotal =-20454.118 grad(E)=14.086 E(BOND)=1031.181 E(ANGL)=576.011 | | E(DIHE)=2916.623 E(IMPR)=120.563 E(VDW )=1781.302 E(ELEC)=-26978.238 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=93.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20055.774 E(kin)=918.238 temperature=51.053 | | Etotal =-20974.012 grad(E)=11.464 E(BOND)=933.500 E(ANGL)=466.171 | | E(DIHE)=2923.036 E(IMPR)=105.048 E(VDW )=1795.220 E(ELEC)=-27291.255 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=88.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19869.112 E(kin)=959.357 temperature=53.339 | | Etotal =-20828.469 grad(E)=11.934 E(BOND)=936.502 E(ANGL)=490.719 | | E(DIHE)=2919.849 E(IMPR)=107.397 E(VDW )=1761.641 E(ELEC)=-27136.652 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=87.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.086 E(kin)=31.224 temperature=1.736 | | Etotal =128.617 grad(E)=0.566 E(BOND)=24.462 E(ANGL)=26.573 | | E(DIHE)=3.313 E(IMPR)=3.801 E(VDW )=17.715 E(ELEC)=97.637 | | E(HARM)=0.000 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=3.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20117.959 E(kin)=910.665 temperature=50.632 | | Etotal =-21028.624 grad(E)=11.007 E(BOND)=949.705 E(ANGL)=459.775 | | E(DIHE)=2909.141 E(IMPR)=98.995 E(VDW )=1913.762 E(ELEC)=-27451.643 | | E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=86.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20094.753 E(kin)=906.461 temperature=50.398 | | Etotal =-21001.214 grad(E)=11.260 E(BOND)=919.085 E(ANGL)=468.591 | | E(DIHE)=2909.506 E(IMPR)=103.304 E(VDW )=1871.731 E(ELEC)=-27364.420 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=86.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.517 E(kin)=11.838 temperature=0.658 | | Etotal =17.759 grad(E)=0.286 E(BOND)=12.304 E(ANGL)=12.143 | | E(DIHE)=3.839 E(IMPR)=5.671 E(VDW )=38.598 E(ELEC)=48.754 | | E(HARM)=0.000 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=2.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19981.932 E(kin)=932.909 temperature=51.868 | | Etotal =-20914.841 grad(E)=11.597 E(BOND)=927.794 E(ANGL)=479.655 | | E(DIHE)=2914.677 E(IMPR)=105.350 E(VDW )=1816.686 E(ELEC)=-27250.536 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=87.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.250 E(kin)=35.455 temperature=1.971 | | Etotal =126.052 grad(E)=0.561 E(BOND)=21.230 E(ANGL)=23.435 | | E(DIHE)=6.293 E(IMPR)=5.243 E(VDW )=62.703 E(ELEC)=137.566 | | E(HARM)=0.000 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=2.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20098.517 E(kin)=911.858 temperature=50.698 | | Etotal =-21010.375 grad(E)=11.103 E(BOND)=926.239 E(ANGL)=461.755 | | E(DIHE)=2903.383 E(IMPR)=102.354 E(VDW )=1851.984 E(ELEC)=-27348.329 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=87.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20120.125 E(kin)=896.976 temperature=49.871 | | Etotal =-21017.101 grad(E)=11.199 E(BOND)=915.463 E(ANGL)=464.928 | | E(DIHE)=2906.187 E(IMPR)=102.371 E(VDW )=1894.085 E(ELEC)=-27389.846 | | E(HARM)=0.000 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=84.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.172 E(kin)=11.706 temperature=0.651 | | Etotal =18.110 grad(E)=0.223 E(BOND)=14.465 E(ANGL)=8.870 | | E(DIHE)=2.205 E(IMPR)=3.618 E(VDW )=22.102 E(ELEC)=38.240 | | E(HARM)=0.000 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=1.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20027.997 E(kin)=920.931 temperature=51.202 | | Etotal =-20948.928 grad(E)=11.464 E(BOND)=923.683 E(ANGL)=474.746 | | E(DIHE)=2911.847 E(IMPR)=104.357 E(VDW )=1842.486 E(ELEC)=-27296.973 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=86.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.420 E(kin)=34.215 temperature=1.902 | | Etotal =114.131 grad(E)=0.511 E(BOND)=20.100 E(ANGL)=20.989 | | E(DIHE)=6.636 E(IMPR)=4.966 E(VDW )=64.150 E(ELEC)=131.972 | | E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=2.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20088.148 E(kin)=886.426 temperature=49.284 | | Etotal =-20974.574 grad(E)=11.431 E(BOND)=926.032 E(ANGL)=490.834 | | E(DIHE)=2917.040 E(IMPR)=99.289 E(VDW )=1804.399 E(ELEC)=-27300.780 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=84.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20099.309 E(kin)=897.742 temperature=49.913 | | Etotal =-20997.051 grad(E)=11.275 E(BOND)=911.624 E(ANGL)=470.836 | | E(DIHE)=2907.437 E(IMPR)=101.070 E(VDW )=1809.463 E(ELEC)=-27289.564 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=87.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.889 E(kin)=7.763 temperature=0.432 | | Etotal =9.605 grad(E)=0.142 E(BOND)=14.609 E(ANGL)=9.049 | | E(DIHE)=4.037 E(IMPR)=2.442 E(VDW )=18.489 E(ELEC)=22.363 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=1.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20045.825 E(kin)=915.134 temperature=50.880 | | Etotal =-20960.959 grad(E)=11.417 E(BOND)=920.668 E(ANGL)=473.768 | | E(DIHE)=2910.745 E(IMPR)=103.535 E(VDW )=1834.230 E(ELEC)=-27295.121 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=86.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.001 E(kin)=31.526 temperature=1.753 | | Etotal =101.127 grad(E)=0.456 E(BOND)=19.587 E(ANGL)=18.808 | | E(DIHE)=6.384 E(IMPR)=4.692 E(VDW )=58.106 E(ELEC)=114.881 | | E(HARM)=0.000 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=2.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00891 -0.00917 -0.00065 ang. mom. [amu A/ps] : 54943.28192 44251.20632 -16972.52674 kin. ener. [Kcal/mol] : 0.05913 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20521.474 E(kin)=453.100 temperature=25.192 | | Etotal =-20974.574 grad(E)=11.431 E(BOND)=926.032 E(ANGL)=490.834 | | E(DIHE)=2917.040 E(IMPR)=99.289 E(VDW )=1804.399 E(ELEC)=-27300.780 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=84.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21014.576 E(kin)=467.894 temperature=26.014 | | Etotal =-21482.470 grad(E)=7.982 E(BOND)=815.493 E(ANGL)=366.970 | | E(DIHE)=2902.877 E(IMPR)=79.786 E(VDW )=1876.425 E(ELEC)=-27613.035 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=84.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20836.825 E(kin)=509.666 temperature=28.337 | | Etotal =-21346.491 grad(E)=8.634 E(BOND)=823.029 E(ANGL)=392.078 | | E(DIHE)=2906.214 E(IMPR)=83.241 E(VDW )=1821.815 E(ELEC)=-27463.522 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=86.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.454 E(kin)=33.730 temperature=1.875 | | Etotal =121.788 grad(E)=0.708 E(BOND)=21.682 E(ANGL)=27.187 | | E(DIHE)=4.333 E(IMPR)=3.945 E(VDW )=26.920 E(ELEC)=96.614 | | E(HARM)=0.000 E(CDIH)=0.399 E(NCS )=0.000 E(NOE )=1.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21083.723 E(kin)=449.814 temperature=25.009 | | Etotal =-21533.538 grad(E)=7.580 E(BOND)=826.860 E(ANGL)=359.569 | | E(DIHE)=2904.782 E(IMPR)=78.359 E(VDW )=1974.973 E(ELEC)=-27763.853 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=81.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21052.575 E(kin)=457.529 temperature=25.438 | | Etotal =-21510.104 grad(E)=7.770 E(BOND)=809.277 E(ANGL)=365.626 | | E(DIHE)=2902.507 E(IMPR)=78.337 E(VDW )=1936.297 E(ELEC)=-27689.002 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=82.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.370 E(kin)=9.021 temperature=0.502 | | Etotal =19.434 grad(E)=0.249 E(BOND)=11.265 E(ANGL)=6.503 | | E(DIHE)=1.830 E(IMPR)=1.747 E(VDW )=29.977 E(ELEC)=48.164 | | E(HARM)=0.000 E(CDIH)=0.489 E(NCS )=0.000 E(NOE )=1.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20944.700 E(kin)=483.597 temperature=26.887 | | Etotal =-21428.297 grad(E)=8.202 E(BOND)=816.153 E(ANGL)=378.852 | | E(DIHE)=2904.360 E(IMPR)=80.789 E(VDW )=1879.056 E(ELEC)=-27576.262 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=84.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.572 E(kin)=35.905 temperature=1.996 | | Etotal =119.571 grad(E)=0.685 E(BOND)=18.595 E(ANGL)=23.783 | | E(DIHE)=3.808 E(IMPR)=3.914 E(VDW )=63.939 E(ELEC)=136.152 | | E(HARM)=0.000 E(CDIH)=0.453 E(NCS )=0.000 E(NOE )=2.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21078.377 E(kin)=457.252 temperature=25.423 | | Etotal =-21535.629 grad(E)=7.560 E(BOND)=806.535 E(ANGL)=359.687 | | E(DIHE)=2913.838 E(IMPR)=78.704 E(VDW )=1920.827 E(ELEC)=-27705.348 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=84.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21080.755 E(kin)=449.231 temperature=24.977 | | Etotal =-21529.986 grad(E)=7.659 E(BOND)=806.209 E(ANGL)=363.171 | | E(DIHE)=2907.184 E(IMPR)=79.645 E(VDW )=1942.762 E(ELEC)=-27717.072 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=83.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.379 E(kin)=6.229 temperature=0.346 | | Etotal =6.465 grad(E)=0.148 E(BOND)=9.863 E(ANGL)=4.327 | | E(DIHE)=2.268 E(IMPR)=2.295 E(VDW )=18.062 E(ELEC)=18.165 | | E(HARM)=0.000 E(CDIH)=0.588 E(NCS )=0.000 E(NOE )=1.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20990.052 E(kin)=472.142 temperature=26.250 | | Etotal =-21462.194 grad(E)=8.021 E(BOND)=812.839 E(ANGL)=373.625 | | E(DIHE)=2905.302 E(IMPR)=80.407 E(VDW )=1900.291 E(ELEC)=-27623.199 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=84.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.397 E(kin)=33.687 temperature=1.873 | | Etotal =108.827 grad(E)=0.621 E(BOND)=16.880 E(ANGL)=20.928 | | E(DIHE)=3.627 E(IMPR)=3.501 E(VDW )=61.123 E(ELEC)=129.901 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=2.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21051.701 E(kin)=437.577 temperature=24.329 | | Etotal =-21489.278 grad(E)=8.068 E(BOND)=816.785 E(ANGL)=382.164 | | E(DIHE)=2907.958 E(IMPR)=81.974 E(VDW )=1899.230 E(ELEC)=-27665.356 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=83.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21067.759 E(kin)=446.169 temperature=24.806 | | Etotal =-21513.928 grad(E)=7.723 E(BOND)=805.363 E(ANGL)=365.921 | | E(DIHE)=2910.007 E(IMPR)=80.438 E(VDW )=1916.841 E(ELEC)=-27681.408 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=84.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.905 E(kin)=5.095 temperature=0.283 | | Etotal =9.360 grad(E)=0.124 E(BOND)=9.834 E(ANGL)=6.701 | | E(DIHE)=3.136 E(IMPR)=2.533 E(VDW )=9.172 E(ELEC)=13.984 | | E(HARM)=0.000 E(CDIH)=0.543 E(NCS )=0.000 E(NOE )=1.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21009.479 E(kin)=465.649 temperature=25.889 | | Etotal =-21475.127 grad(E)=7.947 E(BOND)=810.970 E(ANGL)=371.699 | | E(DIHE)=2906.478 E(IMPR)=80.415 E(VDW )=1904.429 E(ELEC)=-27637.751 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=84.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.370 E(kin)=31.370 temperature=1.744 | | Etotal =96.986 grad(E)=0.556 E(BOND)=15.759 E(ANGL)=18.731 | | E(DIHE)=4.059 E(IMPR)=3.286 E(VDW )=53.614 E(ELEC)=115.499 | | E(HARM)=0.000 E(CDIH)=0.538 E(NCS )=0.000 E(NOE )=2.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92918 -37.10440 -3.87286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 0.000000E+00 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end POWELL: number of degrees of freedom= 18102 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21489.278 grad(E)=8.068 E(BOND)=816.785 E(ANGL)=382.164 | | E(DIHE)=2907.958 E(IMPR)=81.974 E(VDW )=1899.230 E(ELEC)=-27665.356 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=83.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21497.226 grad(E)=7.830 E(BOND)=813.073 E(ANGL)=378.859 | | E(DIHE)=2907.932 E(IMPR)=81.249 E(VDW )=1899.081 E(ELEC)=-27665.348 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=83.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21557.984 grad(E)=5.845 E(BOND)=783.801 E(ANGL)=353.933 | | E(DIHE)=2907.746 E(IMPR)=76.367 E(VDW )=1897.817 E(ELEC)=-27665.277 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=83.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21625.147 grad(E)=4.741 E(BOND)=742.353 E(ANGL)=329.844 | | E(DIHE)=2907.712 E(IMPR)=77.645 E(VDW )=1895.146 E(ELEC)=-27665.081 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=82.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21638.594 grad(E)=7.948 E(BOND)=718.971 E(ANGL)=324.464 | | E(DIHE)=2906.760 E(IMPR)=97.094 E(VDW )=1893.499 E(ELEC)=-27665.816 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=82.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21652.535 grad(E)=4.201 E(BOND)=725.805 E(ANGL)=325.784 | | E(DIHE)=2907.114 E(IMPR)=73.407 E(VDW )=1894.117 E(ELEC)=-27665.509 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=82.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21683.128 grad(E)=2.402 E(BOND)=711.801 E(ANGL)=318.105 | | E(DIHE)=2906.520 E(IMPR)=67.867 E(VDW )=1893.206 E(ELEC)=-27666.828 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=82.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21689.801 grad(E)=2.799 E(BOND)=708.555 E(ANGL)=315.305 | | E(DIHE)=2906.205 E(IMPR)=69.372 E(VDW )=1892.693 E(ELEC)=-27667.805 | | E(HARM)=0.000 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=82.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21702.941 grad(E)=3.134 E(BOND)=705.653 E(ANGL)=310.583 | | E(DIHE)=2906.647 E(IMPR)=68.180 E(VDW )=1891.431 E(ELEC)=-27671.256 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=81.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21703.522 grad(E)=2.556 E(BOND)=705.677 E(ANGL)=311.055 | | E(DIHE)=2906.548 E(IMPR)=66.414 E(VDW )=1891.628 E(ELEC)=-27670.666 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=81.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21716.002 grad(E)=2.575 E(BOND)=702.911 E(ANGL)=307.325 | | E(DIHE)=2906.785 E(IMPR)=65.950 E(VDW )=1890.156 E(ELEC)=-27675.037 | | E(HARM)=0.000 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=81.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21716.106 grad(E)=2.820 E(BOND)=702.846 E(ANGL)=307.079 | | E(DIHE)=2906.815 E(IMPR)=66.687 E(VDW )=1890.020 E(ELEC)=-27675.473 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=81.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21734.082 grad(E)=1.734 E(BOND)=701.017 E(ANGL)=303.705 | | E(DIHE)=2906.458 E(IMPR)=62.488 E(VDW )=1888.040 E(ELEC)=-27681.698 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=81.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21738.123 grad(E)=2.176 E(BOND)=702.779 E(ANGL)=303.178 | | E(DIHE)=2906.279 E(IMPR)=63.248 E(VDW )=1886.783 E(ELEC)=-27686.340 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=82.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21753.497 grad(E)=2.115 E(BOND)=700.869 E(ANGL)=300.199 | | E(DIHE)=2906.073 E(IMPR)=62.607 E(VDW )=1884.910 E(ELEC)=-27694.124 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=82.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21753.973 grad(E)=2.517 E(BOND)=701.459 E(ANGL)=300.165 | | E(DIHE)=2906.048 E(IMPR)=63.490 E(VDW )=1884.586 E(ELEC)=-27695.742 | | E(HARM)=0.000 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=82.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21765.452 grad(E)=3.781 E(BOND)=704.089 E(ANGL)=296.202 | | E(DIHE)=2906.175 E(IMPR)=67.548 E(VDW )=1882.506 E(ELEC)=-27708.661 | | E(HARM)=0.000 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=83.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-21766.394 grad(E)=2.916 E(BOND)=702.961 E(ANGL)=296.682 | | E(DIHE)=2906.134 E(IMPR)=64.310 E(VDW )=1882.876 E(ELEC)=-27705.885 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21781.919 grad(E)=2.082 E(BOND)=704.294 E(ANGL)=293.197 | | E(DIHE)=2906.349 E(IMPR)=63.296 E(VDW )=1881.393 E(ELEC)=-27717.681 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=83.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21782.950 grad(E)=2.599 E(BOND)=705.698 E(ANGL)=292.843 | | E(DIHE)=2906.438 E(IMPR)=65.101 E(VDW )=1881.044 E(ELEC)=-27721.584 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=83.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21795.326 grad(E)=2.505 E(BOND)=707.227 E(ANGL)=291.983 | | E(DIHE)=2906.259 E(IMPR)=65.265 E(VDW )=1879.803 E(ELEC)=-27733.818 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=84.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21795.369 grad(E)=2.362 E(BOND)=706.974 E(ANGL)=291.948 | | E(DIHE)=2906.265 E(IMPR)=64.806 E(VDW )=1879.850 E(ELEC)=-27733.140 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=84.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21806.489 grad(E)=1.685 E(BOND)=707.152 E(ANGL)=291.089 | | E(DIHE)=2905.711 E(IMPR)=63.841 E(VDW )=1879.066 E(ELEC)=-27741.320 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=84.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21806.567 grad(E)=1.825 E(BOND)=707.449 E(ANGL)=291.140 | | E(DIHE)=2905.664 E(IMPR)=64.230 E(VDW )=1879.023 E(ELEC)=-27742.061 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=84.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21814.178 grad(E)=1.469 E(BOND)=706.832 E(ANGL)=290.231 | | E(DIHE)=2905.621 E(IMPR)=62.335 E(VDW )=1878.702 E(ELEC)=-27745.830 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=84.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21814.327 grad(E)=1.679 E(BOND)=707.024 E(ANGL)=290.259 | | E(DIHE)=2905.622 E(IMPR)=62.598 E(VDW )=1878.676 E(ELEC)=-27746.434 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=84.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21821.126 grad(E)=2.122 E(BOND)=705.981 E(ANGL)=288.914 | | E(DIHE)=2905.363 E(IMPR)=63.224 E(VDW )=1878.370 E(ELEC)=-27750.602 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=84.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21821.135 grad(E)=2.198 E(BOND)=705.989 E(ANGL)=288.892 | | E(DIHE)=2905.355 E(IMPR)=63.402 E(VDW )=1878.365 E(ELEC)=-27750.752 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=84.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21830.066 grad(E)=1.397 E(BOND)=705.155 E(ANGL)=288.399 | | E(DIHE)=2904.877 E(IMPR)=61.788 E(VDW )=1878.354 E(ELEC)=-27755.782 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=83.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21831.027 grad(E)=1.767 E(BOND)=705.544 E(ANGL)=288.749 | | E(DIHE)=2904.682 E(IMPR)=62.635 E(VDW )=1878.463 E(ELEC)=-27758.053 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=83.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21839.766 grad(E)=1.278 E(BOND)=702.631 E(ANGL)=288.643 | | E(DIHE)=2904.609 E(IMPR)=61.999 E(VDW )=1878.707 E(ELEC)=-27762.740 | | E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=83.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21841.101 grad(E)=1.737 E(BOND)=702.316 E(ANGL)=289.300 | | E(DIHE)=2904.591 E(IMPR)=62.973 E(VDW )=1878.997 E(ELEC)=-27765.415 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=82.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21836.966 grad(E)=4.581 E(BOND)=701.908 E(ANGL)=289.993 | | E(DIHE)=2904.276 E(IMPR)=72.632 E(VDW )=1879.768 E(ELEC)=-27771.623 | | E(HARM)=0.000 E(CDIH)=3.498 E(NCS )=0.000 E(NOE )=82.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-21845.101 grad(E)=1.593 E(BOND)=701.238 E(ANGL)=289.130 | | E(DIHE)=2904.446 E(IMPR)=62.755 E(VDW )=1879.220 E(ELEC)=-27767.979 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=82.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-21849.830 grad(E)=1.038 E(BOND)=700.289 E(ANGL)=288.304 | | E(DIHE)=2904.226 E(IMPR)=62.041 E(VDW )=1879.292 E(ELEC)=-27770.203 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=82.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-21850.737 grad(E)=1.367 E(BOND)=700.287 E(ANGL)=288.179 | | E(DIHE)=2904.093 E(IMPR)=62.624 E(VDW )=1879.395 E(ELEC)=-27771.686 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=82.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21856.743 grad(E)=1.085 E(BOND)=700.009 E(ANGL)=287.412 | | E(DIHE)=2904.161 E(IMPR)=62.198 E(VDW )=1879.614 E(ELEC)=-27776.261 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=82.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21858.273 grad(E)=1.625 E(BOND)=700.876 E(ANGL)=287.512 | | E(DIHE)=2904.245 E(IMPR)=63.201 E(VDW )=1879.913 E(ELEC)=-27779.996 | | E(HARM)=0.000 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=82.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21861.286 grad(E)=2.886 E(BOND)=703.340 E(ANGL)=288.247 | | E(DIHE)=2904.683 E(IMPR)=65.614 E(VDW )=1881.349 E(ELEC)=-27790.520 | | E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=82.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21862.982 grad(E)=1.699 E(BOND)=701.981 E(ANGL)=287.649 | | E(DIHE)=2904.506 E(IMPR)=62.751 E(VDW )=1880.743 E(ELEC)=-27786.585 | | E(HARM)=0.000 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=82.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21868.200 grad(E)=1.391 E(BOND)=703.192 E(ANGL)=287.642 | | E(DIHE)=2904.525 E(IMPR)=62.120 E(VDW )=1881.866 E(ELEC)=-27793.780 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=82.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21868.261 grad(E)=1.546 E(BOND)=703.468 E(ANGL)=287.718 | | E(DIHE)=2904.531 E(IMPR)=62.377 E(VDW )=1882.017 E(ELEC)=-27794.645 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=82.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21873.408 grad(E)=1.247 E(BOND)=704.154 E(ANGL)=287.375 | | E(DIHE)=2904.179 E(IMPR)=61.805 E(VDW )=1883.355 E(ELEC)=-27800.870 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=82.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21873.585 grad(E)=1.485 E(BOND)=704.531 E(ANGL)=287.437 | | E(DIHE)=2904.105 E(IMPR)=62.235 E(VDW )=1883.682 E(ELEC)=-27802.253 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=82.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21877.917 grad(E)=1.572 E(BOND)=704.793 E(ANGL)=286.718 | | E(DIHE)=2904.103 E(IMPR)=62.438 E(VDW )=1885.455 E(ELEC)=-27808.023 | | E(HARM)=0.000 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=83.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21877.980 grad(E)=1.394 E(BOND)=704.653 E(ANGL)=286.721 | | E(DIHE)=2904.100 E(IMPR)=62.100 E(VDW )=1885.252 E(ELEC)=-27807.408 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=83.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21882.547 grad(E)=1.024 E(BOND)=704.755 E(ANGL)=286.120 | | E(DIHE)=2904.131 E(IMPR)=61.173 E(VDW )=1886.912 E(ELEC)=-27811.977 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=82.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21882.703 grad(E)=1.211 E(BOND)=705.029 E(ANGL)=286.129 | | E(DIHE)=2904.143 E(IMPR)=61.380 E(VDW )=1887.305 E(ELEC)=-27812.985 | | E(HARM)=0.000 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=82.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21885.919 grad(E)=1.563 E(BOND)=705.397 E(ANGL)=285.768 | | E(DIHE)=2903.916 E(IMPR)=61.937 E(VDW )=1889.129 E(ELEC)=-27818.355 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=82.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21885.952 grad(E)=1.417 E(BOND)=705.296 E(ANGL)=285.757 | | E(DIHE)=2903.934 E(IMPR)=61.688 E(VDW )=1888.956 E(ELEC)=-27817.870 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=82.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21889.444 grad(E)=1.054 E(BOND)=705.858 E(ANGL)=285.856 | | E(DIHE)=2903.730 E(IMPR)=60.958 E(VDW )=1890.765 E(ELEC)=-27822.974 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=82.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21889.464 grad(E)=1.133 E(BOND)=705.964 E(ANGL)=285.909 | | E(DIHE)=2903.714 E(IMPR)=61.044 E(VDW )=1890.918 E(ELEC)=-27823.386 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=82.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21892.871 grad(E)=0.871 E(BOND)=705.030 E(ANGL)=285.121 | | E(DIHE)=2903.771 E(IMPR)=61.086 E(VDW )=1892.097 E(ELEC)=-27826.107 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=82.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-21894.087 grad(E)=1.331 E(BOND)=704.830 E(ANGL)=284.819 | | E(DIHE)=2903.854 E(IMPR)=62.014 E(VDW )=1893.417 E(ELEC)=-27828.953 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=82.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21894.845 grad(E)=2.540 E(BOND)=703.327 E(ANGL)=283.920 | | E(DIHE)=2904.136 E(IMPR)=64.705 E(VDW )=1896.230 E(ELEC)=-27832.935 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=82.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21896.604 grad(E)=1.245 E(BOND)=703.704 E(ANGL)=284.117 | | E(DIHE)=2904.000 E(IMPR)=61.956 E(VDW )=1894.909 E(ELEC)=-27831.129 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=82.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21899.397 grad(E)=0.771 E(BOND)=702.261 E(ANGL)=283.398 | | E(DIHE)=2904.185 E(IMPR)=61.408 E(VDW )=1896.277 E(ELEC)=-27832.851 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=82.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21899.619 grad(E)=0.950 E(BOND)=701.953 E(ANGL)=283.275 | | E(DIHE)=2904.262 E(IMPR)=61.601 E(VDW )=1896.805 E(ELEC)=-27833.488 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=82.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21902.036 grad(E)=0.691 E(BOND)=701.571 E(ANGL)=282.962 | | E(DIHE)=2904.478 E(IMPR)=61.292 E(VDW )=1897.911 E(ELEC)=-27836.367 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=82.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21902.440 grad(E)=0.947 E(BOND)=701.671 E(ANGL)=282.973 | | E(DIHE)=2904.627 E(IMPR)=61.582 E(VDW )=1898.609 E(ELEC)=-27838.115 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=82.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21904.389 grad(E)=1.566 E(BOND)=702.679 E(ANGL)=283.001 | | E(DIHE)=2904.933 E(IMPR)=62.581 E(VDW )=1900.349 E(ELEC)=-27844.264 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=82.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-21904.592 grad(E)=1.178 E(BOND)=702.305 E(ANGL)=282.904 | | E(DIHE)=2904.858 E(IMPR)=61.945 E(VDW )=1899.928 E(ELEC)=-27842.823 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=82.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21907.108 grad(E)=0.860 E(BOND)=703.054 E(ANGL)=282.750 | | E(DIHE)=2905.098 E(IMPR)=61.567 E(VDW )=1901.301 E(ELEC)=-27847.356 | | E(HARM)=0.000 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=83.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21907.183 grad(E)=1.005 E(BOND)=703.311 E(ANGL)=282.785 | | E(DIHE)=2905.151 E(IMPR)=61.737 E(VDW )=1901.592 E(ELEC)=-27848.280 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=83.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21909.712 grad(E)=0.802 E(BOND)=703.061 E(ANGL)=282.084 | | E(DIHE)=2905.287 E(IMPR)=61.452 E(VDW )=1902.876 E(ELEC)=-27851.298 | | E(HARM)=0.000 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=83.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21910.035 grad(E)=1.094 E(BOND)=703.217 E(ANGL)=281.923 | | E(DIHE)=2905.363 E(IMPR)=61.715 E(VDW )=1903.554 E(ELEC)=-27852.823 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=83.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21911.194 grad(E)=1.674 E(BOND)=703.982 E(ANGL)=281.299 | | E(DIHE)=2905.371 E(IMPR)=62.692 E(VDW )=1905.626 E(ELEC)=-27857.479 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=83.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21911.824 grad(E)=0.966 E(BOND)=703.516 E(ANGL)=281.416 | | E(DIHE)=2905.364 E(IMPR)=61.597 E(VDW )=1904.834 E(ELEC)=-27855.747 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=83.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21913.745 grad(E)=0.704 E(BOND)=703.981 E(ANGL)=281.053 | | E(DIHE)=2905.319 E(IMPR)=61.368 E(VDW )=1905.931 E(ELEC)=-27858.470 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=83.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-21914.123 grad(E)=0.975 E(BOND)=704.584 E(ANGL)=280.994 | | E(DIHE)=2905.295 E(IMPR)=61.607 E(VDW )=1906.707 E(ELEC)=-27860.322 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=83.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21915.790 grad(E)=1.308 E(BOND)=705.748 E(ANGL)=281.182 | | E(DIHE)=2905.271 E(IMPR)=61.601 E(VDW )=1908.761 E(ELEC)=-27865.210 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=83.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-21915.926 grad(E)=1.003 E(BOND)=705.416 E(ANGL)=281.084 | | E(DIHE)=2905.274 E(IMPR)=61.264 E(VDW )=1908.307 E(ELEC)=-27864.159 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=83.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21918.252 grad(E)=0.690 E(BOND)=705.555 E(ANGL)=281.308 | | E(DIHE)=2905.052 E(IMPR)=60.810 E(VDW )=1910.119 E(ELEC)=-27867.919 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=83.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21918.464 grad(E)=0.876 E(BOND)=705.830 E(ANGL)=281.549 | | E(DIHE)=2904.966 E(IMPR)=60.936 E(VDW )=1910.881 E(ELEC)=-27869.446 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=83.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-21920.377 grad(E)=1.034 E(BOND)=705.191 E(ANGL)=281.342 | | E(DIHE)=2904.698 E(IMPR)=61.002 E(VDW )=1913.008 E(ELEC)=-27872.214 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=82.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21920.378 grad(E)=1.021 E(BOND)=705.194 E(ANGL)=281.341 | | E(DIHE)=2904.701 E(IMPR)=60.987 E(VDW )=1912.982 E(ELEC)=-27872.181 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=82.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21921.847 grad(E)=1.151 E(BOND)=704.639 E(ANGL)=280.929 | | E(DIHE)=2904.502 E(IMPR)=61.341 E(VDW )=1915.029 E(ELEC)=-27874.655 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=82.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-21921.931 grad(E)=0.913 E(BOND)=704.679 E(ANGL)=280.963 | | E(DIHE)=2904.538 E(IMPR)=61.037 E(VDW )=1914.636 E(ELEC)=-27874.191 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=82.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21923.642 grad(E)=0.607 E(BOND)=704.247 E(ANGL)=280.559 | | E(DIHE)=2904.413 E(IMPR)=61.009 E(VDW )=1915.968 E(ELEC)=-27876.196 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=82.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-21923.961 grad(E)=0.800 E(BOND)=704.174 E(ANGL)=280.432 | | E(DIHE)=2904.338 E(IMPR)=61.400 E(VDW )=1916.869 E(ELEC)=-27877.510 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=82.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-21925.656 grad(E)=0.813 E(BOND)=703.868 E(ANGL)=280.500 | | E(DIHE)=2904.172 E(IMPR)=61.558 E(VDW )=1918.687 E(ELEC)=-27880.951 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=82.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-21925.667 grad(E)=0.880 E(BOND)=703.879 E(ANGL)=280.531 | | E(DIHE)=2904.159 E(IMPR)=61.638 E(VDW )=1918.848 E(ELEC)=-27881.248 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=82.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21926.537 grad(E)=1.235 E(BOND)=704.033 E(ANGL)=280.912 | | E(DIHE)=2904.083 E(IMPR)=62.032 E(VDW )=1920.852 E(ELEC)=-27885.118 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=82.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-21926.812 grad(E)=0.779 E(BOND)=703.895 E(ANGL)=280.727 | | E(DIHE)=2904.106 E(IMPR)=61.506 E(VDW )=1920.183 E(ELEC)=-27883.847 | | E(HARM)=0.000 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=82.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21928.179 grad(E)=0.543 E(BOND)=703.897 E(ANGL)=280.585 | | E(DIHE)=2904.153 E(IMPR)=61.198 E(VDW )=1921.161 E(ELEC)=-27885.775 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=82.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-21928.705 grad(E)=0.746 E(BOND)=704.233 E(ANGL)=280.643 | | E(DIHE)=2904.216 E(IMPR)=61.222 E(VDW )=1922.281 E(ELEC)=-27887.918 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=82.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-21930.448 grad(E)=0.867 E(BOND)=704.733 E(ANGL)=280.221 | | E(DIHE)=2904.184 E(IMPR)=61.132 E(VDW )=1924.258 E(ELEC)=-27891.731 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=83.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21930.448 grad(E)=0.872 E(BOND)=704.739 E(ANGL)=280.221 | | E(DIHE)=2904.184 E(IMPR)=61.136 E(VDW )=1924.270 E(ELEC)=-27891.754 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=83.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-21931.443 grad(E)=1.215 E(BOND)=705.547 E(ANGL)=280.349 | | E(DIHE)=2904.190 E(IMPR)=61.132 E(VDW )=1926.446 E(ELEC)=-27895.932 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=83.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-21931.668 grad(E)=0.809 E(BOND)=705.215 E(ANGL)=280.254 | | E(DIHE)=2904.186 E(IMPR)=60.775 E(VDW )=1925.781 E(ELEC)=-27894.679 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=83.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21933.001 grad(E)=0.645 E(BOND)=705.486 E(ANGL)=280.557 | | E(DIHE)=2904.114 E(IMPR)=60.561 E(VDW )=1927.205 E(ELEC)=-27897.606 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=82.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21933.115 grad(E)=0.835 E(BOND)=705.691 E(ANGL)=280.744 | | E(DIHE)=2904.089 E(IMPR)=60.694 E(VDW )=1927.769 E(ELEC)=-27898.742 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=82.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21934.192 grad(E)=0.964 E(BOND)=706.333 E(ANGL)=281.084 | | E(DIHE)=2903.932 E(IMPR)=61.107 E(VDW )=1929.740 E(ELEC)=-27902.869 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=82.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21934.267 grad(E)=0.749 E(BOND)=706.149 E(ANGL)=280.981 | | E(DIHE)=2903.963 E(IMPR)=60.828 E(VDW )=1929.333 E(ELEC)=-27902.031 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=82.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21935.523 grad(E)=0.523 E(BOND)=706.325 E(ANGL)=280.627 | | E(DIHE)=2903.959 E(IMPR)=60.776 E(VDW )=1930.606 E(ELEC)=-27904.262 | | E(HARM)=0.000 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=82.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21935.716 grad(E)=0.698 E(BOND)=706.579 E(ANGL)=280.518 | | E(DIHE)=2903.962 E(IMPR)=60.998 E(VDW )=1931.351 E(ELEC)=-27905.539 | | E(HARM)=0.000 E(CDIH)=3.685 E(NCS )=0.000 E(NOE )=82.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21937.096 grad(E)=0.747 E(BOND)=706.426 E(ANGL)=279.896 | | E(DIHE)=2903.945 E(IMPR)=60.917 E(VDW )=1933.246 E(ELEC)=-27907.813 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=82.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21937.109 grad(E)=0.825 E(BOND)=706.442 E(ANGL)=279.851 | | E(DIHE)=2903.945 E(IMPR)=60.981 E(VDW )=1933.456 E(ELEC)=-27908.061 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=82.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21938.114 grad(E)=1.039 E(BOND)=706.254 E(ANGL)=279.644 | | E(DIHE)=2903.895 E(IMPR)=61.196 E(VDW )=1935.519 E(ELEC)=-27910.709 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=82.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21938.199 grad(E)=0.792 E(BOND)=706.243 E(ANGL)=279.657 | | E(DIHE)=2903.904 E(IMPR)=60.940 E(VDW )=1935.064 E(ELEC)=-27910.133 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=82.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21939.558 grad(E)=0.526 E(BOND)=706.033 E(ANGL)=279.948 | | E(DIHE)=2903.829 E(IMPR)=60.525 E(VDW )=1936.483 E(ELEC)=-27912.441 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=82.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21939.780 grad(E)=0.687 E(BOND)=706.082 E(ANGL)=280.242 | | E(DIHE)=2903.790 E(IMPR)=60.533 E(VDW )=1937.353 E(ELEC)=-27913.820 | | E(HARM)=0.000 E(CDIH)=3.570 E(NCS )=0.000 E(NOE )=82.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21941.019 grad(E)=0.825 E(BOND)=705.910 E(ANGL)=280.363 | | E(DIHE)=2903.707 E(IMPR)=60.542 E(VDW )=1938.940 E(ELEC)=-27916.866 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=82.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21941.020 grad(E)=0.849 E(BOND)=705.914 E(ANGL)=280.372 | | E(DIHE)=2903.705 E(IMPR)=60.562 E(VDW )=1938.989 E(ELEC)=-27916.958 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=82.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21941.901 grad(E)=0.828 E(BOND)=705.892 E(ANGL)=280.416 | | E(DIHE)=2903.608 E(IMPR)=60.563 E(VDW )=1940.719 E(ELEC)=-27919.878 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=82.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21941.982 grad(E)=0.617 E(BOND)=705.840 E(ANGL)=280.372 | | E(DIHE)=2903.628 E(IMPR)=60.386 E(VDW )=1940.325 E(ELEC)=-27919.224 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=82.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0001 ----------------------- | Etotal =-21942.808 grad(E)=0.453 E(BOND)=705.492 E(ANGL)=280.158 | | E(DIHE)=2903.565 E(IMPR)=60.352 E(VDW )=1941.082 E(ELEC)=-27920.127 | | E(HARM)=0.000 E(CDIH)=3.684 E(NCS )=0.000 E(NOE )=82.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-21943.327 grad(E)=0.634 E(BOND)=705.198 E(ANGL)=280.015 | | E(DIHE)=2903.470 E(IMPR)=60.585 E(VDW )=1942.344 E(ELEC)=-27921.599 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=83.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0004 ----------------------- | Etotal =-21944.365 grad(E)=0.934 E(BOND)=705.678 E(ANGL)=279.714 | | E(DIHE)=2903.145 E(IMPR)=60.899 E(VDW )=1944.511 E(ELEC)=-27925.109 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=83.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-21944.422 grad(E)=0.751 E(BOND)=705.534 E(ANGL)=279.736 | | E(DIHE)=2903.204 E(IMPR)=60.689 E(VDW )=1944.102 E(ELEC)=-27924.456 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=83.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21945.402 grad(E)=0.799 E(BOND)=706.577 E(ANGL)=279.502 | | E(DIHE)=2902.989 E(IMPR)=60.727 E(VDW )=1945.955 E(ELEC)=-27928.099 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=83.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21945.413 grad(E)=0.720 E(BOND)=706.457 E(ANGL)=279.511 | | E(DIHE)=2903.009 E(IMPR)=60.658 E(VDW )=1945.777 E(ELEC)=-27927.753 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=83.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21946.474 grad(E)=0.633 E(BOND)=707.295 E(ANGL)=279.309 | | E(DIHE)=2903.060 E(IMPR)=60.401 E(VDW )=1947.388 E(ELEC)=-27930.880 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=83.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21946.507 grad(E)=0.748 E(BOND)=707.506 E(ANGL)=279.294 | | E(DIHE)=2903.072 E(IMPR)=60.463 E(VDW )=1947.725 E(ELEC)=-27931.524 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=83.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21947.504 grad(E)=0.761 E(BOND)=708.014 E(ANGL)=279.059 | | E(DIHE)=2903.241 E(IMPR)=60.334 E(VDW )=1949.787 E(ELEC)=-27934.682 | | E(HARM)=0.000 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=83.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21947.512 grad(E)=0.698 E(BOND)=707.955 E(ANGL)=279.067 | | E(DIHE)=2903.227 E(IMPR)=60.288 E(VDW )=1949.619 E(ELEC)=-27934.428 | | E(HARM)=0.000 E(CDIH)=3.715 E(NCS )=0.000 E(NOE )=83.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21948.604 grad(E)=0.502 E(BOND)=707.849 E(ANGL)=278.761 | | E(DIHE)=2903.186 E(IMPR)=60.264 E(VDW )=1951.282 E(ELEC)=-27936.440 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=82.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21948.667 grad(E)=0.620 E(BOND)=707.890 E(ANGL)=278.713 | | E(DIHE)=2903.176 E(IMPR)=60.393 E(VDW )=1951.795 E(ELEC)=-27937.050 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=82.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21949.669 grad(E)=0.669 E(BOND)=707.756 E(ANGL)=278.424 | | E(DIHE)=2903.134 E(IMPR)=60.344 E(VDW )=1953.528 E(ELEC)=-27939.166 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=82.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21949.684 grad(E)=0.754 E(BOND)=707.768 E(ANGL)=278.404 | | E(DIHE)=2903.129 E(IMPR)=60.403 E(VDW )=1953.767 E(ELEC)=-27939.452 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=82.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21950.601 grad(E)=0.704 E(BOND)=707.968 E(ANGL)=278.377 | | E(DIHE)=2903.160 E(IMPR)=60.142 E(VDW )=1955.686 E(ELEC)=-27942.134 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=82.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21950.610 grad(E)=0.637 E(BOND)=707.932 E(ANGL)=278.368 | | E(DIHE)=2903.157 E(IMPR)=60.108 E(VDW )=1955.512 E(ELEC)=-27941.895 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=82.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21951.575 grad(E)=0.444 E(BOND)=707.887 E(ANGL)=278.565 | | E(DIHE)=2903.140 E(IMPR)=59.923 E(VDW )=1956.688 E(ELEC)=-27943.844 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-21951.868 grad(E)=0.610 E(BOND)=708.035 E(ANGL)=278.877 | | E(DIHE)=2903.129 E(IMPR)=59.995 E(VDW )=1957.800 E(ELEC)=-27945.655 | | E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=82.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21952.931 grad(E)=0.774 E(BOND)=707.513 E(ANGL)=278.961 | | E(DIHE)=2902.968 E(IMPR)=60.019 E(VDW )=1959.666 E(ELEC)=-27948.038 | | E(HARM)=0.000 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=82.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21952.938 grad(E)=0.712 E(BOND)=707.531 E(ANGL)=278.939 | | E(DIHE)=2902.980 E(IMPR)=59.969 E(VDW )=1959.519 E(ELEC)=-27947.853 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=82.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21953.506 grad(E)=0.997 E(BOND)=707.103 E(ANGL)=278.643 | | E(DIHE)=2902.857 E(IMPR)=60.065 E(VDW )=1961.205 E(ELEC)=-27949.567 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=82.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21953.666 grad(E)=0.639 E(BOND)=707.184 E(ANGL)=278.700 | | E(DIHE)=2902.895 E(IMPR)=59.797 E(VDW )=1960.661 E(ELEC)=-27949.022 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=82.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21954.479 grad(E)=0.439 E(BOND)=706.954 E(ANGL)=278.287 | | E(DIHE)=2902.852 E(IMPR)=59.630 E(VDW )=1961.569 E(ELEC)=-27950.024 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=82.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21954.629 grad(E)=0.589 E(BOND)=706.906 E(ANGL)=278.081 | | E(DIHE)=2902.828 E(IMPR)=59.715 E(VDW )=1962.171 E(ELEC)=-27950.676 | | E(HARM)=0.000 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=82.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21955.421 grad(E)=0.708 E(BOND)=707.029 E(ANGL)=278.041 | | E(DIHE)=2902.682 E(IMPR)=59.912 E(VDW )=1963.481 E(ELEC)=-27952.898 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=82.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-21955.421 grad(E)=0.688 E(BOND)=707.021 E(ANGL)=278.039 | | E(DIHE)=2902.686 E(IMPR)=59.893 E(VDW )=1963.444 E(ELEC)=-27952.835 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=82.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21956.212 grad(E)=0.577 E(BOND)=707.406 E(ANGL)=278.332 | | E(DIHE)=2902.535 E(IMPR)=59.805 E(VDW )=1964.692 E(ELEC)=-27955.272 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=82.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21956.212 grad(E)=0.576 E(BOND)=707.405 E(ANGL)=278.331 | | E(DIHE)=2902.535 E(IMPR)=59.804 E(VDW )=1964.690 E(ELEC)=-27955.268 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=82.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21957.029 grad(E)=0.411 E(BOND)=707.586 E(ANGL)=278.339 | | E(DIHE)=2902.455 E(IMPR)=59.555 E(VDW )=1965.566 E(ELEC)=-27956.879 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=82.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-21957.303 grad(E)=0.580 E(BOND)=707.959 E(ANGL)=278.459 | | E(DIHE)=2902.379 E(IMPR)=59.510 E(VDW )=1966.460 E(ELEC)=-27958.492 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=82.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0004 ----------------------- | Etotal =-21957.881 grad(E)=1.015 E(BOND)=708.402 E(ANGL)=278.133 | | E(DIHE)=2902.098 E(IMPR)=59.900 E(VDW )=1968.203 E(ELEC)=-27961.120 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=82.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-21958.046 grad(E)=0.666 E(BOND)=708.197 E(ANGL)=278.194 | | E(DIHE)=2902.187 E(IMPR)=59.546 E(VDW )=1967.639 E(ELEC)=-27960.281 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=82.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21958.929 grad(E)=0.479 E(BOND)=708.410 E(ANGL)=277.962 | | E(DIHE)=2902.103 E(IMPR)=59.312 E(VDW )=1968.812 E(ELEC)=-27961.949 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=82.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21958.962 grad(E)=0.571 E(BOND)=708.509 E(ANGL)=277.938 | | E(DIHE)=2902.084 E(IMPR)=59.341 E(VDW )=1969.091 E(ELEC)=-27962.339 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=82.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21959.614 grad(E)=0.661 E(BOND)=708.641 E(ANGL)=278.072 | | E(DIHE)=2902.060 E(IMPR)=59.491 E(VDW )=1970.200 E(ELEC)=-27964.308 | | E(HARM)=0.000 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=82.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21959.614 grad(E)=0.653 E(BOND)=708.637 E(ANGL)=278.070 | | E(DIHE)=2902.060 E(IMPR)=59.484 E(VDW )=1970.186 E(ELEC)=-27964.283 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=82.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21960.374 grad(E)=0.439 E(BOND)=708.852 E(ANGL)=278.266 | | E(DIHE)=2902.031 E(IMPR)=59.577 E(VDW )=1971.229 E(ELEC)=-27966.403 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=82.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21960.395 grad(E)=0.511 E(BOND)=708.928 E(ANGL)=278.328 | | E(DIHE)=2902.025 E(IMPR)=59.660 E(VDW )=1971.438 E(ELEC)=-27966.822 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=82.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21961.071 grad(E)=0.403 E(BOND)=708.867 E(ANGL)=278.173 | | E(DIHE)=2901.999 E(IMPR)=59.703 E(VDW )=1972.137 E(ELEC)=-27968.002 | | E(HARM)=0.000 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=82.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0002 ----------------------- | Etotal =-21961.237 grad(E)=0.595 E(BOND)=708.946 E(ANGL)=278.122 | | E(DIHE)=2901.981 E(IMPR)=59.890 E(VDW )=1972.701 E(ELEC)=-27968.939 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=82.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21961.634 grad(E)=0.929 E(BOND)=708.620 E(ANGL)=277.920 | | E(DIHE)=2901.845 E(IMPR)=60.158 E(VDW )=1973.874 E(ELEC)=-27970.168 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=82.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-21961.787 grad(E)=0.574 E(BOND)=708.686 E(ANGL)=277.960 | | E(DIHE)=2901.891 E(IMPR)=59.861 E(VDW )=1973.465 E(ELEC)=-27969.746 | | E(HARM)=0.000 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=82.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21962.508 grad(E)=0.397 E(BOND)=708.139 E(ANGL)=277.866 | | E(DIHE)=2901.807 E(IMPR)=59.681 E(VDW )=1974.068 E(ELEC)=-27970.178 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=82.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-21962.645 grad(E)=0.540 E(BOND)=707.875 E(ANGL)=277.869 | | E(DIHE)=2901.755 E(IMPR)=59.718 E(VDW )=1974.477 E(ELEC)=-27970.461 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=82.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-21963.365 grad(E)=0.604 E(BOND)=707.686 E(ANGL)=278.066 | | E(DIHE)=2901.681 E(IMPR)=59.598 E(VDW )=1975.175 E(ELEC)=-27971.774 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=82.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21963.367 grad(E)=0.578 E(BOND)=707.686 E(ANGL)=278.053 | | E(DIHE)=2901.684 E(IMPR)=59.585 E(VDW )=1975.145 E(ELEC)=-27971.719 | | E(HARM)=0.000 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=82.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21963.754 grad(E)=0.846 E(BOND)=708.097 E(ANGL)=278.363 | | E(DIHE)=2901.639 E(IMPR)=59.776 E(VDW )=1975.660 E(ELEC)=-27973.584 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=82.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21963.860 grad(E)=0.549 E(BOND)=707.929 E(ANGL)=278.240 | | E(DIHE)=2901.653 E(IMPR)=59.557 E(VDW )=1975.494 E(ELEC)=-27972.996 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=82.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21964.480 grad(E)=0.357 E(BOND)=708.266 E(ANGL)=278.363 | | E(DIHE)=2901.646 E(IMPR)=59.407 E(VDW )=1975.797 E(ELEC)=-27974.255 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=82.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-21964.603 grad(E)=0.466 E(BOND)=708.592 E(ANGL)=278.508 | | E(DIHE)=2901.644 E(IMPR)=59.433 E(VDW )=1976.010 E(ELEC)=-27975.115 | | E(HARM)=0.000 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=82.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-21965.327 grad(E)=0.355 E(BOND)=708.466 E(ANGL)=278.144 | | E(DIHE)=2901.603 E(IMPR)=59.519 E(VDW )=1976.478 E(ELEC)=-27975.764 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=82.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-21965.429 grad(E)=0.483 E(BOND)=708.508 E(ANGL)=278.018 | | E(DIHE)=2901.583 E(IMPR)=59.655 E(VDW )=1976.738 E(ELEC)=-27976.110 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=82.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0004 ----------------------- | Etotal =-21965.741 grad(E)=0.967 E(BOND)=708.617 E(ANGL)=277.677 | | E(DIHE)=2901.422 E(IMPR)=60.112 E(VDW )=1977.474 E(ELEC)=-27977.142 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=82.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0002 ----------------------- | Etotal =-21965.939 grad(E)=0.567 E(BOND)=708.517 E(ANGL)=277.772 | | E(DIHE)=2901.481 E(IMPR)=59.725 E(VDW )=1977.187 E(ELEC)=-27976.749 | | E(HARM)=0.000 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=82.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21966.514 grad(E)=0.423 E(BOND)=708.764 E(ANGL)=277.731 | | E(DIHE)=2901.442 E(IMPR)=59.545 E(VDW )=1977.620 E(ELEC)=-27977.714 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=82.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21966.524 grad(E)=0.478 E(BOND)=708.820 E(ANGL)=277.737 | | E(DIHE)=2901.437 E(IMPR)=59.559 E(VDW )=1977.686 E(ELEC)=-27977.857 | | E(HARM)=0.000 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=82.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21967.046 grad(E)=0.385 E(BOND)=709.131 E(ANGL)=277.937 | | E(DIHE)=2901.433 E(IMPR)=59.391 E(VDW )=1978.027 E(ELEC)=-27979.017 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=82.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-21967.084 grad(E)=0.492 E(BOND)=709.276 E(ANGL)=278.029 | | E(DIHE)=2901.434 E(IMPR)=59.415 E(VDW )=1978.150 E(ELEC)=-27979.425 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=82.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-21967.553 grad(E)=0.641 E(BOND)=709.428 E(ANGL)=278.213 | | E(DIHE)=2901.393 E(IMPR)=59.526 E(VDW )=1978.549 E(ELEC)=-27980.637 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=82.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21967.566 grad(E)=0.546 E(BOND)=709.391 E(ANGL)=278.177 | | E(DIHE)=2901.399 E(IMPR)=59.460 E(VDW )=1978.491 E(ELEC)=-27980.466 | | E(HARM)=0.000 E(CDIH)=3.685 E(NCS )=0.000 E(NOE )=82.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21968.124 grad(E)=0.414 E(BOND)=709.219 E(ANGL)=278.104 | | E(DIHE)=2901.347 E(IMPR)=59.371 E(VDW )=1978.798 E(ELEC)=-27980.941 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=82.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21968.139 grad(E)=0.482 E(BOND)=709.208 E(ANGL)=278.104 | | E(DIHE)=2901.338 E(IMPR)=59.406 E(VDW )=1978.858 E(ELEC)=-27981.031 | | E(HARM)=0.000 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=82.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21968.620 grad(E)=0.475 E(BOND)=708.845 E(ANGL)=277.773 | | E(DIHE)=2901.231 E(IMPR)=59.433 E(VDW )=1979.045 E(ELEC)=-27981.020 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=82.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21968.622 grad(E)=0.511 E(BOND)=708.824 E(ANGL)=277.751 | | E(DIHE)=2901.223 E(IMPR)=59.457 E(VDW )=1979.061 E(ELEC)=-27981.019 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=82.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21969.160 grad(E)=0.379 E(BOND)=708.604 E(ANGL)=277.418 | | E(DIHE)=2901.089 E(IMPR)=59.475 E(VDW )=1979.169 E(ELEC)=-27981.160 | | E(HARM)=0.000 E(CDIH)=3.687 E(NCS )=0.000 E(NOE )=82.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21969.166 grad(E)=0.422 E(BOND)=708.593 E(ANGL)=277.386 | | E(DIHE)=2901.073 E(IMPR)=59.508 E(VDW )=1979.183 E(ELEC)=-27981.177 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=82.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21969.694 grad(E)=0.322 E(BOND)=708.595 E(ANGL)=277.409 | | E(DIHE)=2901.084 E(IMPR)=59.416 E(VDW )=1979.174 E(ELEC)=-27981.743 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=82.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-21969.813 grad(E)=0.464 E(BOND)=708.693 E(ANGL)=277.491 | | E(DIHE)=2901.095 E(IMPR)=59.442 E(VDW )=1979.173 E(ELEC)=-27982.165 | | E(HARM)=0.000 E(CDIH)=3.678 E(NCS )=0.000 E(NOE )=82.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21970.001 grad(E)=0.925 E(BOND)=708.770 E(ANGL)=277.691 | | E(DIHE)=2901.075 E(IMPR)=59.739 E(VDW )=1979.115 E(ELEC)=-27983.028 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=82.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-21970.192 grad(E)=0.505 E(BOND)=708.696 E(ANGL)=277.578 | | E(DIHE)=2901.082 E(IMPR)=59.427 E(VDW )=1979.136 E(ELEC)=-27982.672 | | E(HARM)=0.000 E(CDIH)=3.684 E(NCS )=0.000 E(NOE )=82.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21970.686 grad(E)=0.328 E(BOND)=708.530 E(ANGL)=277.594 | | E(DIHE)=2900.990 E(IMPR)=59.413 E(VDW )=1979.124 E(ELEC)=-27982.977 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=82.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-21970.738 grad(E)=0.415 E(BOND)=708.508 E(ANGL)=277.633 | | E(DIHE)=2900.950 E(IMPR)=59.480 E(VDW )=1979.122 E(ELEC)=-27983.110 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=82.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21971.185 grad(E)=0.412 E(BOND)=708.245 E(ANGL)=277.435 | | E(DIHE)=2900.960 E(IMPR)=59.504 E(VDW )=1979.168 E(ELEC)=-27983.135 | | E(HARM)=0.000 E(CDIH)=3.678 E(NCS )=0.000 E(NOE )=82.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21971.204 grad(E)=0.504 E(BOND)=708.203 E(ANGL)=277.400 | | E(DIHE)=2900.963 E(IMPR)=59.562 E(VDW )=1979.181 E(ELEC)=-27983.140 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=82.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21971.567 grad(E)=0.549 E(BOND)=708.180 E(ANGL)=277.300 | | E(DIHE)=2901.058 E(IMPR)=59.547 E(VDW )=1979.285 E(ELEC)=-27983.440 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=82.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21971.585 grad(E)=0.441 E(BOND)=708.168 E(ANGL)=277.308 | | E(DIHE)=2901.040 E(IMPR)=59.495 E(VDW )=1979.265 E(ELEC)=-27983.386 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=82.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21972.012 grad(E)=0.303 E(BOND)=708.363 E(ANGL)=277.373 | | E(DIHE)=2901.053 E(IMPR)=59.428 E(VDW )=1979.342 E(ELEC)=-27983.990 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=82.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-21972.129 grad(E)=0.415 E(BOND)=708.606 E(ANGL)=277.476 | | E(DIHE)=2901.066 E(IMPR)=59.491 E(VDW )=1979.414 E(ELEC)=-27984.510 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=82.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-21972.602 grad(E)=0.468 E(BOND)=709.134 E(ANGL)=277.700 | | E(DIHE)=2900.905 E(IMPR)=59.570 E(VDW )=1979.487 E(ELEC)=-27985.559 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=82.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21972.603 grad(E)=0.457 E(BOND)=709.120 E(ANGL)=277.694 | | E(DIHE)=2900.908 E(IMPR)=59.563 E(VDW )=1979.485 E(ELEC)=-27985.536 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=82.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-21972.840 grad(E)=0.706 E(BOND)=709.386 E(ANGL)=277.704 | | E(DIHE)=2900.793 E(IMPR)=59.750 E(VDW )=1979.529 E(ELEC)=-27985.996 | | E(HARM)=0.000 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=82.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-21972.919 grad(E)=0.446 E(BOND)=709.273 E(ANGL)=277.685 | | E(DIHE)=2900.831 E(IMPR)=59.575 E(VDW )=1979.512 E(ELEC)=-27985.844 | | E(HARM)=0.000 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=82.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21973.337 grad(E)=0.298 E(BOND)=709.171 E(ANGL)=277.454 | | E(DIHE)=2900.849 E(IMPR)=59.522 E(VDW )=1979.503 E(ELEC)=-27985.784 | | E(HARM)=0.000 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=82.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21973.413 grad(E)=0.397 E(BOND)=709.163 E(ANGL)=277.344 | | E(DIHE)=2900.862 E(IMPR)=59.575 E(VDW )=1979.501 E(ELEC)=-27985.743 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=82.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21973.823 grad(E)=0.462 E(BOND)=709.029 E(ANGL)=277.091 | | E(DIHE)=2900.949 E(IMPR)=59.660 E(VDW )=1979.506 E(ELEC)=-27985.911 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=82.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21973.824 grad(E)=0.488 E(BOND)=709.026 E(ANGL)=277.080 | | E(DIHE)=2900.954 E(IMPR)=59.677 E(VDW )=1979.507 E(ELEC)=-27985.921 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=82.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21974.210 grad(E)=0.431 E(BOND)=709.028 E(ANGL)=277.060 | | E(DIHE)=2900.964 E(IMPR)=59.746 E(VDW )=1979.491 E(ELEC)=-27986.372 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=82.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21974.211 grad(E)=0.405 E(BOND)=709.023 E(ANGL)=277.058 | | E(DIHE)=2900.964 E(IMPR)=59.728 E(VDW )=1979.492 E(ELEC)=-27986.346 | | E(HARM)=0.000 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=82.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21974.587 grad(E)=0.286 E(BOND)=708.924 E(ANGL)=277.234 | | E(DIHE)=2900.895 E(IMPR)=59.666 E(VDW )=1979.475 E(ELEC)=-27986.672 | | E(HARM)=0.000 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=82.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21974.671 grad(E)=0.396 E(BOND)=708.907 E(ANGL)=277.404 | | E(DIHE)=2900.844 E(IMPR)=59.712 E(VDW )=1979.467 E(ELEC)=-27986.915 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=82.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-21975.012 grad(E)=0.518 E(BOND)=708.539 E(ANGL)=277.544 | | E(DIHE)=2900.792 E(IMPR)=59.585 E(VDW )=1979.424 E(ELEC)=-27986.833 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=82.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-21975.032 grad(E)=0.413 E(BOND)=708.590 E(ANGL)=277.506 | | E(DIHE)=2900.801 E(IMPR)=59.559 E(VDW )=1979.431 E(ELEC)=-27986.849 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=82.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21975.388 grad(E)=0.402 E(BOND)=708.260 E(ANGL)=277.320 | | E(DIHE)=2900.752 E(IMPR)=59.544 E(VDW )=1979.383 E(ELEC)=-27986.607 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21975.388 grad(E)=0.397 E(BOND)=708.263 E(ANGL)=277.322 | | E(DIHE)=2900.752 E(IMPR)=59.542 E(VDW )=1979.383 E(ELEC)=-27986.610 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.765 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.665 E(NOE)= 22.092 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.765 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.665 E(NOE)= 22.092 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.765 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.665 E(NOE)= 22.092 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.765 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.665 E(NOE)= 22.092 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.943 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.233 E(NOE)= 2.710 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.392 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.252 E(NOE)= 3.173 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.535 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.265 E(NOE)= 3.514 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.775 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.225 E(NOE)= 2.528 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.286 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.206 E(NOE)= 2.121 ========== spectrum 1 restraint 964 ========== set-i-atoms 49 TRP HN set-j-atoms 49 TRP HD1 R= 3.704 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.224 E(NOE)= 2.500 ========== spectrum 1 restraint 1394 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.829 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.259 E(NOE)= 3.347 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.765 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.665 E(NOE)= 22.092 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 8 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 8 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 8.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.922 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.122 E(NOE)= 0.741 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.931 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.101 E(NOE)= 0.507 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.959 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.159 E(NOE)= 1.270 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.992 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.132 E(NOE)= 0.866 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.983 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.123 E(NOE)= 0.751 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.943 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.233 E(NOE)= 2.710 ========== spectrum 1 restraint 43 ========== set-i-atoms 123 LEU HA set-j-atoms 123 LEU HB1 R= 2.962 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.102 E(NOE)= 0.516 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.927 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.157 E(NOE)= 1.239 ========== spectrum 1 restraint 53 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB1 R= 3.478 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.118 E(NOE)= 0.693 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.604 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.154 E(NOE)= 1.179 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.392 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.252 E(NOE)= 3.173 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.253 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.143 E(NOE)= 1.024 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.596 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.146 E(NOE)= 1.061 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.453 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.153 E(NOE)= 1.173 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.861 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.161 E(NOE)= 1.299 ========== spectrum 1 restraint 180 ========== set-i-atoms 120 ALA HA set-j-atoms 123 LEU HN R= 3.010 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.110 E(NOE)= 0.604 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.535 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.265 E(NOE)= 3.514 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.775 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.225 E(NOE)= 2.528 ========== spectrum 1 restraint 211 ========== set-i-atoms 77 THR HA set-j-atoms 80 LEU HN R= 3.370 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.100 E(NOE)= 0.503 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.916 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.146 E(NOE)= 1.061 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.923 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.153 E(NOE)= 1.177 ========== spectrum 1 restraint 302 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.801 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.101 E(NOE)= 0.513 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.555 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.135 E(NOE)= 0.913 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.501 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.141 E(NOE)= 0.995 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.547 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.127 E(NOE)= 0.804 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.424 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.124 E(NOE)= 0.766 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.651 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.171 E(NOE)= 1.469 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.417 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.177 E(NOE)= 1.567 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.554 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.134 E(NOE)= 0.904 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.777 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.127 E(NOE)= 0.813 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.286 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.206 E(NOE)= 2.121 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.201 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.161 E(NOE)= 1.295 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.535 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.185 E(NOE)= 1.707 ========== spectrum 1 restraint 964 ========== set-i-atoms 49 TRP HN set-j-atoms 49 TRP HD1 R= 3.704 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.224 E(NOE)= 2.500 ========== spectrum 1 restraint 1211 ========== set-i-atoms 49 TRP HH2 set-j-atoms 92 MET HG1 92 MET HG2 R= 5.674 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.104 E(NOE)= 0.543 ========== spectrum 1 restraint 1394 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.829 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.259 E(NOE)= 3.347 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.765 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.665 E(NOE)= 22.092 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.272 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.172 E(NOE)= 1.472 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 38 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 38 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 38.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.334957E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.566 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.565808 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.277 1.329 -0.052 0.679 250.000 ( 80 N | 80 CA ) 1.406 1.458 -0.052 0.679 250.000 ( 95 C | 96 N ) 1.277 1.329 -0.052 0.678 250.000 ( 97 N | 97 CA ) 1.406 1.458 -0.052 0.668 250.000 ( 111 CG | 111 CD ) 1.470 1.520 -0.050 0.627 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188186E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 31 HN | 31 N | 31 CA ) 113.707 119.237 -5.530 0.466 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.670 109.283 -5.613 0.480 50.000 ( 30 C | 31 N | 31 HN ) 124.469 119.249 5.220 0.415 50.000 ( 35 HB1 | 35 CB | 35 HB2 ) 104.183 109.407 -5.225 0.416 50.000 ( 35 HB2 | 35 CB | 35 CG ) 114.458 108.588 5.870 0.525 50.000 ( 38 HN | 38 N | 38 CA ) 113.593 119.237 -5.643 0.485 50.000 ( 38 CB | 38 CG | 38 HG2 ) 103.151 108.724 -5.573 0.473 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.250 108.693 5.557 0.470 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 104.154 109.500 -5.346 0.435 50.000 ( 49 HN | 49 N | 49 CA ) 113.935 119.237 -5.302 0.428 50.000 ( 49 CG | 49 CD1 | 49 HD1 ) 117.219 124.504 -7.285 0.808 50.000 ( 49 HD1 | 49 CD1 | 49 NE1 ) 131.342 125.880 5.462 0.454 50.000 ( 48 C | 49 N | 49 HN ) 125.781 119.249 6.532 0.650 50.000 ( 74 N | 74 CA | 74 C ) 105.322 111.140 -5.817 2.577 250.000 ( 74 CA | 74 CB | 74 CG ) 119.905 114.059 5.846 2.602 250.000 ( 95 N | 95 CA | 95 C ) 105.019 111.140 -6.120 2.853 250.000 ( 96 CB | 96 CA | 96 C ) 115.167 110.109 5.057 1.948 250.000 ( 97 HN | 97 N | 97 CA ) 113.978 119.237 -5.258 0.421 50.000 ( 98 HA | 98 CA | 98 C ) 114.748 108.991 5.756 0.505 50.000 ( 99 CE | 99 NZ | 99 HZ1 ) 114.794 109.469 5.324 0.432 50.000 ( 105 HN | 105 N | 105 CA ) 113.607 119.237 -5.630 0.483 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.147 109.283 -6.136 0.574 50.000 ( 104 C | 105 N | 105 HN ) 126.850 119.249 7.601 0.880 50.000 ( 106 CB | 106 CG | 106 HG1 ) 101.656 108.724 -7.068 0.761 50.000 ( 106 HG2 | 106 CG | 106 CD ) 113.930 108.724 5.207 0.413 50.000 ( 106 CE | 106 NZ | 106 HZ2 ) 114.880 109.469 5.411 0.446 50.000 ( 115 C | 116 N | 116 HN ) 114.213 119.249 -5.036 0.386 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.790 109.283 -6.493 0.642 50.000 ( 123 HN | 123 N | 123 CA ) 113.296 119.237 -5.941 0.538 50.000 ( 123 CB | 123 CG | 123 HG ) 101.468 109.249 -7.781 0.922 50.000 ( 122 C | 123 N | 123 HN ) 125.191 119.249 5.943 0.538 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 31 RMS deviation= 1.131 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.13084 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 31.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 7 CA | 7 C | 8 N | 8 CA ) -174.358 180.000 -5.642 0.970 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 174.733 180.000 5.267 0.845 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -171.536 180.000 -8.464 2.183 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.194 180.000 -5.806 1.027 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) -170.307 180.000 -9.693 2.862 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) -174.048 180.000 -5.952 1.079 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -174.133 180.000 -5.867 1.048 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 173.716 180.000 6.284 1.203 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 174.181 180.000 5.819 1.031 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -174.450 180.000 -5.550 0.938 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) -172.928 180.000 -7.072 1.524 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 172.843 180.000 7.157 1.561 100.000 0 ( 103 CA | 103 C | 104 N | 104 CA ) 174.437 180.000 5.563 0.943 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -174.639 180.000 -5.361 0.876 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 173.454 180.000 6.546 1.305 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.191 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.19124 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4074 atoms have been selected out of 6034 SELRPN: 4074 atoms have been selected out of 6034 SELRPN: 4074 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1960 atoms have been selected out of 6034 SELRPN: 1960 atoms have been selected out of 6034 SELRPN: 1960 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1960 atoms have been selected out of 6034 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12222 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22166.834 grad(E)=2.689 E(BOND)=708.263 E(ANGL)=143.187 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1979.383 E(ELEC)=-27986.610 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.3707 ----------------------- | Etotal =-1158.843 grad(E)=95.711 E(BOND)=9628.062 E(ANGL)=11963.197 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=2463.011 E(ELEC)=-28202.056 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 3 ------ stepsize= 0.0009 ----------------------- | Etotal =-22166.952 grad(E)=2.693 E(BOND)=708.750 E(ANGL)=143.443 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1979.185 E(ELEC)=-27987.272 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-22167.144 grad(E)=2.690 E(BOND)=708.873 E(ANGL)=143.293 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1978.991 E(ELEC)=-27987.244 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0006 ----------------------- | Etotal =-22167.265 grad(E)=2.696 E(BOND)=709.187 E(ANGL)=143.114 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1978.685 E(ELEC)=-27987.194 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-22167.780 grad(E)=2.691 E(BOND)=709.173 E(ANGL)=143.056 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1978.221 E(ELEC)=-27987.172 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-22168.153 grad(E)=2.695 E(BOND)=709.518 E(ANGL)=143.013 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1977.485 E(ELEC)=-27987.113 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0018 ----------------------- | Etotal =-22168.181 grad(E)=2.740 E(BOND)=709.832 E(ANGL)=144.469 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1976.690 E(ELEC)=-27988.115 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0009 ----------------------- | Etotal =-22168.545 grad(E)=2.698 E(BOND)=709.493 E(ANGL)=143.596 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1977.048 E(ELEC)=-27987.625 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-22168.575 grad(E)=2.705 E(BOND)=707.825 E(ANGL)=142.915 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1976.424 E(ELEC)=-27984.682 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0003 ----------------------- | Etotal =-22168.749 grad(E)=2.688 E(BOND)=708.546 E(ANGL)=143.141 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1976.716 E(ELEC)=-27986.095 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0003 ----------------------- | Etotal =-22168.826 grad(E)=2.688 E(BOND)=708.463 E(ANGL)=143.131 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1976.665 E(ELEC)=-27986.028 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0031 ----------------------- | Etotal =-22169.354 grad(E)=2.690 E(BOND)=707.808 E(ANGL)=143.061 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1976.246 E(ELEC)=-27985.412 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0040 ----------------------- | Etotal =-22169.602 grad(E)=2.704 E(BOND)=707.228 E(ANGL)=143.023 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1975.784 E(ELEC)=-27984.580 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0009 ----------------------- | Etotal =-22169.730 grad(E)=2.742 E(BOND)=709.107 E(ANGL)=144.705 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1975.185 E(ELEC)=-27987.670 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0004 ----------------------- | Etotal =-22170.063 grad(E)=2.698 E(BOND)=708.110 E(ANGL)=143.727 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1975.421 E(ELEC)=-27986.264 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-22170.291 grad(E)=2.690 E(BOND)=708.058 E(ANGL)=143.062 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1975.051 E(ELEC)=-27985.404 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-22170.307 grad(E)=2.688 E(BOND)=708.030 E(ANGL)=143.177 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1975.123 E(ELEC)=-27985.580 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-22170.387 grad(E)=2.687 E(BOND)=708.299 E(ANGL)=143.132 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1974.972 E(ELEC)=-27985.733 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0036 ----------------------- | Etotal =-22170.825 grad(E)=2.694 E(BOND)=710.904 E(ANGL)=142.786 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1973.650 E(ELEC)=-27987.108 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0013 ----------------------- | Etotal =-22170.858 grad(E)=2.701 E(BOND)=711.936 E(ANGL)=142.689 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1973.182 E(ELEC)=-27987.609 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-22171.061 grad(E)=2.725 E(BOND)=714.457 E(ANGL)=143.517 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1971.221 E(ELEC)=-27989.199 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-22171.196 grad(E)=2.699 E(BOND)=713.428 E(ANGL)=143.053 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1971.964 E(ELEC)=-27988.585 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-22171.646 grad(E)=2.691 E(BOND)=711.590 E(ANGL)=142.980 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1970.860 E(ELEC)=-27986.019 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-22171.896 grad(E)=2.692 E(BOND)=709.142 E(ANGL)=142.943 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1969.278 E(ELEC)=-27982.202 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0011 ----------------------- | Etotal =-22171.924 grad(E)=2.703 E(BOND)=706.658 E(ANGL)=143.546 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1968.100 E(ELEC)=-27979.171 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0005 ----------------------- | Etotal =-22172.066 grad(E)=2.689 E(BOND)=707.734 E(ANGL)=143.217 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1968.656 E(ELEC)=-27980.616 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-22172.196 grad(E)=2.690 E(BOND)=707.438 E(ANGL)=143.335 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1968.256 E(ELEC)=-27980.169 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-22172.217 grad(E)=2.695 E(BOND)=707.287 E(ANGL)=143.435 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1968.022 E(ELEC)=-27979.904 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-22172.474 grad(E)=2.692 E(BOND)=706.987 E(ANGL)=143.314 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1967.508 E(ELEC)=-27979.227 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0009 ----------------------- | Etotal =-22172.727 grad(E)=2.704 E(BOND)=706.457 E(ANGL)=143.157 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1966.326 E(ELEC)=-27977.610 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-22173.426 grad(E)=2.689 E(BOND)=706.425 E(ANGL)=143.231 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1965.067 E(ELEC)=-27977.091 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-22173.535 grad(E)=2.688 E(BOND)=706.598 E(ANGL)=143.315 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1964.387 E(ELEC)=-27976.777 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-22173.626 grad(E)=2.693 E(BOND)=707.854 E(ANGL)=143.091 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1964.112 E(ELEC)=-27977.626 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-22173.627 grad(E)=2.692 E(BOND)=707.725 E(ANGL)=143.106 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1964.140 E(ELEC)=-27977.541 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-22173.794 grad(E)=2.690 E(BOND)=709.056 E(ANGL)=142.984 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1963.910 E(ELEC)=-27978.687 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0012 ----------------------- | Etotal =-22174.081 grad(E)=2.694 E(BOND)=714.615 E(ANGL)=142.572 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1963.028 E(ELEC)=-27983.239 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0011 ----------------------- | Etotal =-22174.683 grad(E)=2.692 E(BOND)=713.293 E(ANGL)=142.772 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1961.969 E(ELEC)=-27981.659 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-22174.744 grad(E)=2.697 E(BOND)=712.863 E(ANGL)=142.880 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1961.533 E(ELEC)=-27980.963 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0012 ----------------------- | Etotal =-22174.493 grad(E)=2.761 E(BOND)=704.382 E(ANGL)=143.389 | | E(DIHE)=2900.752 E(IMPR)=2.231 E(VDW )=1959.709 E(ELEC)=-27970.917 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 6034 X-PLOR> vector do (refx=x) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 6034 SELRPN: 0 atoms have been selected out of 6034 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18102 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15112 exclusions, 5043 interactions(1-4) and 10069 GB exclusions NBONDS: found 805726 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24495.345 grad(E)=2.392 E(BOND)=712.863 E(ANGL)=142.880 | | E(DIHE)=580.150 E(IMPR)=2.231 E(VDW )=1961.533 E(ELEC)=-27980.963 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=82.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24504.575 grad(E)=2.059 E(BOND)=708.636 E(ANGL)=142.903 | | E(DIHE)=580.456 E(IMPR)=2.331 E(VDW )=1959.912 E(ELEC)=-27983.784 | | E(HARM)=0.009 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=82.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24528.500 grad(E)=2.416 E(BOND)=701.500 E(ANGL)=149.455 | | E(DIHE)=582.293 E(IMPR)=3.108 E(VDW )=1951.470 E(ELEC)=-27999.234 | | E(HARM)=0.383 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=81.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24562.305 grad(E)=1.861 E(BOND)=690.136 E(ANGL)=165.988 | | E(DIHE)=582.973 E(IMPR)=5.331 E(VDW )=1941.454 E(ELEC)=-28028.491 | | E(HARM)=1.696 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=76.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24562.349 grad(E)=1.939 E(BOND)=690.533 E(ANGL)=166.867 | | E(DIHE)=583.004 E(IMPR)=5.438 E(VDW )=1941.112 E(ELEC)=-28029.591 | | E(HARM)=1.768 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=76.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24590.059 grad(E)=1.604 E(BOND)=687.111 E(ANGL)=171.407 | | E(DIHE)=584.202 E(IMPR)=8.210 E(VDW )=1929.420 E(ELEC)=-28048.088 | | E(HARM)=3.377 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=71.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-24594.045 grad(E)=2.175 E(BOND)=691.373 E(ANGL)=176.759 | | E(DIHE)=584.957 E(IMPR)=10.133 E(VDW )=1923.556 E(ELEC)=-28058.338 | | E(HARM)=4.640 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=69.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-24607.418 grad(E)=2.615 E(BOND)=706.124 E(ANGL)=187.247 | | E(DIHE)=586.588 E(IMPR)=16.400 E(VDW )=1908.363 E(ELEC)=-28089.614 | | E(HARM)=9.047 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=64.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24614.338 grad(E)=1.518 E(BOND)=692.628 E(ANGL)=181.350 | | E(DIHE)=585.950 E(IMPR)=13.876 E(VDW )=1913.514 E(ELEC)=-28078.206 | | E(HARM)=7.172 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=66.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24628.287 grad(E)=1.134 E(BOND)=692.658 E(ANGL)=179.538 | | E(DIHE)=586.025 E(IMPR)=15.553 E(VDW )=1910.633 E(ELEC)=-28087.182 | | E(HARM)=8.337 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=64.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24631.028 grad(E)=1.541 E(BOND)=696.536 E(ANGL)=179.896 | | E(DIHE)=586.097 E(IMPR)=16.801 E(VDW )=1908.866 E(ELEC)=-28093.304 | | E(HARM)=9.283 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=63.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-24638.542 grad(E)=2.073 E(BOND)=702.241 E(ANGL)=181.969 | | E(DIHE)=586.811 E(IMPR)=19.963 E(VDW )=1907.755 E(ELEC)=-28111.357 | | E(HARM)=12.003 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=60.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0003 ----------------------- | Etotal =-24641.762 grad(E)=1.244 E(BOND)=696.305 E(ANGL)=179.786 | | E(DIHE)=586.542 E(IMPR)=18.780 E(VDW )=1908.019 E(ELEC)=-28104.941 | | E(HARM)=10.929 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=61.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24651.328 grad(E)=0.972 E(BOND)=693.696 E(ANGL)=179.716 | | E(DIHE)=586.583 E(IMPR)=20.009 E(VDW )=1908.394 E(ELEC)=-28114.493 | | E(HARM)=12.193 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=61.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-24653.094 grad(E)=1.346 E(BOND)=694.725 E(ANGL)=180.836 | | E(DIHE)=586.623 E(IMPR)=20.864 E(VDW )=1908.777 E(ELEC)=-28120.715 | | E(HARM)=13.132 E(CDIH)=1.404 E(NCS )=0.000 E(NOE )=61.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24661.599 grad(E)=1.432 E(BOND)=690.477 E(ANGL)=181.873 | | E(DIHE)=586.809 E(IMPR)=23.043 E(VDW )=1910.163 E(ELEC)=-28133.930 | | E(HARM)=15.941 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=62.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24662.163 grad(E)=1.116 E(BOND)=689.802 E(ANGL)=181.166 | | E(DIHE)=586.766 E(IMPR)=22.582 E(VDW )=1909.819 E(ELEC)=-28131.288 | | E(HARM)=15.325 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=61.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24670.746 grad(E)=0.870 E(BOND)=687.212 E(ANGL)=180.999 | | E(DIHE)=587.157 E(IMPR)=23.823 E(VDW )=1909.506 E(ELEC)=-28140.086 | | E(HARM)=17.214 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=62.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-24672.071 grad(E)=1.200 E(BOND)=687.948 E(ANGL)=181.808 | | E(DIHE)=587.394 E(IMPR)=24.589 E(VDW )=1909.442 E(ELEC)=-28145.181 | | E(HARM)=18.427 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=62.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-24678.947 grad(E)=1.457 E(BOND)=688.442 E(ANGL)=185.834 | | E(DIHE)=588.242 E(IMPR)=27.297 E(VDW )=1907.004 E(ELEC)=-28161.757 | | E(HARM)=22.434 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=61.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-24679.667 grad(E)=1.080 E(BOND)=686.710 E(ANGL)=184.424 | | E(DIHE)=588.036 E(IMPR)=26.634 E(VDW )=1907.521 E(ELEC)=-28157.850 | | E(HARM)=21.426 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=61.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24687.877 grad(E)=0.821 E(BOND)=686.106 E(ANGL)=187.297 | | E(DIHE)=588.512 E(IMPR)=28.186 E(VDW )=1904.408 E(ELEC)=-28169.206 | | E(HARM)=24.134 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=61.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24689.057 grad(E)=1.122 E(BOND)=687.669 E(ANGL)=189.777 | | E(DIHE)=588.784 E(IMPR)=29.085 E(VDW )=1902.816 E(ELEC)=-28175.485 | | E(HARM)=25.763 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=60.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-24696.254 grad(E)=1.313 E(BOND)=689.786 E(ANGL)=193.171 | | E(DIHE)=589.829 E(IMPR)=30.991 E(VDW )=1898.126 E(ELEC)=-28189.855 | | E(HARM)=30.354 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=59.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-24696.658 grad(E)=1.051 E(BOND)=688.302 E(ANGL)=192.107 | | E(DIHE)=589.627 E(IMPR)=30.616 E(VDW )=1898.943 E(ELEC)=-28187.158 | | E(HARM)=29.432 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=60.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24702.790 grad(E)=1.045 E(BOND)=689.648 E(ANGL)=195.303 | | E(DIHE)=590.649 E(IMPR)=31.994 E(VDW )=1895.213 E(ELEC)=-28199.213 | | E(HARM)=32.928 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=59.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24702.849 grad(E)=0.948 E(BOND)=689.155 E(ANGL)=194.866 | | E(DIHE)=590.556 E(IMPR)=31.867 E(VDW )=1895.526 E(ELEC)=-28198.140 | | E(HARM)=32.599 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=59.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24708.376 grad(E)=0.772 E(BOND)=686.443 E(ANGL)=197.657 | | E(DIHE)=591.410 E(IMPR)=32.752 E(VDW )=1893.273 E(ELEC)=-28205.785 | | E(HARM)=35.358 E(CDIH)=1.291 E(NCS )=0.000 E(NOE )=59.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24708.432 grad(E)=0.849 E(BOND)=686.482 E(ANGL)=198.109 | | E(DIHE)=591.507 E(IMPR)=32.855 E(VDW )=1893.038 E(ELEC)=-28206.635 | | E(HARM)=35.681 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=59.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24713.098 grad(E)=0.864 E(BOND)=684.619 E(ANGL)=199.673 | | E(DIHE)=592.303 E(IMPR)=33.479 E(VDW )=1891.672 E(ELEC)=-28213.112 | | E(HARM)=38.018 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=59.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24713.113 grad(E)=0.911 E(BOND)=684.664 E(ANGL)=199.830 | | E(DIHE)=592.350 E(IMPR)=33.517 E(VDW )=1891.600 E(ELEC)=-28213.486 | | E(HARM)=38.160 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=59.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24717.830 grad(E)=0.793 E(BOND)=683.988 E(ANGL)=199.778 | | E(DIHE)=593.041 E(IMPR)=33.972 E(VDW )=1890.862 E(ELEC)=-28220.244 | | E(HARM)=40.484 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=58.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-24717.830 grad(E)=0.795 E(BOND)=683.995 E(ANGL)=199.782 | | E(DIHE)=593.043 E(IMPR)=33.974 E(VDW )=1890.860 E(ELEC)=-28220.267 | | E(HARM)=40.493 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=58.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24721.789 grad(E)=0.757 E(BOND)=683.866 E(ANGL)=199.943 | | E(DIHE)=593.447 E(IMPR)=34.201 E(VDW )=1890.524 E(ELEC)=-28225.635 | | E(HARM)=42.206 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=58.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-24721.830 grad(E)=0.832 E(BOND)=684.109 E(ANGL)=200.054 | | E(DIHE)=593.493 E(IMPR)=34.230 E(VDW )=1890.497 E(ELEC)=-28226.240 | | E(HARM)=42.410 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=58.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24725.757 grad(E)=0.729 E(BOND)=685.225 E(ANGL)=201.270 | | E(DIHE)=593.935 E(IMPR)=34.808 E(VDW )=1890.309 E(ELEC)=-28234.653 | | E(HARM)=44.377 E(CDIH)=1.171 E(NCS )=0.000 E(NOE )=57.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24725.761 grad(E)=0.706 E(BOND)=685.106 E(ANGL)=201.204 | | E(DIHE)=593.921 E(IMPR)=34.789 E(VDW )=1890.311 E(ELEC)=-28234.389 | | E(HARM)=44.312 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=57.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24729.241 grad(E)=0.615 E(BOND)=684.885 E(ANGL)=201.043 | | E(DIHE)=594.311 E(IMPR)=35.204 E(VDW )=1889.798 E(ELEC)=-28238.854 | | E(HARM)=45.635 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=57.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-24729.458 grad(E)=0.777 E(BOND)=685.378 E(ANGL)=201.221 | | E(DIHE)=594.439 E(IMPR)=35.348 E(VDW )=1889.658 E(ELEC)=-28240.286 | | E(HARM)=46.083 E(CDIH)=1.266 E(NCS )=0.000 E(NOE )=57.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-24732.603 grad(E)=0.762 E(BOND)=685.184 E(ANGL)=201.627 | | E(DIHE)=595.001 E(IMPR)=35.779 E(VDW )=1887.960 E(ELEC)=-28244.800 | | E(HARM)=47.766 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=57.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18102 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24780.369 grad(E)=0.808 E(BOND)=685.184 E(ANGL)=201.627 | | E(DIHE)=595.001 E(IMPR)=35.779 E(VDW )=1887.960 E(ELEC)=-28244.800 | | E(HARM)=0.000 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=57.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0008 ----------------------- | Etotal =-24779.086 grad(E)=1.731 E(BOND)=686.005 E(ANGL)=204.267 | | E(DIHE)=595.262 E(IMPR)=36.626 E(VDW )=1887.036 E(ELEC)=-28247.463 | | E(HARM)=0.061 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=57.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24782.591 grad(E)=0.621 E(BOND)=683.718 E(ANGL)=202.091 | | E(DIHE)=595.113 E(IMPR)=36.149 E(VDW )=1887.529 E(ELEC)=-28245.982 | | E(HARM)=0.012 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=57.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24784.559 grad(E)=0.427 E(BOND)=682.640 E(ANGL)=202.951 | | E(DIHE)=595.282 E(IMPR)=36.656 E(VDW )=1886.781 E(ELEC)=-28247.567 | | E(HARM)=0.039 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=57.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24785.234 grad(E)=0.576 E(BOND)=682.243 E(ANGL)=204.264 | | E(DIHE)=595.457 E(IMPR)=37.180 E(VDW )=1886.049 E(ELEC)=-28249.175 | | E(HARM)=0.090 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=57.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-24787.935 grad(E)=0.598 E(BOND)=680.869 E(ANGL)=206.818 | | E(DIHE)=595.910 E(IMPR)=38.653 E(VDW )=1884.372 E(ELEC)=-28253.552 | | E(HARM)=0.247 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=57.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-24788.023 grad(E)=0.716 E(BOND)=680.854 E(ANGL)=207.528 | | E(DIHE)=596.010 E(IMPR)=38.978 E(VDW )=1884.027 E(ELEC)=-28254.498 | | E(HARM)=0.295 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=57.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24790.931 grad(E)=0.656 E(BOND)=680.798 E(ANGL)=211.863 | | E(DIHE)=596.760 E(IMPR)=41.186 E(VDW )=1881.484 E(ELEC)=-28262.627 | | E(HARM)=0.679 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=57.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-24790.934 grad(E)=0.676 E(BOND)=680.836 E(ANGL)=212.016 | | E(DIHE)=596.783 E(IMPR)=41.254 E(VDW )=1881.411 E(ELEC)=-28262.871 | | E(HARM)=0.694 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=57.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-24793.952 grad(E)=0.592 E(BOND)=681.905 E(ANGL)=215.847 | | E(DIHE)=597.344 E(IMPR)=43.158 E(VDW )=1879.479 E(ELEC)=-28270.917 | | E(HARM)=1.218 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=56.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-24794.096 grad(E)=0.695 E(BOND)=682.494 E(ANGL)=216.979 | | E(DIHE)=597.491 E(IMPR)=43.661 E(VDW )=1879.008 E(ELEC)=-28272.994 | | E(HARM)=1.385 E(CDIH)=1.380 E(NCS )=0.000 E(NOE )=56.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24796.714 grad(E)=0.766 E(BOND)=684.547 E(ANGL)=220.106 | | E(DIHE)=598.204 E(IMPR)=45.823 E(VDW )=1877.590 E(ELEC)=-28282.161 | | E(HARM)=2.271 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=55.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24796.808 grad(E)=0.636 E(BOND)=683.887 E(ANGL)=219.523 | | E(DIHE)=598.091 E(IMPR)=45.478 E(VDW )=1877.796 E(ELEC)=-28280.723 | | E(HARM)=2.113 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=55.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-24799.595 grad(E)=0.539 E(BOND)=684.376 E(ANGL)=221.247 | | E(DIHE)=598.424 E(IMPR)=46.783 E(VDW )=1877.076 E(ELEC)=-28287.056 | | E(HARM)=2.847 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=55.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-24799.794 grad(E)=0.690 E(BOND)=685.017 E(ANGL)=222.029 | | E(DIHE)=598.542 E(IMPR)=47.244 E(VDW )=1876.851 E(ELEC)=-28289.253 | | E(HARM)=3.138 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=55.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24802.517 grad(E)=0.728 E(BOND)=684.733 E(ANGL)=223.713 | | E(DIHE)=599.029 E(IMPR)=48.597 E(VDW )=1876.889 E(ELEC)=-28296.590 | | E(HARM)=4.396 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=55.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24802.540 grad(E)=0.664 E(BOND)=684.602 E(ANGL)=223.517 | | E(DIHE)=598.988 E(IMPR)=48.481 E(VDW )=1876.879 E(ELEC)=-28295.974 | | E(HARM)=4.280 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=55.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24805.595 grad(E)=0.605 E(BOND)=683.023 E(ANGL)=224.049 | | E(DIHE)=599.487 E(IMPR)=49.313 E(VDW )=1877.236 E(ELEC)=-28301.156 | | E(HARM)=5.511 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=55.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-24805.735 grad(E)=0.739 E(BOND)=683.015 E(ANGL)=224.329 | | E(DIHE)=599.622 E(IMPR)=49.541 E(VDW )=1877.356 E(ELEC)=-28302.532 | | E(HARM)=5.874 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=55.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24808.829 grad(E)=0.677 E(BOND)=681.801 E(ANGL)=225.223 | | E(DIHE)=600.159 E(IMPR)=50.183 E(VDW )=1878.236 E(ELEC)=-28309.412 | | E(HARM)=7.694 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=56.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24808.829 grad(E)=0.679 E(BOND)=681.802 E(ANGL)=225.227 | | E(DIHE)=600.160 E(IMPR)=50.184 E(VDW )=1878.238 E(ELEC)=-28309.427 | | E(HARM)=7.698 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=56.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24811.968 grad(E)=0.656 E(BOND)=681.924 E(ANGL)=225.035 | | E(DIHE)=600.774 E(IMPR)=50.442 E(VDW )=1878.801 E(ELEC)=-28315.575 | | E(HARM)=9.371 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=55.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-24812.056 grad(E)=0.772 E(BOND)=682.308 E(ANGL)=225.099 | | E(DIHE)=600.897 E(IMPR)=50.498 E(VDW )=1878.928 E(ELEC)=-28316.793 | | E(HARM)=9.731 E(CDIH)=1.277 E(NCS )=0.000 E(NOE )=55.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-24815.733 grad(E)=0.627 E(BOND)=683.134 E(ANGL)=224.917 | | E(DIHE)=601.636 E(IMPR)=50.739 E(VDW )=1878.426 E(ELEC)=-28323.713 | | E(HARM)=11.952 E(CDIH)=1.250 E(NCS )=0.000 E(NOE )=55.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-24815.802 grad(E)=0.713 E(BOND)=683.558 E(ANGL)=225.001 | | E(DIHE)=601.754 E(IMPR)=50.784 E(VDW )=1878.365 E(ELEC)=-28324.799 | | E(HARM)=12.331 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=55.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24817.959 grad(E)=0.887 E(BOND)=685.726 E(ANGL)=225.632 | | E(DIHE)=602.573 E(IMPR)=50.995 E(VDW )=1876.674 E(ELEC)=-28331.359 | | E(HARM)=14.720 E(CDIH)=1.272 E(NCS )=0.000 E(NOE )=55.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-24818.210 grad(E)=0.654 E(BOND)=684.676 E(ANGL)=225.335 | | E(DIHE)=602.371 E(IMPR)=50.936 E(VDW )=1877.066 E(ELEC)=-28329.756 | | E(HARM)=14.107 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=55.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-24820.630 grad(E)=0.492 E(BOND)=684.750 E(ANGL)=225.727 | | E(DIHE)=603.060 E(IMPR)=51.131 E(VDW )=1875.316 E(ELEC)=-28333.002 | | E(HARM)=15.645 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=55.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24820.717 grad(E)=0.587 E(BOND)=685.049 E(ANGL)=225.920 | | E(DIHE)=603.220 E(IMPR)=51.181 E(VDW )=1874.930 E(ELEC)=-28333.752 | | E(HARM)=16.019 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=55.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24821.906 grad(E)=0.696 E(BOND)=684.109 E(ANGL)=227.531 | | E(DIHE)=603.821 E(IMPR)=51.398 E(VDW )=1872.913 E(ELEC)=-28336.008 | | E(HARM)=17.581 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=55.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-24822.139 grad(E)=0.473 E(BOND)=683.985 E(ANGL)=226.972 | | E(DIHE)=603.646 E(IMPR)=51.331 E(VDW )=1873.481 E(ELEC)=-28335.355 | | E(HARM)=17.115 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=55.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-24823.428 grad(E)=0.345 E(BOND)=682.598 E(ANGL)=228.244 | | E(DIHE)=603.944 E(IMPR)=51.492 E(VDW )=1872.469 E(ELEC)=-28336.845 | | E(HARM)=17.766 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=55.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-24823.661 grad(E)=0.475 E(BOND)=682.051 E(ANGL)=229.221 | | E(DIHE)=604.137 E(IMPR)=51.601 E(VDW )=1871.836 E(ELEC)=-28337.804 | | E(HARM)=18.202 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=55.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24824.406 grad(E)=0.670 E(BOND)=680.945 E(ANGL)=231.799 | | E(DIHE)=604.642 E(IMPR)=52.039 E(VDW )=1870.416 E(ELEC)=-28340.826 | | E(HARM)=19.221 E(CDIH)=1.472 E(NCS )=0.000 E(NOE )=55.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-24824.666 grad(E)=0.416 E(BOND)=680.983 E(ANGL)=230.831 | | E(DIHE)=604.470 E(IMPR)=51.886 E(VDW )=1870.886 E(ELEC)=-28339.804 | | E(HARM)=18.866 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=55.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-24825.744 grad(E)=0.343 E(BOND)=680.575 E(ANGL)=231.269 | | E(DIHE)=604.681 E(IMPR)=52.095 E(VDW )=1870.594 E(ELEC)=-28341.355 | | E(HARM)=19.287 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=55.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-24825.970 grad(E)=0.457 E(BOND)=680.545 E(ANGL)=231.669 | | E(DIHE)=604.822 E(IMPR)=52.241 E(VDW )=1870.416 E(ELEC)=-28342.376 | | E(HARM)=19.579 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=55.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24827.178 grad(E)=0.450 E(BOND)=681.329 E(ANGL)=231.470 | | E(DIHE)=605.192 E(IMPR)=52.616 E(VDW )=1870.194 E(ELEC)=-28345.294 | | E(HARM)=20.184 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=55.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24827.182 grad(E)=0.423 E(BOND)=681.235 E(ANGL)=231.467 | | E(DIHE)=605.171 E(IMPR)=52.594 E(VDW )=1870.204 E(ELEC)=-28345.131 | | E(HARM)=20.148 E(CDIH)=1.323 E(NCS )=0.000 E(NOE )=55.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24828.277 grad(E)=0.376 E(BOND)=682.889 E(ANGL)=230.252 | | E(DIHE)=605.389 E(IMPR)=52.929 E(VDW )=1869.871 E(ELEC)=-28347.153 | | E(HARM)=20.584 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=55.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 100.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92951 -37.10541 -3.87291 velocity [A/ps] : -0.01834 -0.01025 -0.00772 ang. mom. [amu A/ps] : 54489.47704 23461.36985 -10435.80957 kin. ener. [Kcal/mol] : 0.18060 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92951 -37.10541 -3.87291 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-23054.071 E(kin)=1794.791 temperature=99.788 | | Etotal =-24848.862 grad(E)=0.403 E(BOND)=682.889 E(ANGL)=230.252 | | E(DIHE)=605.389 E(IMPR)=52.929 E(VDW )=1869.871 E(ELEC)=-28347.153 | | E(HARM)=0.000 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=55.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20921.516 E(kin)=1483.468 temperature=82.479 | | Etotal =-22404.984 grad(E)=16.716 E(BOND)=1346.562 E(ANGL)=659.073 | | E(DIHE)=626.389 E(IMPR)=77.701 E(VDW )=1868.413 E(ELEC)=-27475.129 | | E(HARM)=431.456 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=58.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21817.395 E(kin)=1450.207 temperature=80.629 | | Etotal =-23267.602 grad(E)=12.952 E(BOND)=1036.434 E(ANGL)=534.121 | | E(DIHE)=614.120 E(IMPR)=65.388 E(VDW )=1911.266 E(ELEC)=-27857.404 | | E(HARM)=366.062 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=59.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=683.801 E(kin)=183.655 temperature=10.211 | | Etotal =599.375 grad(E)=2.519 E(BOND)=113.723 E(ANGL)=105.661 | | E(DIHE)=5.609 E(IMPR)=6.478 E(VDW )=38.138 E(ELEC)=319.434 | | E(HARM)=150.608 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=2.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21274.845 E(kin)=1842.309 temperature=102.430 | | Etotal =-23117.154 grad(E)=15.140 E(BOND)=1009.120 E(ANGL)=632.580 | | E(DIHE)=638.303 E(IMPR)=76.204 E(VDW )=1973.874 E(ELEC)=-27909.779 | | E(HARM)=396.573 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=62.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21037.654 E(kin)=1870.140 temperature=103.977 | | Etotal =-22907.794 grad(E)=14.714 E(BOND)=1111.171 E(ANGL)=612.581 | | E(DIHE)=635.390 E(IMPR)=80.597 E(VDW )=1903.541 E(ELEC)=-27743.770 | | E(HARM)=429.048 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=59.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.619 E(kin)=154.274 temperature=8.577 | | Etotal =225.346 grad(E)=1.825 E(BOND)=98.727 E(ANGL)=77.248 | | E(DIHE)=3.443 E(IMPR)=2.374 E(VDW )=41.735 E(ELEC)=167.445 | | E(HARM)=30.564 E(CDIH)=0.889 E(NCS )=0.000 E(NOE )=2.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21427.524 E(kin)=1660.174 temperature=92.303 | | Etotal =-23087.698 grad(E)=13.833 E(BOND)=1073.803 E(ANGL)=573.351 | | E(DIHE)=624.755 E(IMPR)=72.993 E(VDW )=1907.404 E(ELEC)=-27800.587 | | E(HARM)=397.555 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=59.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=631.041 E(kin)=269.909 temperature=15.007 | | Etotal =487.218 grad(E)=2.370 E(BOND)=112.856 E(ANGL)=100.522 | | E(DIHE)=11.608 E(IMPR)=9.035 E(VDW )=40.163 E(ELEC)=261.278 | | E(HARM)=113.138 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=2.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21132.069 E(kin)=1818.040 temperature=101.080 | | Etotal =-22950.109 grad(E)=14.106 E(BOND)=1082.487 E(ANGL)=581.645 | | E(DIHE)=632.126 E(IMPR)=76.553 E(VDW )=1951.454 E(ELEC)=-27749.289 | | E(HARM)=410.390 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=58.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21194.457 E(kin)=1774.843 temperature=98.679 | | Etotal =-22969.300 grad(E)=14.374 E(BOND)=1101.150 E(ANGL)=603.063 | | E(DIHE)=637.719 E(IMPR)=72.918 E(VDW )=1950.502 E(ELEC)=-27814.770 | | E(HARM)=415.234 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=60.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.661 E(kin)=113.325 temperature=6.301 | | Etotal =118.625 grad(E)=1.432 E(BOND)=87.992 E(ANGL)=52.530 | | E(DIHE)=1.813 E(IMPR)=1.630 E(VDW )=8.985 E(ELEC)=42.638 | | E(HARM)=17.907 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=2.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21349.835 E(kin)=1698.397 temperature=94.428 | | Etotal =-23048.232 grad(E)=14.013 E(BOND)=1082.918 E(ANGL)=583.255 | | E(DIHE)=629.076 E(IMPR)=72.968 E(VDW )=1921.770 E(ELEC)=-27805.315 | | E(HARM)=403.448 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=59.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=527.877 E(kin)=236.157 temperature=13.130 | | Etotal =407.505 grad(E)=2.120 E(BOND)=106.009 E(ANGL)=88.614 | | E(DIHE)=11.326 E(IMPR)=7.437 E(VDW )=38.924 E(ELEC)=214.852 | | E(HARM)=93.326 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=2.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21226.738 E(kin)=1817.291 temperature=101.039 | | Etotal =-23044.029 grad(E)=14.187 E(BOND)=1047.768 E(ANGL)=588.363 | | E(DIHE)=625.668 E(IMPR)=75.350 E(VDW )=1909.795 E(ELEC)=-27758.687 | | E(HARM)=400.509 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=62.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21167.222 E(kin)=1816.540 temperature=100.997 | | Etotal =-22983.762 grad(E)=14.428 E(BOND)=1083.430 E(ANGL)=604.929 | | E(DIHE)=631.701 E(IMPR)=78.814 E(VDW )=1941.465 E(ELEC)=-27809.114 | | E(HARM)=419.911 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=60.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.840 E(kin)=75.899 temperature=4.220 | | Etotal =76.693 grad(E)=0.771 E(BOND)=68.658 E(ANGL)=29.193 | | E(DIHE)=2.841 E(IMPR)=2.966 E(VDW )=10.135 E(ELEC)=42.255 | | E(HARM)=7.933 E(CDIH)=1.006 E(NCS )=0.000 E(NOE )=2.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21304.182 E(kin)=1727.933 temperature=96.071 | | Etotal =-23032.115 grad(E)=14.117 E(BOND)=1083.046 E(ANGL)=588.674 | | E(DIHE)=629.732 E(IMPR)=74.429 E(VDW )=1926.694 E(ELEC)=-27806.265 | | E(HARM)=407.564 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=59.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=464.097 E(kin)=214.207 temperature=11.910 | | Etotal =356.082 grad(E)=1.884 E(BOND)=98.015 E(ANGL)=78.680 | | E(DIHE)=9.976 E(IMPR)=7.077 E(VDW )=35.138 E(ELEC)=187.270 | | E(HARM)=81.234 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=2.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92774 -37.10455 -3.87378 velocity [A/ps] : 0.00790 -0.00819 -0.00418 ang. mom. [amu A/ps] : 67552.21543 -36075.91313 22324.34676 kin. ener. [Kcal/mol] : 0.05301 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 200.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92774 -37.10455 -3.87378 velocity [A/ps] : -0.00750 -0.00712 0.02027 ang. mom. [amu A/ps] :-124843.72209 -68858.47861-113318.73268 kin. ener. [Kcal/mol] : 0.18670 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92774 -37.10455 -3.87378 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19826.030 E(kin)=3618.509 temperature=201.184 | | Etotal =-23444.538 grad(E)=13.807 E(BOND)=1047.768 E(ANGL)=588.363 | | E(DIHE)=625.668 E(IMPR)=75.350 E(VDW )=1909.795 E(ELEC)=-27758.687 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=62.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17213.926 E(kin)=3335.787 temperature=185.465 | | Etotal =-20549.714 grad(E)=22.929 E(BOND)=1846.933 E(ANGL)=1076.393 | | E(DIHE)=641.196 E(IMPR)=94.708 E(VDW )=1852.011 E(ELEC)=-26957.431 | | E(HARM)=823.026 E(CDIH)=6.519 E(NCS )=0.000 E(NOE )=66.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18266.635 E(kin)=3167.760 temperature=176.123 | | Etotal =-21434.396 grad(E)=20.473 E(BOND)=1550.528 E(ANGL)=942.690 | | E(DIHE)=633.486 E(IMPR)=83.659 E(VDW )=1949.450 E(ELEC)=-27369.805 | | E(HARM)=705.120 E(CDIH)=6.267 E(NCS )=0.000 E(NOE )=64.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=854.646 E(kin)=236.185 temperature=13.132 | | Etotal =727.950 grad(E)=1.941 E(BOND)=139.318 E(ANGL)=121.575 | | E(DIHE)=3.388 E(IMPR)=6.092 E(VDW )=73.773 E(ELEC)=316.579 | | E(HARM)=282.384 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=1.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17487.609 E(kin)=3630.894 temperature=201.873 | | Etotal =-21118.504 grad(E)=22.537 E(BOND)=1622.067 E(ANGL)=1090.384 | | E(DIHE)=653.003 E(IMPR)=92.548 E(VDW )=1999.345 E(ELEC)=-27413.353 | | E(HARM)=767.673 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=64.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17279.643 E(kin)=3652.243 temperature=203.060 | | Etotal =-20931.886 grad(E)=22.058 E(BOND)=1676.920 E(ANGL)=1048.743 | | E(DIHE)=648.706 E(IMPR)=93.032 E(VDW )=1929.397 E(ELEC)=-27198.611 | | E(HARM)=795.316 E(CDIH)=6.659 E(NCS )=0.000 E(NOE )=67.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.764 E(kin)=139.458 temperature=7.754 | | Etotal =197.103 grad(E)=1.184 E(BOND)=102.318 E(ANGL)=81.774 | | E(DIHE)=4.101 E(IMPR)=2.330 E(VDW )=42.758 E(ELEC)=167.905 | | E(HARM)=25.054 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=4.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17773.139 E(kin)=3410.002 temperature=189.591 | | Etotal =-21183.141 grad(E)=21.266 E(BOND)=1613.724 E(ANGL)=995.716 | | E(DIHE)=641.096 E(IMPR)=88.345 E(VDW )=1939.424 E(ELEC)=-27284.208 | | E(HARM)=750.218 E(CDIH)=6.463 E(NCS )=0.000 E(NOE )=66.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=785.195 E(kin)=310.317 temperature=17.253 | | Etotal =589.499 grad(E)=1.792 E(BOND)=137.597 E(ANGL)=116.386 | | E(DIHE)=8.489 E(IMPR)=6.576 E(VDW )=61.122 E(ELEC)=267.458 | | E(HARM)=205.470 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=3.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17351.297 E(kin)=3541.142 temperature=196.883 | | Etotal =-20892.439 grad(E)=22.104 E(BOND)=1679.194 E(ANGL)=1024.011 | | E(DIHE)=657.305 E(IMPR)=85.488 E(VDW )=1940.792 E(ELEC)=-27144.282 | | E(HARM)=792.269 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=68.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17436.019 E(kin)=3571.374 temperature=198.563 | | Etotal =-21007.392 grad(E)=21.813 E(BOND)=1667.701 E(ANGL)=1026.063 | | E(DIHE)=657.589 E(IMPR)=87.662 E(VDW )=1968.743 E(ELEC)=-27280.351 | | E(HARM)=792.666 E(CDIH)=6.737 E(NCS )=0.000 E(NOE )=65.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.133 E(kin)=103.781 temperature=5.770 | | Etotal =116.603 grad(E)=1.021 E(BOND)=95.403 E(ANGL)=61.839 | | E(DIHE)=1.861 E(IMPR)=1.724 E(VDW )=32.350 E(ELEC)=81.111 | | E(HARM)=18.234 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=3.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17660.766 E(kin)=3463.792 temperature=192.582 | | Etotal =-21124.558 grad(E)=21.448 E(BOND)=1631.716 E(ANGL)=1005.832 | | E(DIHE)=646.593 E(IMPR)=88.117 E(VDW )=1949.197 E(ELEC)=-27282.922 | | E(HARM)=764.367 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=65.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=661.197 E(kin)=271.247 temperature=15.081 | | Etotal =493.020 grad(E)=1.599 E(BOND)=127.684 E(ANGL)=102.517 | | E(DIHE)=10.471 E(IMPR)=5.470 E(VDW )=55.049 E(ELEC)=223.351 | | E(HARM)=169.283 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=3.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17517.756 E(kin)=3837.968 temperature=213.386 | | Etotal =-21355.724 grad(E)=20.295 E(BOND)=1502.193 E(ANGL)=919.114 | | E(DIHE)=641.492 E(IMPR)=82.971 E(VDW )=1964.109 E(ELEC)=-27277.476 | | E(HARM)=742.963 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=65.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17387.152 E(kin)=3632.806 temperature=201.979 | | Etotal =-21019.958 grad(E)=21.829 E(BOND)=1650.919 E(ANGL)=1026.634 | | E(DIHE)=650.350 E(IMPR)=86.052 E(VDW )=1970.160 E(ELEC)=-27265.079 | | E(HARM)=788.077 E(CDIH)=6.990 E(NCS )=0.000 E(NOE )=65.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.883 E(kin)=88.535 temperature=4.922 | | Etotal =112.895 grad(E)=0.810 E(BOND)=85.189 E(ANGL)=49.190 | | E(DIHE)=5.167 E(IMPR)=2.127 E(VDW )=11.714 E(ELEC)=81.334 | | E(HARM)=17.090 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=1.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17592.362 E(kin)=3506.046 temperature=194.931 | | Etotal =-21098.408 grad(E)=21.543 E(BOND)=1636.517 E(ANGL)=1011.033 | | E(DIHE)=647.533 E(IMPR)=87.601 E(VDW )=1954.438 E(ELEC)=-27278.461 | | E(HARM)=770.294 E(CDIH)=6.664 E(NCS )=0.000 E(NOE )=65.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=585.173 E(kin)=249.994 temperature=13.899 | | Etotal =433.058 grad(E)=1.452 E(BOND)=118.789 E(ANGL)=92.565 | | E(DIHE)=9.569 E(IMPR)=4.937 E(VDW )=48.883 E(ELEC)=197.807 | | E(HARM)=147.210 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=3.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92919 -37.10624 -3.87259 velocity [A/ps] : -0.00522 -0.01804 -0.00120 ang. mom. [amu A/ps] : -19158.03337 27893.56722-160103.12790 kin. ener. [Kcal/mol] : 0.12774 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 300.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92919 -37.10624 -3.87259 velocity [A/ps] : -0.03311 0.04029 -0.03668 ang. mom. [amu A/ps] : 99850.86455 -41600.08050 23795.16622 kin. ener. [Kcal/mol] : 1.46550 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92919 -37.10624 -3.87259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16729.416 E(kin)=5369.271 temperature=298.524 | | Etotal =-22098.687 grad(E)=19.872 E(BOND)=1502.193 E(ANGL)=919.114 | | E(DIHE)=641.492 E(IMPR)=82.971 E(VDW )=1964.109 E(ELEC)=-27277.476 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=65.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13322.965 E(kin)=5171.978 temperature=287.555 | | Etotal =-18494.944 grad(E)=27.781 E(BOND)=2319.144 E(ANGL)=1487.053 | | E(DIHE)=654.285 E(IMPR)=105.439 E(VDW )=1877.774 E(ELEC)=-26295.589 | | E(HARM)=1276.184 E(CDIH)=10.165 E(NCS )=0.000 E(NOE )=70.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14742.895 E(kin)=4835.312 temperature=268.837 | | Etotal =-19578.207 grad(E)=25.303 E(BOND)=2050.216 E(ANGL)=1306.592 | | E(DIHE)=648.427 E(IMPR)=92.453 E(VDW )=1997.039 E(ELEC)=-26815.156 | | E(HARM)=1064.236 E(CDIH)=9.093 E(NCS )=0.000 E(NOE )=68.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1127.225 E(kin)=276.028 temperature=15.347 | | Etotal =978.407 grad(E)=1.691 E(BOND)=177.128 E(ANGL)=140.841 | | E(DIHE)=2.671 E(IMPR)=8.589 E(VDW )=70.889 E(ELEC)=345.796 | | E(HARM)=433.838 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=2.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13664.410 E(kin)=5470.427 temperature=304.148 | | Etotal =-19134.838 grad(E)=27.271 E(BOND)=2238.691 E(ANGL)=1434.681 | | E(DIHE)=660.617 E(IMPR)=106.265 E(VDW )=2073.621 E(ELEC)=-26889.066 | | E(HARM)=1167.655 E(CDIH)=10.214 E(NCS )=0.000 E(NOE )=62.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13406.441 E(kin)=5461.317 temperature=303.642 | | Etotal =-18867.759 grad(E)=27.042 E(BOND)=2245.849 E(ANGL)=1465.321 | | E(DIHE)=655.712 E(IMPR)=106.495 E(VDW )=1941.863 E(ELEC)=-26541.014 | | E(HARM)=1176.785 E(CDIH)=11.273 E(NCS )=0.000 E(NOE )=69.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.953 E(kin)=130.947 temperature=7.280 | | Etotal =219.513 grad(E)=0.887 E(BOND)=111.799 E(ANGL)=74.831 | | E(DIHE)=3.837 E(IMPR)=2.907 E(VDW )=66.427 E(ELEC)=195.788 | | E(HARM)=32.997 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=4.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14074.668 E(kin)=5148.314 temperature=286.239 | | Etotal =-19222.983 grad(E)=26.173 E(BOND)=2148.033 E(ANGL)=1385.957 | | E(DIHE)=652.070 E(IMPR)=99.474 E(VDW )=1969.451 E(ELEC)=-26678.085 | | E(HARM)=1120.510 E(CDIH)=10.183 E(NCS )=0.000 E(NOE )=69.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1045.653 E(kin)=380.316 temperature=21.145 | | Etotal =793.043 grad(E)=1.606 E(BOND)=177.496 E(ANGL)=137.901 | | E(DIHE)=4.919 E(IMPR)=9.508 E(VDW )=74.027 E(ELEC)=312.638 | | E(HARM)=312.760 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=3.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13543.058 E(kin)=5261.476 temperature=292.531 | | Etotal =-18804.533 grad(E)=27.063 E(BOND)=2211.852 E(ANGL)=1476.179 | | E(DIHE)=665.264 E(IMPR)=99.398 E(VDW )=2027.715 E(ELEC)=-26548.231 | | E(HARM)=1186.356 E(CDIH)=12.700 E(NCS )=0.000 E(NOE )=64.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13700.796 E(kin)=5368.580 temperature=298.486 | | Etotal =-19069.376 grad(E)=26.651 E(BOND)=2215.989 E(ANGL)=1402.518 | | E(DIHE)=662.764 E(IMPR)=94.993 E(VDW )=2028.489 E(ELEC)=-26716.434 | | E(HARM)=1162.051 E(CDIH)=9.802 E(NCS )=0.000 E(NOE )=70.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.629 E(kin)=117.558 temperature=6.536 | | Etotal =151.082 grad(E)=0.831 E(BOND)=117.690 E(ANGL)=69.336 | | E(DIHE)=4.871 E(IMPR)=6.168 E(VDW )=23.875 E(ELEC)=113.489 | | E(HARM)=17.696 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=6.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13950.044 E(kin)=5221.736 temperature=290.321 | | Etotal =-19171.781 grad(E)=26.332 E(BOND)=2170.685 E(ANGL)=1391.477 | | E(DIHE)=655.634 E(IMPR)=97.980 E(VDW )=1989.130 E(ELEC)=-26690.868 | | E(HARM)=1134.357 E(CDIH)=10.056 E(NCS )=0.000 E(NOE )=69.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=872.700 E(kin)=334.387 temperature=18.591 | | Etotal =657.366 grad(E)=1.414 E(BOND)=163.238 E(ANGL)=119.755 | | E(DIHE)=7.032 E(IMPR)=8.798 E(VDW )=67.955 E(ELEC)=264.162 | | E(HARM)=256.321 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=4.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13689.111 E(kin)=5683.348 temperature=315.986 | | Etotal =-19372.459 grad(E)=25.087 E(BOND)=1992.268 E(ANGL)=1319.450 | | E(DIHE)=662.869 E(IMPR)=103.100 E(VDW )=1966.172 E(ELEC)=-26642.277 | | E(HARM)=1142.781 E(CDIH)=12.108 E(NCS )=0.000 E(NOE )=71.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13547.261 E(kin)=5430.616 temperature=301.935 | | Etotal =-18977.877 grad(E)=26.828 E(BOND)=2211.758 E(ANGL)=1422.676 | | E(DIHE)=665.335 E(IMPR)=99.264 E(VDW )=1991.804 E(ELEC)=-26629.760 | | E(HARM)=1182.186 E(CDIH)=7.950 E(NCS )=0.000 E(NOE )=70.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.078 E(kin)=108.013 temperature=6.005 | | Etotal =134.701 grad(E)=0.876 E(BOND)=116.898 E(ANGL)=66.954 | | E(DIHE)=2.189 E(IMPR)=2.295 E(VDW )=16.740 E(ELEC)=103.439 | | E(HARM)=11.509 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=4.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13849.348 E(kin)=5273.956 temperature=293.225 | | Etotal =-19123.305 grad(E)=26.456 E(BOND)=2180.953 E(ANGL)=1399.277 | | E(DIHE)=658.060 E(IMPR)=98.301 E(VDW )=1989.799 E(ELEC)=-26675.591 | | E(HARM)=1146.314 E(CDIH)=9.529 E(NCS )=0.000 E(NOE )=70.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=776.080 E(kin)=308.154 temperature=17.133 | | Etotal =579.382 grad(E)=1.318 E(BOND)=154.005 E(ANGL)=109.814 | | E(DIHE)=7.479 E(IMPR)=7.726 E(VDW )=59.454 E(ELEC)=236.033 | | E(HARM)=223.019 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=4.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92667 -37.10429 -3.87589 velocity [A/ps] : 0.01372 -0.01193 -0.00421 ang. mom. [amu A/ps] : -47304.85081 -42998.83161 -76399.10119 kin. ener. [Kcal/mol] : 0.12560 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 400.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92667 -37.10429 -3.87589 velocity [A/ps] : -0.02755 0.04311 0.01047 ang. mom. [amu A/ps] : -54896.66004 -81610.20634 -24371.96603 kin. ener. [Kcal/mol] : 0.98317 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92667 -37.10429 -3.87589 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13369.060 E(kin)=7146.180 temperature=397.318 | | Etotal =-20515.240 grad(E)=24.537 E(BOND)=1992.268 E(ANGL)=1319.450 | | E(DIHE)=662.869 E(IMPR)=103.100 E(VDW )=1966.172 E(ELEC)=-26642.277 | | E(HARM)=0.000 E(CDIH)=12.108 E(NCS )=0.000 E(NOE )=71.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9380.128 E(kin)=7008.238 temperature=389.648 | | Etotal =-16388.366 grad(E)=32.055 E(BOND)=2916.659 E(ANGL)=1910.552 | | E(DIHE)=671.774 E(IMPR)=128.364 E(VDW )=1804.976 E(ELEC)=-25617.511 | | E(HARM)=1705.527 E(CDIH)=12.245 E(NCS )=0.000 E(NOE )=79.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11089.702 E(kin)=6540.258 temperature=363.629 | | Etotal =-17629.960 grad(E)=29.811 E(BOND)=2576.009 E(ANGL)=1742.177 | | E(DIHE)=670.332 E(IMPR)=110.928 E(VDW )=1897.693 E(ELEC)=-26100.237 | | E(HARM)=1384.360 E(CDIH)=11.607 E(NCS )=0.000 E(NOE )=77.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1315.886 E(kin)=304.571 temperature=16.934 | | Etotal =1163.636 grad(E)=1.804 E(BOND)=203.135 E(ANGL)=170.988 | | E(DIHE)=6.094 E(IMPR)=11.136 E(VDW )=118.042 E(ELEC)=422.105 | | E(HARM)=578.712 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=4.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9828.723 E(kin)=7172.509 temperature=398.781 | | Etotal =-17001.232 grad(E)=32.399 E(BOND)=2889.481 E(ANGL)=1958.740 | | E(DIHE)=672.995 E(IMPR)=117.433 E(VDW )=2093.185 E(ELEC)=-26293.113 | | E(HARM)=1469.956 E(CDIH)=13.541 E(NCS )=0.000 E(NOE )=76.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9478.988 E(kin)=7275.443 temperature=404.504 | | Etotal =-16754.431 grad(E)=31.701 E(BOND)=2841.357 E(ANGL)=1895.934 | | E(DIHE)=674.472 E(IMPR)=116.141 E(VDW )=1956.680 E(ELEC)=-25868.426 | | E(HARM)=1537.292 E(CDIH)=12.393 E(NCS )=0.000 E(NOE )=79.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=179.244 E(kin)=150.284 temperature=8.356 | | Etotal =265.788 grad(E)=1.006 E(BOND)=141.702 E(ANGL)=99.740 | | E(DIHE)=4.616 E(IMPR)=4.934 E(VDW )=76.510 E(ELEC)=233.056 | | E(HARM)=56.615 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=4.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10284.345 E(kin)=6907.850 temperature=384.067 | | Etotal =-17192.196 grad(E)=30.756 E(BOND)=2708.683 E(ANGL)=1819.056 | | E(DIHE)=672.402 E(IMPR)=113.535 E(VDW )=1927.187 E(ELEC)=-25984.332 | | E(HARM)=1460.826 E(CDIH)=12.000 E(NCS )=0.000 E(NOE )=78.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1237.111 E(kin)=439.088 temperature=24.413 | | Etotal =950.781 grad(E)=1.740 E(BOND)=219.713 E(ANGL)=159.696 | | E(DIHE)=5.789 E(IMPR)=8.998 E(VDW )=103.748 E(ELEC)=360.108 | | E(HARM)=418.214 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=4.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9641.471 E(kin)=7107.208 temperature=395.151 | | Etotal =-16748.679 grad(E)=31.676 E(BOND)=2749.485 E(ANGL)=1906.395 | | E(DIHE)=676.825 E(IMPR)=109.534 E(VDW )=1881.363 E(ELEC)=-25761.381 | | E(HARM)=1598.069 E(CDIH)=9.375 E(NCS )=0.000 E(NOE )=81.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9788.417 E(kin)=7159.049 temperature=398.033 | | Etotal =-16947.465 grad(E)=31.307 E(BOND)=2784.568 E(ANGL)=1858.065 | | E(DIHE)=673.625 E(IMPR)=113.125 E(VDW )=1989.390 E(ELEC)=-26000.815 | | E(HARM)=1541.374 E(CDIH)=14.076 E(NCS )=0.000 E(NOE )=79.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.561 E(kin)=115.438 temperature=6.418 | | Etotal =154.994 grad(E)=0.893 E(BOND)=141.553 E(ANGL)=83.479 | | E(DIHE)=2.926 E(IMPR)=4.776 E(VDW )=67.973 E(ELEC)=143.571 | | E(HARM)=45.477 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=3.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10119.036 E(kin)=6991.583 temperature=388.722 | | Etotal =-17110.619 grad(E)=30.940 E(BOND)=2733.978 E(ANGL)=1832.059 | | E(DIHE)=672.810 E(IMPR)=113.398 E(VDW )=1947.921 E(ELEC)=-25989.826 | | E(HARM)=1487.676 E(CDIH)=12.692 E(NCS )=0.000 E(NOE )=78.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1037.974 E(kin)=383.402 temperature=21.317 | | Etotal =789.920 grad(E)=1.533 E(BOND)=200.353 E(ANGL)=140.225 | | E(DIHE)=5.052 E(IMPR)=7.850 E(VDW )=97.856 E(ELEC)=305.587 | | E(HARM)=344.577 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=4.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9817.335 E(kin)=7545.999 temperature=419.547 | | Etotal =-17363.334 grad(E)=29.663 E(BOND)=2508.484 E(ANGL)=1763.645 | | E(DIHE)=670.385 E(IMPR)=116.825 E(VDW )=2006.377 E(ELEC)=-25943.156 | | E(HARM)=1424.432 E(CDIH)=11.526 E(NCS )=0.000 E(NOE )=78.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9679.833 E(kin)=7233.579 temperature=402.177 | | Etotal =-16913.412 grad(E)=31.360 E(BOND)=2778.081 E(ANGL)=1894.484 | | E(DIHE)=671.687 E(IMPR)=115.577 E(VDW )=1960.552 E(ELEC)=-25976.497 | | E(HARM)=1548.667 E(CDIH)=14.065 E(NCS )=0.000 E(NOE )=79.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.988 E(kin)=112.419 temperature=6.250 | | Etotal =146.684 grad(E)=0.879 E(BOND)=139.641 E(ANGL)=75.821 | | E(DIHE)=2.290 E(IMPR)=1.570 E(VDW )=41.405 E(ELEC)=143.517 | | E(HARM)=53.303 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=5.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10009.235 E(kin)=7052.082 temperature=392.086 | | Etotal =-17061.317 grad(E)=31.045 E(BOND)=2745.004 E(ANGL)=1847.665 | | E(DIHE)=672.529 E(IMPR)=113.943 E(VDW )=1951.079 E(ELEC)=-25986.494 | | E(HARM)=1502.924 E(CDIH)=13.035 E(NCS )=0.000 E(NOE )=78.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=919.495 E(kin)=352.686 temperature=19.609 | | Etotal =693.290 grad(E)=1.410 E(BOND)=188.004 E(ANGL)=130.058 | | E(DIHE)=4.549 E(IMPR)=6.908 E(VDW )=87.409 E(ELEC)=274.263 | | E(HARM)=300.762 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=4.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92656 -37.10839 -3.87809 velocity [A/ps] : -0.02016 -0.00001 0.01420 ang. mom. [amu A/ps] :-208184.07795-169043.40094-397123.60994 kin. ener. [Kcal/mol] : 0.21920 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 500.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92656 -37.10839 -3.87809 velocity [A/ps] : -0.00574 -0.01140 0.03041 ang. mom. [amu A/ps] : -12496.67010 -25240.69478 152654.63475 kin. ener. [Kcal/mol] : 0.39215 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92656 -37.10839 -3.87809 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9796.261 E(kin)=8991.504 temperature=499.915 | | Etotal =-18787.766 grad(E)=29.097 E(BOND)=2508.484 E(ANGL)=1763.645 | | E(DIHE)=670.385 E(IMPR)=116.825 E(VDW )=2006.377 E(ELEC)=-25943.156 | | E(HARM)=0.000 E(CDIH)=11.526 E(NCS )=0.000 E(NOE )=78.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5483.752 E(kin)=8762.678 temperature=487.193 | | Etotal =-14246.429 grad(E)=35.788 E(BOND)=3416.239 E(ANGL)=2350.704 | | E(DIHE)=687.510 E(IMPR)=135.293 E(VDW )=1748.453 E(ELEC)=-24863.846 | | E(HARM)=2178.838 E(CDIH)=16.415 E(NCS )=0.000 E(NOE )=83.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7412.173 E(kin)=8281.930 temperature=460.464 | | Etotal =-15694.103 grad(E)=33.495 E(BOND)=3089.761 E(ANGL)=2136.923 | | E(DIHE)=678.312 E(IMPR)=123.543 E(VDW )=1992.863 E(ELEC)=-25517.437 | | E(HARM)=1708.427 E(CDIH)=14.001 E(NCS )=0.000 E(NOE )=79.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1448.982 E(kin)=317.125 temperature=17.632 | | Etotal =1326.642 grad(E)=1.617 E(BOND)=222.274 E(ANGL)=170.475 | | E(DIHE)=9.073 E(IMPR)=10.444 E(VDW )=167.423 E(ELEC)=438.150 | | E(HARM)=734.682 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=3.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5754.022 E(kin)=8985.433 temperature=499.577 | | Etotal =-14739.455 grad(E)=35.679 E(BOND)=3435.399 E(ANGL)=2341.028 | | E(DIHE)=686.608 E(IMPR)=137.742 E(VDW )=1945.069 E(ELEC)=-25295.930 | | E(HARM)=1918.164 E(CDIH)=13.957 E(NCS )=0.000 E(NOE )=78.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5538.109 E(kin)=9044.447 temperature=502.859 | | Etotal =-14582.556 grad(E)=35.376 E(BOND)=3369.809 E(ANGL)=2320.987 | | E(DIHE)=690.531 E(IMPR)=135.015 E(VDW )=1909.149 E(ELEC)=-25028.645 | | E(HARM)=1916.332 E(CDIH)=17.158 E(NCS )=0.000 E(NOE )=87.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.043 E(kin)=104.136 temperature=5.790 | | Etotal =172.984 grad(E)=0.613 E(BOND)=136.600 E(ANGL)=73.945 | | E(DIHE)=6.757 E(IMPR)=2.676 E(VDW )=68.386 E(ELEC)=149.603 | | E(HARM)=92.004 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=5.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6475.141 E(kin)=8663.188 temperature=481.661 | | Etotal =-15138.330 grad(E)=34.436 E(BOND)=3229.785 E(ANGL)=2228.955 | | E(DIHE)=684.422 E(IMPR)=129.279 E(VDW )=1951.006 E(ELEC)=-25273.041 | | E(HARM)=1812.379 E(CDIH)=15.580 E(NCS )=0.000 E(NOE )=83.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1390.918 E(kin)=448.402 temperature=24.931 | | Etotal =1097.194 grad(E)=1.543 E(BOND)=231.602 E(ANGL)=160.420 | | E(DIHE)=10.066 E(IMPR)=9.541 E(VDW )=134.557 E(ELEC)=408.544 | | E(HARM)=533.776 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=5.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5812.570 E(kin)=8883.418 temperature=493.906 | | Etotal =-14695.989 grad(E)=35.177 E(BOND)=3249.022 E(ANGL)=2338.655 | | E(DIHE)=685.745 E(IMPR)=132.318 E(VDW )=1941.906 E(ELEC)=-25077.980 | | E(HARM)=1938.394 E(CDIH)=10.434 E(NCS )=0.000 E(NOE )=85.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5832.838 E(kin)=8998.021 temperature=500.277 | | Etotal =-14830.859 grad(E)=35.043 E(BOND)=3303.537 E(ANGL)=2281.569 | | E(DIHE)=687.529 E(IMPR)=124.713 E(VDW )=1934.553 E(ELEC)=-25197.786 | | E(HARM)=1937.256 E(CDIH)=13.865 E(NCS )=0.000 E(NOE )=83.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.496 E(kin)=94.287 temperature=5.242 | | Etotal =93.230 grad(E)=0.586 E(BOND)=135.223 E(ANGL)=78.077 | | E(DIHE)=2.342 E(IMPR)=4.459 E(VDW )=16.283 E(ELEC)=94.727 | | E(HARM)=23.222 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=5.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6261.040 E(kin)=8774.799 temperature=487.867 | | Etotal =-15035.839 grad(E)=34.638 E(BOND)=3254.369 E(ANGL)=2246.493 | | E(DIHE)=685.457 E(IMPR)=127.757 E(VDW )=1945.521 E(ELEC)=-25247.956 | | E(HARM)=1854.005 E(CDIH)=15.008 E(NCS )=0.000 E(NOE )=83.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1175.465 E(kin)=402.393 temperature=22.372 | | Etotal =909.100 grad(E)=1.335 E(BOND)=207.517 E(ANGL)=140.725 | | E(DIHE)=8.457 E(IMPR)=8.482 E(VDW )=110.539 E(ELEC)=339.885 | | E(HARM)=439.988 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=5.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5959.153 E(kin)=9334.327 temperature=518.975 | | Etotal =-15293.480 grad(E)=33.501 E(BOND)=3104.558 E(ANGL)=2137.828 | | E(DIHE)=687.593 E(IMPR)=123.509 E(VDW )=2000.127 E(ELEC)=-25248.074 | | E(HARM)=1802.514 E(CDIH)=18.664 E(NCS )=0.000 E(NOE )=79.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5795.781 E(kin)=9027.888 temperature=501.938 | | Etotal =-14823.669 grad(E)=35.001 E(BOND)=3303.074 E(ANGL)=2278.886 | | E(DIHE)=683.880 E(IMPR)=133.941 E(VDW )=1992.095 E(ELEC)=-25215.828 | | E(HARM)=1899.001 E(CDIH)=17.318 E(NCS )=0.000 E(NOE )=83.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.164 E(kin)=122.617 temperature=6.817 | | Etotal =154.353 grad(E)=0.724 E(BOND)=153.883 E(ANGL)=74.315 | | E(DIHE)=2.461 E(IMPR)=4.097 E(VDW )=20.364 E(ELEC)=127.274 | | E(HARM)=28.010 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=4.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6144.726 E(kin)=8838.071 temperature=491.384 | | Etotal =-14982.797 grad(E)=34.729 E(BOND)=3266.545 E(ANGL)=2254.591 | | E(DIHE)=685.063 E(IMPR)=129.303 E(VDW )=1957.165 E(ELEC)=-25239.924 | | E(HARM)=1865.254 E(CDIH)=15.586 E(NCS )=0.000 E(NOE )=83.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1038.148 E(kin)=370.417 temperature=20.595 | | Etotal =796.394 grad(E)=1.222 E(BOND)=196.627 E(ANGL)=128.180 | | E(DIHE)=7.458 E(IMPR)=8.082 E(VDW )=98.359 E(ELEC)=301.470 | | E(HARM)=381.796 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=5.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00971 0.00750 0.02411 ang. mom. [amu A/ps] :-140666.88301 45845.12134 37734.02231 kin. ener. [Kcal/mol] : 0.26377 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6034 SELRPN: 0 atoms have been selected out of 6034 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> nstep=$mdsteps.hot timest=0.004 {ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> !trajectory=1xxx_hot.dat nsavc=5 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00984 -0.02724 -0.00230 ang. mom. [amu A/ps] : 131225.50854 195007.81526 -63060.07304 kin. ener. [Kcal/mol] : 0.30441 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15112 exclusions, 5043 interactions(1-4) and 10069 GB exclusions NBONDS: found 804343 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6668.559 E(kin)=9052.250 temperature=503.292 | | Etotal =-15720.809 grad(E)=33.077 E(BOND)=3104.558 E(ANGL)=2137.828 | | E(DIHE)=2062.778 E(IMPR)=123.509 E(VDW )=2000.127 E(ELEC)=-25248.074 | | E(HARM)=0.000 E(CDIH)=18.664 E(NCS )=0.000 E(NOE )=79.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5432.789 E(kin)=8878.151 temperature=493.613 | | Etotal =-14310.941 grad(E)=34.640 E(BOND)=3218.565 E(ANGL)=2492.256 | | E(DIHE)=1868.611 E(IMPR)=153.717 E(VDW )=1519.669 E(ELEC)=-23681.793 | | E(HARM)=0.000 E(CDIH)=20.934 E(NCS )=0.000 E(NOE )=97.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6027.988 E(kin)=8837.574 temperature=491.357 | | Etotal =-14865.563 grad(E)=34.197 E(BOND)=3225.861 E(ANGL)=2394.733 | | E(DIHE)=1929.780 E(IMPR)=138.286 E(VDW )=1971.977 E(ELEC)=-24638.317 | | E(HARM)=0.000 E(CDIH)=18.346 E(NCS )=0.000 E(NOE )=93.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=431.446 E(kin)=125.932 temperature=7.002 | | Etotal =436.212 grad(E)=0.595 E(BOND)=134.320 E(ANGL)=119.023 | | E(DIHE)=50.284 E(IMPR)=6.882 E(VDW )=222.959 E(ELEC)=527.090 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=8.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4472.244 E(kin)=8971.605 temperature=498.809 | | Etotal =-13443.849 grad(E)=35.613 E(BOND)=3203.732 E(ANGL)=2688.445 | | E(DIHE)=1911.012 E(IMPR)=186.134 E(VDW )=856.502 E(ELEC)=-22406.256 | | E(HARM)=0.000 E(CDIH)=29.539 E(NCS )=0.000 E(NOE )=87.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4901.077 E(kin)=8879.677 temperature=493.698 | | Etotal =-13780.755 grad(E)=35.159 E(BOND)=3301.307 E(ANGL)=2608.801 | | E(DIHE)=1871.893 E(IMPR)=169.848 E(VDW )=1075.032 E(ELEC)=-22915.796 | | E(HARM)=0.000 E(CDIH)=19.325 E(NCS )=0.000 E(NOE )=88.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=289.018 E(kin)=103.115 temperature=5.733 | | Etotal =285.668 grad(E)=0.381 E(BOND)=118.072 E(ANGL)=57.077 | | E(DIHE)=19.066 E(IMPR)=8.066 E(VDW )=193.456 E(ELEC)=419.564 | | E(HARM)=0.000 E(CDIH)=5.828 E(NCS )=0.000 E(NOE )=8.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5464.533 E(kin)=8858.626 temperature=492.527 | | Etotal =-14323.159 grad(E)=34.678 E(BOND)=3263.584 E(ANGL)=2501.767 | | E(DIHE)=1900.837 E(IMPR)=154.067 E(VDW )=1523.505 E(ELEC)=-23777.057 | | E(HARM)=0.000 E(CDIH)=18.835 E(NCS )=0.000 E(NOE )=91.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=672.548 E(kin)=117.000 temperature=6.505 | | Etotal =655.855 grad(E)=0.693 E(BOND)=131.964 E(ANGL)=142.016 | | E(DIHE)=47.788 E(IMPR)=17.471 E(VDW )=494.667 E(ELEC)=984.225 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=8.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4104.484 E(kin)=8962.258 temperature=498.289 | | Etotal =-13066.742 grad(E)=36.023 E(BOND)=3278.391 E(ANGL)=2789.780 | | E(DIHE)=1918.710 E(IMPR)=186.759 E(VDW )=636.542 E(ELEC)=-21970.295 | | E(HARM)=0.000 E(CDIH)=12.311 E(NCS )=0.000 E(NOE )=81.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4278.226 E(kin)=8949.321 temperature=497.570 | | Etotal =-13227.547 grad(E)=35.658 E(BOND)=3346.568 E(ANGL)=2685.849 | | E(DIHE)=1921.100 E(IMPR)=189.299 E(VDW )=772.458 E(ELEC)=-22255.134 | | E(HARM)=0.000 E(CDIH)=19.009 E(NCS )=0.000 E(NOE )=93.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.084 E(kin)=82.005 temperature=4.559 | | Etotal =117.837 grad(E)=0.329 E(BOND)=108.027 E(ANGL)=67.996 | | E(DIHE)=7.192 E(IMPR)=5.942 E(VDW )=86.975 E(ELEC)=174.310 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=11.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5069.097 E(kin)=8888.858 temperature=494.208 | | Etotal =-13957.955 grad(E)=35.005 E(BOND)=3291.246 E(ANGL)=2563.127 | | E(DIHE)=1907.591 E(IMPR)=165.811 E(VDW )=1273.156 E(ELEC)=-23269.749 | | E(HARM)=0.000 E(CDIH)=18.893 E(NCS )=0.000 E(NOE )=91.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=785.725 E(kin)=114.871 temperature=6.387 | | Etotal =747.088 grad(E)=0.755 E(BOND)=130.499 E(ANGL)=150.057 | | E(DIHE)=40.385 E(IMPR)=22.161 E(VDW )=539.445 E(ELEC)=1081.965 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=9.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3892.327 E(kin)=8995.315 temperature=500.127 | | Etotal =-12887.642 grad(E)=35.897 E(BOND)=3314.555 E(ANGL)=2820.682 | | E(DIHE)=1899.106 E(IMPR)=192.213 E(VDW )=673.157 E(ELEC)=-21908.595 | | E(HARM)=0.000 E(CDIH)=20.407 E(NCS )=0.000 E(NOE )=100.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3956.435 E(kin)=8968.121 temperature=498.615 | | Etotal =-12924.556 grad(E)=35.897 E(BOND)=3382.521 E(ANGL)=2782.496 | | E(DIHE)=1898.239 E(IMPR)=192.232 E(VDW )=692.386 E(ELEC)=-21989.832 | | E(HARM)=0.000 E(CDIH)=20.721 E(NCS )=0.000 E(NOE )=96.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.877 E(kin)=89.194 temperature=4.959 | | Etotal =102.925 grad(E)=0.276 E(BOND)=114.809 E(ANGL)=44.041 | | E(DIHE)=12.030 E(IMPR)=4.004 E(VDW )=34.137 E(ELEC)=95.817 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=13.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4790.932 E(kin)=8908.674 temperature=495.310 | | Etotal =-13699.605 grad(E)=35.228 E(BOND)=3314.064 E(ANGL)=2617.970 | | E(DIHE)=1905.253 E(IMPR)=172.416 E(VDW )=1127.963 E(ELEC)=-22949.770 | | E(HARM)=0.000 E(CDIH)=19.350 E(NCS )=0.000 E(NOE )=93.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=834.737 E(kin)=114.296 temperature=6.355 | | Etotal =788.345 grad(E)=0.772 E(BOND)=132.777 E(ANGL)=162.468 | | E(DIHE)=35.718 E(IMPR)=22.433 E(VDW )=530.834 E(ELEC)=1089.698 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=10.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3855.574 E(kin)=8993.503 temperature=500.026 | | Etotal =-12849.077 grad(E)=35.689 E(BOND)=3363.302 E(ANGL)=2797.487 | | E(DIHE)=1903.891 E(IMPR)=169.994 E(VDW )=625.622 E(ELEC)=-21811.752 | | E(HARM)=0.000 E(CDIH)=14.421 E(NCS )=0.000 E(NOE )=87.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3859.194 E(kin)=8987.955 temperature=499.718 | | Etotal =-12847.149 grad(E)=35.928 E(BOND)=3388.293 E(ANGL)=2784.584 | | E(DIHE)=1908.781 E(IMPR)=185.737 E(VDW )=630.201 E(ELEC)=-21852.137 | | E(HARM)=0.000 E(CDIH)=19.074 E(NCS )=0.000 E(NOE )=88.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.480 E(kin)=68.074 temperature=3.785 | | Etotal =71.573 grad(E)=0.287 E(BOND)=91.387 E(ANGL)=46.523 | | E(DIHE)=12.110 E(IMPR)=5.570 E(VDW )=51.588 E(ELEC)=86.891 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=4.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4604.584 E(kin)=8924.530 temperature=496.191 | | Etotal =-13529.114 grad(E)=35.368 E(BOND)=3328.910 E(ANGL)=2651.293 | | E(DIHE)=1905.959 E(IMPR)=175.080 E(VDW )=1028.411 E(ELEC)=-22730.243 | | E(HARM)=0.000 E(CDIH)=19.295 E(NCS )=0.000 E(NOE )=92.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=834.615 E(kin)=111.280 temperature=6.187 | | Etotal =783.890 grad(E)=0.756 E(BOND)=129.057 E(ANGL)=161.218 | | E(DIHE)=32.434 E(IMPR)=20.909 E(VDW )=515.367 E(ELEC)=1069.688 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=10.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3812.414 E(kin)=8895.247 temperature=494.563 | | Etotal =-12707.661 grad(E)=36.142 E(BOND)=3518.555 E(ANGL)=2692.495 | | E(DIHE)=1867.418 E(IMPR)=185.823 E(VDW )=690.161 E(ELEC)=-21779.652 | | E(HARM)=0.000 E(CDIH)=23.615 E(NCS )=0.000 E(NOE )=93.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3771.034 E(kin)=8986.683 temperature=499.647 | | Etotal =-12757.717 grad(E)=35.963 E(BOND)=3386.318 E(ANGL)=2786.780 | | E(DIHE)=1898.895 E(IMPR)=179.019 E(VDW )=642.964 E(ELEC)=-21771.910 | | E(HARM)=0.000 E(CDIH)=22.790 E(NCS )=0.000 E(NOE )=97.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.537 E(kin)=70.168 temperature=3.901 | | Etotal =72.431 grad(E)=0.270 E(BOND)=114.043 E(ANGL)=60.212 | | E(DIHE)=19.468 E(IMPR)=7.338 E(VDW )=20.982 E(ELEC)=69.742 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=5.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4465.659 E(kin)=8934.889 temperature=496.767 | | Etotal =-13400.548 grad(E)=35.467 E(BOND)=3338.478 E(ANGL)=2673.874 | | E(DIHE)=1904.781 E(IMPR)=175.737 E(VDW )=964.170 E(ELEC)=-22570.521 | | E(HARM)=0.000 E(CDIH)=19.877 E(NCS )=0.000 E(NOE )=93.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=822.975 E(kin)=108.058 temperature=6.008 | | Etotal =771.745 grad(E)=0.733 E(BOND)=128.472 E(ANGL)=157.522 | | E(DIHE)=30.769 E(IMPR)=19.376 E(VDW )=491.979 E(ELEC)=1040.141 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=9.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3739.399 E(kin)=9022.941 temperature=501.663 | | Etotal =-12762.340 grad(E)=35.892 E(BOND)=3419.725 E(ANGL)=2712.948 | | E(DIHE)=1894.029 E(IMPR)=169.721 E(VDW )=643.197 E(ELEC)=-21707.435 | | E(HARM)=0.000 E(CDIH)=8.850 E(NCS )=0.000 E(NOE )=96.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3761.638 E(kin)=8987.063 temperature=499.668 | | Etotal =-12748.701 grad(E)=35.881 E(BOND)=3379.920 E(ANGL)=2742.681 | | E(DIHE)=1888.247 E(IMPR)=176.781 E(VDW )=638.837 E(ELEC)=-21691.997 | | E(HARM)=0.000 E(CDIH)=21.554 E(NCS )=0.000 E(NOE )=95.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.862 E(kin)=57.684 temperature=3.207 | | Etotal =58.804 grad(E)=0.184 E(BOND)=87.966 E(ANGL)=42.442 | | E(DIHE)=12.388 E(IMPR)=4.553 E(VDW )=42.253 E(ELEC)=86.241 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=6.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4365.085 E(kin)=8942.342 temperature=497.182 | | Etotal =-13307.427 grad(E)=35.526 E(BOND)=3344.398 E(ANGL)=2683.704 | | E(DIHE)=1902.419 E(IMPR)=175.886 E(VDW )=917.694 E(ELEC)=-22445.017 | | E(HARM)=0.000 E(CDIH)=20.117 E(NCS )=0.000 E(NOE )=93.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=800.839 E(kin)=104.005 temperature=5.783 | | Etotal =750.352 grad(E)=0.698 E(BOND)=124.350 E(ANGL)=148.679 | | E(DIHE)=29.443 E(IMPR)=18.025 E(VDW )=469.767 E(ELEC)=1011.388 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=9.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3719.481 E(kin)=9006.444 temperature=500.746 | | Etotal =-12725.925 grad(E)=36.063 E(BOND)=3450.571 E(ANGL)=2703.939 | | E(DIHE)=1863.920 E(IMPR)=190.984 E(VDW )=654.323 E(ELEC)=-21718.527 | | E(HARM)=0.000 E(CDIH)=19.554 E(NCS )=0.000 E(NOE )=109.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3709.403 E(kin)=8991.398 temperature=499.909 | | Etotal =-12700.801 grad(E)=35.929 E(BOND)=3381.567 E(ANGL)=2770.219 | | E(DIHE)=1890.109 E(IMPR)=180.130 E(VDW )=672.525 E(ELEC)=-21711.408 | | E(HARM)=0.000 E(CDIH)=19.356 E(NCS )=0.000 E(NOE )=96.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.459 E(kin)=51.163 temperature=2.845 | | Etotal =52.618 grad(E)=0.247 E(BOND)=80.153 E(ANGL)=50.251 | | E(DIHE)=13.673 E(IMPR)=9.237 E(VDW )=33.347 E(ELEC)=47.145 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=10.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4283.124 E(kin)=8948.474 temperature=497.523 | | Etotal =-13231.599 grad(E)=35.576 E(BOND)=3349.044 E(ANGL)=2694.518 | | E(DIHE)=1900.881 E(IMPR)=176.416 E(VDW )=887.048 E(ELEC)=-22353.316 | | E(HARM)=0.000 E(CDIH)=20.022 E(NCS )=0.000 E(NOE )=93.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=779.918 E(kin)=100.277 temperature=5.575 | | Etotal =730.237 grad(E)=0.672 E(BOND)=120.351 E(ANGL)=143.096 | | E(DIHE)=28.257 E(IMPR)=17.232 E(VDW )=447.000 E(ELEC)=976.824 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=9.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3670.737 E(kin)=9004.984 temperature=500.664 | | Etotal =-12675.721 grad(E)=35.583 E(BOND)=3387.508 E(ANGL)=2777.271 | | E(DIHE)=1880.233 E(IMPR)=192.814 E(VDW )=705.578 E(ELEC)=-21764.665 | | E(HARM)=0.000 E(CDIH)=25.120 E(NCS )=0.000 E(NOE )=120.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3697.570 E(kin)=8985.808 temperature=499.598 | | Etotal =-12683.378 grad(E)=35.878 E(BOND)=3358.359 E(ANGL)=2792.083 | | E(DIHE)=1877.701 E(IMPR)=181.681 E(VDW )=662.181 E(ELEC)=-21684.108 | | E(HARM)=0.000 E(CDIH)=22.241 E(NCS )=0.000 E(NOE )=106.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.283 E(kin)=62.508 temperature=3.475 | | Etotal =65.951 grad(E)=0.213 E(BOND)=84.334 E(ANGL)=39.076 | | E(DIHE)=6.126 E(IMPR)=7.117 E(VDW )=30.883 E(ELEC)=74.186 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=9.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4218.063 E(kin)=8952.622 temperature=497.753 | | Etotal =-13170.685 grad(E)=35.610 E(BOND)=3350.079 E(ANGL)=2705.359 | | E(DIHE)=1898.305 E(IMPR)=177.001 E(VDW )=862.062 E(ELEC)=-22278.960 | | E(HARM)=0.000 E(CDIH)=20.268 E(NCS )=0.000 E(NOE )=95.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=758.077 E(kin)=97.519 temperature=5.422 | | Etotal =710.044 grad(E)=0.644 E(BOND)=116.935 E(ANGL)=138.965 | | E(DIHE)=27.695 E(IMPR)=16.502 E(VDW )=427.444 E(ELEC)=944.990 | | E(HARM)=0.000 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=10.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3655.130 E(kin)=8983.808 temperature=499.487 | | Etotal =-12638.938 grad(E)=35.720 E(BOND)=3456.045 E(ANGL)=2795.795 | | E(DIHE)=1890.112 E(IMPR)=196.246 E(VDW )=626.049 E(ELEC)=-21728.598 | | E(HARM)=0.000 E(CDIH)=13.980 E(NCS )=0.000 E(NOE )=111.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3655.379 E(kin)=8990.797 temperature=499.876 | | Etotal =-12646.177 grad(E)=35.866 E(BOND)=3359.709 E(ANGL)=2792.808 | | E(DIHE)=1894.087 E(IMPR)=184.473 E(VDW )=653.526 E(ELEC)=-21654.390 | | E(HARM)=0.000 E(CDIH)=22.845 E(NCS )=0.000 E(NOE )=100.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.225 E(kin)=39.652 temperature=2.205 | | Etotal =43.012 grad(E)=0.114 E(BOND)=65.001 E(ANGL)=36.049 | | E(DIHE)=7.452 E(IMPR)=4.650 E(VDW )=36.725 E(ELEC)=75.754 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=8.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4161.794 E(kin)=8956.440 temperature=497.965 | | Etotal =-13118.234 grad(E)=35.636 E(BOND)=3351.042 E(ANGL)=2714.103 | | E(DIHE)=1897.883 E(IMPR)=177.749 E(VDW )=841.209 E(ELEC)=-22216.503 | | E(HARM)=0.000 E(CDIH)=20.526 E(NCS )=0.000 E(NOE )=95.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=738.760 E(kin)=94.060 temperature=5.230 | | Etotal =691.875 grad(E)=0.617 E(BOND)=112.859 E(ANGL)=134.901 | | E(DIHE)=26.409 E(IMPR)=15.883 E(VDW )=410.471 E(ELEC)=916.181 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=10.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3731.683 E(kin)=9024.917 temperature=501.773 | | Etotal =-12756.599 grad(E)=35.716 E(BOND)=3397.926 E(ANGL)=2666.212 | | E(DIHE)=1860.088 E(IMPR)=189.537 E(VDW )=631.237 E(ELEC)=-21634.939 | | E(HARM)=0.000 E(CDIH)=20.037 E(NCS )=0.000 E(NOE )=113.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3714.802 E(kin)=9005.039 temperature=500.668 | | Etotal =-12719.841 grad(E)=35.753 E(BOND)=3338.305 E(ANGL)=2758.807 | | E(DIHE)=1876.644 E(IMPR)=191.920 E(VDW )=653.065 E(ELEC)=-21657.110 | | E(HARM)=0.000 E(CDIH)=21.257 E(NCS )=0.000 E(NOE )=97.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.443 E(kin)=48.312 temperature=2.686 | | Etotal =47.259 grad(E)=0.160 E(BOND)=81.736 E(ANGL)=41.373 | | E(DIHE)=11.806 E(IMPR)=4.009 E(VDW )=25.748 E(ELEC)=61.013 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=8.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4121.159 E(kin)=8960.858 temperature=498.211 | | Etotal =-13082.017 grad(E)=35.646 E(BOND)=3349.884 E(ANGL)=2718.167 | | E(DIHE)=1895.952 E(IMPR)=179.037 E(VDW )=824.105 E(ELEC)=-22165.649 | | E(HARM)=0.000 E(CDIH)=20.593 E(NCS )=0.000 E(NOE )=95.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=716.057 E(kin)=91.926 temperature=5.111 | | Etotal =669.697 grad(E)=0.591 E(BOND)=110.454 E(ANGL)=129.864 | | E(DIHE)=26.153 E(IMPR)=15.728 E(VDW )=395.165 E(ELEC)=888.414 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=10.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3713.279 E(kin)=8958.812 temperature=498.097 | | Etotal =-12672.091 grad(E)=35.598 E(BOND)=3411.381 E(ANGL)=2742.848 | | E(DIHE)=1863.704 E(IMPR)=206.271 E(VDW )=684.066 E(ELEC)=-21698.888 | | E(HARM)=0.000 E(CDIH)=21.690 E(NCS )=0.000 E(NOE )=96.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3687.575 E(kin)=8987.993 temperature=499.720 | | Etotal =-12675.568 grad(E)=35.841 E(BOND)=3358.043 E(ANGL)=2741.032 | | E(DIHE)=1852.243 E(IMPR)=198.448 E(VDW )=713.789 E(ELEC)=-21658.328 | | E(HARM)=0.000 E(CDIH)=19.529 E(NCS )=0.000 E(NOE )=99.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.934 E(kin)=51.198 temperature=2.847 | | Etotal =54.981 grad(E)=0.191 E(BOND)=82.606 E(ANGL)=40.627 | | E(DIHE)=9.111 E(IMPR)=6.653 E(VDW )=36.039 E(ELEC)=63.501 | | E(HARM)=0.000 E(CDIH)=5.182 E(NCS )=0.000 E(NOE )=5.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4085.027 E(kin)=8963.119 temperature=498.337 | | Etotal =-13048.146 grad(E)=35.662 E(BOND)=3350.564 E(ANGL)=2720.073 | | E(DIHE)=1892.310 E(IMPR)=180.655 E(VDW )=814.912 E(ELEC)=-22123.372 | | E(HARM)=0.000 E(CDIH)=20.504 E(NCS )=0.000 E(NOE )=96.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=696.040 E(kin)=89.559 temperature=4.979 | | Etotal =651.146 grad(E)=0.571 E(BOND)=108.430 E(ANGL)=125.047 | | E(DIHE)=27.926 E(IMPR)=16.101 E(VDW )=379.710 E(ELEC)=862.266 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=10.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3717.913 E(kin)=8987.222 temperature=499.677 | | Etotal =-12705.135 grad(E)=35.902 E(BOND)=3450.373 E(ANGL)=2711.456 | | E(DIHE)=1865.472 E(IMPR)=188.861 E(VDW )=678.006 E(ELEC)=-21719.499 | | E(HARM)=0.000 E(CDIH)=20.072 E(NCS )=0.000 E(NOE )=100.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3696.184 E(kin)=8995.044 temperature=500.112 | | Etotal =-12691.229 grad(E)=35.842 E(BOND)=3350.196 E(ANGL)=2758.206 | | E(DIHE)=1850.755 E(IMPR)=193.196 E(VDW )=673.271 E(ELEC)=-21642.484 | | E(HARM)=0.000 E(CDIH)=19.815 E(NCS )=0.000 E(NOE )=105.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.209 E(kin)=42.524 temperature=2.364 | | Etotal =47.295 grad(E)=0.204 E(BOND)=78.354 E(ANGL)=45.300 | | E(DIHE)=14.490 E(IMPR)=3.874 E(VDW )=13.405 E(ELEC)=59.388 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=9.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4055.116 E(kin)=8965.575 temperature=498.473 | | Etotal =-13020.691 grad(E)=35.676 E(BOND)=3350.536 E(ANGL)=2723.006 | | E(DIHE)=1889.113 E(IMPR)=181.619 E(VDW )=804.016 E(ELEC)=-22086.381 | | E(HARM)=0.000 E(CDIH)=20.451 E(NCS )=0.000 E(NOE )=96.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=676.746 E(kin)=87.266 temperature=4.852 | | Etotal =632.925 grad(E)=0.554 E(BOND)=106.419 E(ANGL)=121.223 | | E(DIHE)=29.302 E(IMPR)=15.863 E(VDW )=366.780 E(ELEC)=838.452 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=10.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3572.949 E(kin)=9111.275 temperature=506.574 | | Etotal =-12684.224 grad(E)=35.723 E(BOND)=3382.429 E(ANGL)=2712.925 | | E(DIHE)=1870.004 E(IMPR)=175.680 E(VDW )=660.816 E(ELEC)=-21588.957 | | E(HARM)=0.000 E(CDIH)=19.906 E(NCS )=0.000 E(NOE )=82.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3640.192 E(kin)=8977.221 temperature=499.121 | | Etotal =-12617.413 grad(E)=35.911 E(BOND)=3355.615 E(ANGL)=2760.671 | | E(DIHE)=1850.693 E(IMPR)=188.390 E(VDW )=685.563 E(ELEC)=-21579.014 | | E(HARM)=0.000 E(CDIH)=20.421 E(NCS )=0.000 E(NOE )=100.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.548 E(kin)=44.194 temperature=2.457 | | Etotal =62.731 grad(E)=0.208 E(BOND)=83.634 E(ANGL)=53.667 | | E(DIHE)=10.613 E(IMPR)=5.265 E(VDW )=15.444 E(ELEC)=60.686 | | E(HARM)=0.000 E(CDIH)=6.356 E(NCS )=0.000 E(NOE )=15.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-4025.478 E(kin)=8966.407 temperature=498.520 | | Etotal =-12991.885 grad(E)=35.693 E(BOND)=3350.899 E(ANGL)=2725.696 | | E(DIHE)=1886.369 E(IMPR)=182.103 E(VDW )=795.555 E(ELEC)=-22050.140 | | E(HARM)=0.000 E(CDIH)=20.449 E(NCS )=0.000 E(NOE )=97.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=660.970 E(kin)=84.970 temperature=4.724 | | Etotal =618.909 grad(E)=0.540 E(BOND)=104.964 E(ANGL)=118.090 | | E(DIHE)=30.054 E(IMPR)=15.449 E(VDW )=354.776 E(ELEC)=818.611 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=10.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3696.860 E(kin)=9097.169 temperature=505.790 | | Etotal =-12794.029 grad(E)=35.445 E(BOND)=3319.746 E(ANGL)=2700.044 | | E(DIHE)=1839.116 E(IMPR)=214.084 E(VDW )=619.403 E(ELEC)=-21604.735 | | E(HARM)=0.000 E(CDIH)=16.946 E(NCS )=0.000 E(NOE )=101.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3624.301 E(kin)=9007.437 temperature=500.801 | | Etotal =-12631.738 grad(E)=35.851 E(BOND)=3342.819 E(ANGL)=2759.442 | | E(DIHE)=1860.977 E(IMPR)=190.442 E(VDW )=664.893 E(ELEC)=-21563.870 | | E(HARM)=0.000 E(CDIH)=18.598 E(NCS )=0.000 E(NOE )=94.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.600 E(kin)=73.543 temperature=4.089 | | Etotal =87.135 grad(E)=0.188 E(BOND)=74.415 E(ANGL)=46.432 | | E(DIHE)=16.060 E(IMPR)=8.207 E(VDW )=51.287 E(ELEC)=56.202 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=7.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3998.733 E(kin)=8969.142 temperature=498.672 | | Etotal =-12967.876 grad(E)=35.704 E(BOND)=3350.360 E(ANGL)=2727.946 | | E(DIHE)=1884.676 E(IMPR)=182.659 E(VDW )=786.845 E(ELEC)=-22017.722 | | E(HARM)=0.000 E(CDIH)=20.325 E(NCS )=0.000 E(NOE )=97.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=646.505 E(kin)=84.876 temperature=4.719 | | Etotal =605.052 grad(E)=0.525 E(BOND)=103.228 E(ANGL)=115.022 | | E(DIHE)=30.006 E(IMPR)=15.218 E(VDW )=344.547 E(ELEC)=800.233 | | E(HARM)=0.000 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=10.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3731.496 E(kin)=8974.606 temperature=498.976 | | Etotal =-12706.102 grad(E)=35.826 E(BOND)=3367.988 E(ANGL)=2750.423 | | E(DIHE)=1834.694 E(IMPR)=207.344 E(VDW )=799.927 E(ELEC)=-21781.388 | | E(HARM)=0.000 E(CDIH)=24.715 E(NCS )=0.000 E(NOE )=90.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3708.271 E(kin)=8996.155 temperature=500.174 | | Etotal =-12704.426 grad(E)=35.765 E(BOND)=3326.216 E(ANGL)=2758.701 | | E(DIHE)=1846.147 E(IMPR)=206.517 E(VDW )=752.895 E(ELEC)=-21719.778 | | E(HARM)=0.000 E(CDIH)=23.402 E(NCS )=0.000 E(NOE )=101.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.811 E(kin)=46.035 temperature=2.559 | | Etotal =46.801 grad(E)=0.197 E(BOND)=63.919 E(ANGL)=36.703 | | E(DIHE)=9.056 E(IMPR)=8.092 E(VDW )=51.932 E(ELEC)=77.332 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=9.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3980.579 E(kin)=8970.831 temperature=498.766 | | Etotal =-12951.410 grad(E)=35.707 E(BOND)=3348.851 E(ANGL)=2729.868 | | E(DIHE)=1882.268 E(IMPR)=184.150 E(VDW )=784.723 E(ELEC)=-21999.101 | | E(HARM)=0.000 E(CDIH)=20.518 E(NCS )=0.000 E(NOE )=97.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=629.926 E(kin)=83.240 temperature=4.628 | | Etotal =589.416 grad(E)=0.511 E(BOND)=101.388 E(ANGL)=111.995 | | E(DIHE)=30.597 E(IMPR)=15.955 E(VDW )=333.960 E(ELEC)=778.412 | | E(HARM)=0.000 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=10.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3710.245 E(kin)=8933.890 temperature=496.712 | | Etotal =-12644.135 grad(E)=36.319 E(BOND)=3290.771 E(ANGL)=2824.378 | | E(DIHE)=1864.952 E(IMPR)=205.433 E(VDW )=720.462 E(ELEC)=-21657.999 | | E(HARM)=0.000 E(CDIH)=15.374 E(NCS )=0.000 E(NOE )=92.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3701.997 E(kin)=8991.234 temperature=499.900 | | Etotal =-12693.231 grad(E)=35.803 E(BOND)=3330.973 E(ANGL)=2739.473 | | E(DIHE)=1858.270 E(IMPR)=195.819 E(VDW )=744.573 E(ELEC)=-21686.872 | | E(HARM)=0.000 E(CDIH)=21.674 E(NCS )=0.000 E(NOE )=102.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.524 E(kin)=47.934 temperature=2.665 | | Etotal =50.408 grad(E)=0.332 E(BOND)=70.176 E(ANGL)=59.816 | | E(DIHE)=16.517 E(IMPR)=7.168 E(VDW )=41.886 E(ELEC)=71.948 | | E(HARM)=0.000 E(CDIH)=6.608 E(NCS )=0.000 E(NOE )=8.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3964.192 E(kin)=8972.031 temperature=498.832 | | Etotal =-12936.223 grad(E)=35.713 E(BOND)=3347.799 E(ANGL)=2730.433 | | E(DIHE)=1880.856 E(IMPR)=184.836 E(VDW )=782.361 E(ELEC)=-21980.734 | | E(HARM)=0.000 E(CDIH)=20.586 E(NCS )=0.000 E(NOE )=97.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=614.635 E(kin)=81.728 temperature=4.544 | | Etotal =575.165 grad(E)=0.503 E(BOND)=99.912 E(ANGL)=109.639 | | E(DIHE)=30.480 E(IMPR)=15.816 E(VDW )=324.286 E(ELEC)=758.936 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=10.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3751.483 E(kin)=8949.547 temperature=497.582 | | Etotal =-12701.030 grad(E)=36.103 E(BOND)=3233.850 E(ANGL)=2795.478 | | E(DIHE)=1841.871 E(IMPR)=206.319 E(VDW )=752.720 E(ELEC)=-21641.179 | | E(HARM)=0.000 E(CDIH)=15.391 E(NCS )=0.000 E(NOE )=94.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3752.000 E(kin)=8998.812 temperature=500.321 | | Etotal =-12750.812 grad(E)=35.714 E(BOND)=3332.422 E(ANGL)=2734.894 | | E(DIHE)=1848.243 E(IMPR)=198.143 E(VDW )=762.400 E(ELEC)=-21739.516 | | E(HARM)=0.000 E(CDIH)=21.698 E(NCS )=0.000 E(NOE )=90.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.179 E(kin)=52.199 temperature=2.902 | | Etotal =55.229 grad(E)=0.395 E(BOND)=63.856 E(ANGL)=51.514 | | E(DIHE)=17.025 E(IMPR)=10.235 E(VDW )=8.011 E(ELEC)=48.314 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=7.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3952.404 E(kin)=8973.519 temperature=498.915 | | Etotal =-12925.922 grad(E)=35.713 E(BOND)=3346.945 E(ANGL)=2730.681 | | E(DIHE)=1879.045 E(IMPR)=185.576 E(VDW )=781.252 E(ELEC)=-21967.333 | | E(HARM)=0.000 E(CDIH)=20.648 E(NCS )=0.000 E(NOE )=97.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=599.304 E(kin)=80.607 temperature=4.482 | | Etotal =560.723 grad(E)=0.498 E(BOND)=98.319 E(ANGL)=107.244 | | E(DIHE)=30.811 E(IMPR)=15.854 E(VDW )=315.188 E(ELEC)=739.708 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=10.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3801.740 E(kin)=9049.437 temperature=503.136 | | Etotal =-12851.178 grad(E)=35.715 E(BOND)=3249.768 E(ANGL)=2715.513 | | E(DIHE)=1844.063 E(IMPR)=211.109 E(VDW )=753.937 E(ELEC)=-21736.371 | | E(HARM)=0.000 E(CDIH)=21.125 E(NCS )=0.000 E(NOE )=89.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3737.766 E(kin)=9001.115 temperature=500.449 | | Etotal =-12738.881 grad(E)=35.728 E(BOND)=3340.753 E(ANGL)=2715.769 | | E(DIHE)=1835.072 E(IMPR)=204.544 E(VDW )=747.294 E(ELEC)=-21702.347 | | E(HARM)=0.000 E(CDIH)=23.067 E(NCS )=0.000 E(NOE )=96.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.438 E(kin)=71.984 temperature=4.002 | | Etotal =81.570 grad(E)=0.372 E(BOND)=74.969 E(ANGL)=63.612 | | E(DIHE)=8.477 E(IMPR)=4.636 E(VDW )=20.159 E(ELEC)=68.837 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=6.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3941.107 E(kin)=8974.971 temperature=498.996 | | Etotal =-12916.078 grad(E)=35.714 E(BOND)=3346.619 E(ANGL)=2729.896 | | E(DIHE)=1876.730 E(IMPR)=186.574 E(VDW )=779.465 E(ELEC)=-21953.387 | | E(HARM)=0.000 E(CDIH)=20.775 E(NCS )=0.000 E(NOE )=97.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=585.342 E(kin)=80.412 temperature=4.471 | | Etotal =547.683 grad(E)=0.492 E(BOND)=97.240 E(ANGL)=105.451 | | E(DIHE)=31.616 E(IMPR)=16.037 E(VDW )=306.910 E(ELEC)=722.578 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=10.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3708.983 E(kin)=9025.263 temperature=501.792 | | Etotal =-12734.246 grad(E)=35.517 E(BOND)=3197.312 E(ANGL)=2763.031 | | E(DIHE)=1855.428 E(IMPR)=203.502 E(VDW )=661.464 E(ELEC)=-21535.547 | | E(HARM)=0.000 E(CDIH)=15.251 E(NCS )=0.000 E(NOE )=105.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3821.917 E(kin)=8979.877 temperature=499.269 | | Etotal =-12801.794 grad(E)=35.645 E(BOND)=3311.984 E(ANGL)=2683.167 | | E(DIHE)=1844.381 E(IMPR)=208.878 E(VDW )=701.127 E(ELEC)=-21657.746 | | E(HARM)=0.000 E(CDIH)=18.459 E(NCS )=0.000 E(NOE )=87.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.274 E(kin)=56.387 temperature=3.135 | | Etotal =89.176 grad(E)=0.272 E(BOND)=58.324 E(ANGL)=44.945 | | E(DIHE)=13.545 E(IMPR)=5.943 E(VDW )=25.878 E(ELEC)=77.763 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=9.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3935.148 E(kin)=8975.216 temperature=499.009 | | Etotal =-12910.364 grad(E)=35.710 E(BOND)=3344.888 E(ANGL)=2727.560 | | E(DIHE)=1875.113 E(IMPR)=187.689 E(VDW )=775.548 E(ELEC)=-21938.605 | | E(HARM)=0.000 E(CDIH)=20.659 E(NCS )=0.000 E(NOE )=96.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=571.276 E(kin)=79.391 temperature=4.414 | | Etotal =534.768 grad(E)=0.484 E(BOND)=95.968 E(ANGL)=103.773 | | E(DIHE)=31.757 E(IMPR)=16.423 E(VDW )=299.681 E(ELEC)=707.437 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=10.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3668.323 E(kin)=8959.079 temperature=498.112 | | Etotal =-12627.403 grad(E)=35.942 E(BOND)=3270.825 E(ANGL)=2725.842 | | E(DIHE)=1902.028 E(IMPR)=191.309 E(VDW )=578.785 E(ELEC)=-21393.398 | | E(HARM)=0.000 E(CDIH)=13.032 E(NCS )=0.000 E(NOE )=84.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3657.398 E(kin)=8986.759 temperature=499.651 | | Etotal =-12644.157 grad(E)=35.903 E(BOND)=3356.283 E(ANGL)=2695.772 | | E(DIHE)=1869.366 E(IMPR)=199.207 E(VDW )=617.910 E(ELEC)=-21493.731 | | E(HARM)=0.000 E(CDIH)=18.524 E(NCS )=0.000 E(NOE )=92.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.361 E(kin)=52.059 temperature=2.894 | | Etotal =50.434 grad(E)=0.192 E(BOND)=72.134 E(ANGL)=49.094 | | E(DIHE)=14.245 E(IMPR)=4.716 E(VDW )=28.151 E(ELEC)=51.646 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=9.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3921.921 E(kin)=8975.766 temperature=499.040 | | Etotal =-12897.687 grad(E)=35.720 E(BOND)=3345.430 E(ANGL)=2726.046 | | E(DIHE)=1874.839 E(IMPR)=188.238 E(VDW )=768.041 E(ELEC)=-21917.420 | | E(HARM)=0.000 E(CDIH)=20.557 E(NCS )=0.000 E(NOE )=96.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=560.661 E(kin)=78.345 temperature=4.356 | | Etotal =525.065 grad(E)=0.476 E(BOND)=95.000 E(ANGL)=102.061 | | E(DIHE)=31.171 E(IMPR)=16.247 E(VDW )=294.444 E(ELEC)=696.949 | | E(HARM)=0.000 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=10.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3635.257 E(kin)=9022.465 temperature=501.636 | | Etotal =-12657.722 grad(E)=36.179 E(BOND)=3262.828 E(ANGL)=2697.183 | | E(DIHE)=1870.381 E(IMPR)=200.166 E(VDW )=701.434 E(ELEC)=-21504.406 | | E(HARM)=0.000 E(CDIH)=26.799 E(NCS )=0.000 E(NOE )=87.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3614.444 E(kin)=8992.308 temperature=499.960 | | Etotal =-12606.751 grad(E)=35.932 E(BOND)=3333.617 E(ANGL)=2716.732 | | E(DIHE)=1873.599 E(IMPR)=191.499 E(VDW )=600.968 E(ELEC)=-21439.238 | | E(HARM)=0.000 E(CDIH)=18.647 E(NCS )=0.000 E(NOE )=97.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.118 E(kin)=43.202 temperature=2.402 | | Etotal =47.194 grad(E)=0.213 E(BOND)=73.083 E(ANGL)=64.560 | | E(DIHE)=9.137 E(IMPR)=6.430 E(VDW )=43.029 E(ELEC)=50.559 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=7.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3907.945 E(kin)=8976.518 temperature=499.082 | | Etotal =-12884.463 grad(E)=35.729 E(BOND)=3344.893 E(ANGL)=2725.623 | | E(DIHE)=1874.783 E(IMPR)=188.386 E(VDW )=760.447 E(ELEC)=-21895.685 | | E(HARM)=0.000 E(CDIH)=20.471 E(NCS )=0.000 E(NOE )=96.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=551.528 E(kin)=77.173 temperature=4.291 | | Etotal =516.658 grad(E)=0.469 E(BOND)=94.147 E(ANGL)=100.679 | | E(DIHE)=30.517 E(IMPR)=15.947 E(VDW )=289.916 E(ELEC)=688.256 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=10.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3646.809 E(kin)=9034.879 temperature=502.327 | | Etotal =-12681.688 grad(E)=35.518 E(BOND)=3281.089 E(ANGL)=2729.860 | | E(DIHE)=1848.710 E(IMPR)=205.873 E(VDW )=771.800 E(ELEC)=-21615.336 | | E(HARM)=0.000 E(CDIH)=11.143 E(NCS )=0.000 E(NOE )=85.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3627.616 E(kin)=8992.944 temperature=499.995 | | Etotal =-12620.560 grad(E)=35.889 E(BOND)=3336.830 E(ANGL)=2728.034 | | E(DIHE)=1858.440 E(IMPR)=205.180 E(VDW )=741.868 E(ELEC)=-21609.184 | | E(HARM)=0.000 E(CDIH)=21.592 E(NCS )=0.000 E(NOE )=96.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.038 E(kin)=38.947 temperature=2.165 | | Etotal =44.485 grad(E)=0.239 E(BOND)=61.911 E(ANGL)=32.956 | | E(DIHE)=10.574 E(IMPR)=12.292 E(VDW )=20.097 E(ELEC)=41.884 | | E(HARM)=0.000 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=4.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3895.757 E(kin)=8977.232 temperature=499.121 | | Etotal =-12872.989 grad(E)=35.736 E(BOND)=3344.543 E(ANGL)=2725.728 | | E(DIHE)=1874.072 E(IMPR)=189.116 E(VDW )=759.639 E(ELEC)=-21883.228 | | E(HARM)=0.000 E(CDIH)=20.519 E(NCS )=0.000 E(NOE )=96.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=542.447 E(kin)=75.986 temperature=4.225 | | Etotal =508.245 grad(E)=0.462 E(BOND)=92.992 E(ANGL)=98.707 | | E(DIHE)=30.113 E(IMPR)=16.172 E(VDW )=283.600 E(ELEC)=675.715 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=10.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3596.225 E(kin)=9002.239 temperature=500.512 | | Etotal =-12598.464 grad(E)=35.668 E(BOND)=3346.818 E(ANGL)=2680.733 | | E(DIHE)=1843.334 E(IMPR)=200.887 E(VDW )=752.378 E(ELEC)=-21534.329 | | E(HARM)=0.000 E(CDIH)=17.169 E(NCS )=0.000 E(NOE )=94.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3649.586 E(kin)=8985.963 temperature=499.607 | | Etotal =-12635.549 grad(E)=35.814 E(BOND)=3347.865 E(ANGL)=2729.645 | | E(DIHE)=1839.436 E(IMPR)=206.347 E(VDW )=764.846 E(ELEC)=-21639.533 | | E(HARM)=0.000 E(CDIH)=17.974 E(NCS )=0.000 E(NOE )=97.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.720 E(kin)=52.413 temperature=2.914 | | Etotal =61.561 grad(E)=0.243 E(BOND)=60.124 E(ANGL)=57.647 | | E(DIHE)=7.215 E(IMPR)=7.949 E(VDW )=33.558 E(ELEC)=68.319 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=5.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3885.500 E(kin)=8977.596 temperature=499.142 | | Etotal =-12863.096 grad(E)=35.740 E(BOND)=3344.681 E(ANGL)=2725.891 | | E(DIHE)=1872.629 E(IMPR)=189.834 E(VDW )=759.856 E(ELEC)=-21873.074 | | E(HARM)=0.000 E(CDIH)=20.413 E(NCS )=0.000 E(NOE )=96.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=533.339 E(kin)=75.172 temperature=4.179 | | Etotal =499.959 grad(E)=0.456 E(BOND)=91.860 E(ANGL)=97.346 | | E(DIHE)=30.316 E(IMPR)=16.283 E(VDW )=277.715 E(ELEC)=663.425 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=10.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3558.224 E(kin)=8976.059 temperature=499.056 | | Etotal =-12534.283 grad(E)=35.642 E(BOND)=3344.289 E(ANGL)=2668.369 | | E(DIHE)=1844.574 E(IMPR)=212.660 E(VDW )=805.619 E(ELEC)=-21518.021 | | E(HARM)=0.000 E(CDIH)=21.263 E(NCS )=0.000 E(NOE )=86.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3638.948 E(kin)=8987.895 temperature=499.714 | | Etotal =-12626.844 grad(E)=35.789 E(BOND)=3338.644 E(ANGL)=2703.113 | | E(DIHE)=1844.795 E(IMPR)=197.570 E(VDW )=747.566 E(ELEC)=-21570.724 | | E(HARM)=0.000 E(CDIH)=17.635 E(NCS )=0.000 E(NOE )=94.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.653 E(kin)=61.165 temperature=3.401 | | Etotal =76.814 grad(E)=0.321 E(BOND)=64.700 E(ANGL)=56.767 | | E(DIHE)=9.977 E(IMPR)=10.013 E(VDW )=30.654 E(ELEC)=44.804 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=5.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3875.638 E(kin)=8978.008 temperature=499.165 | | Etotal =-12853.646 grad(E)=35.742 E(BOND)=3344.440 E(ANGL)=2724.980 | | E(DIHE)=1871.516 E(IMPR)=190.143 E(VDW )=759.365 E(ELEC)=-21860.980 | | E(HARM)=0.000 E(CDIH)=20.302 E(NCS )=0.000 E(NOE )=96.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=524.861 E(kin)=74.689 temperature=4.153 | | Etotal =492.280 grad(E)=0.451 E(BOND)=90.938 E(ANGL)=96.156 | | E(DIHE)=30.266 E(IMPR)=16.150 E(VDW )=272.184 E(ELEC)=652.777 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=9.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3523.074 E(kin)=9036.079 temperature=502.393 | | Etotal =-12559.153 grad(E)=35.639 E(BOND)=3301.411 E(ANGL)=2742.296 | | E(DIHE)=1870.887 E(IMPR)=199.084 E(VDW )=641.166 E(ELEC)=-21419.796 | | E(HARM)=0.000 E(CDIH)=16.383 E(NCS )=0.000 E(NOE )=89.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3525.431 E(kin)=8989.872 temperature=499.824 | | Etotal =-12515.303 grad(E)=35.952 E(BOND)=3361.822 E(ANGL)=2727.353 | | E(DIHE)=1869.102 E(IMPR)=206.094 E(VDW )=686.946 E(ELEC)=-21484.647 | | E(HARM)=0.000 E(CDIH)=21.792 E(NCS )=0.000 E(NOE )=96.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.354 E(kin)=69.294 temperature=3.853 | | Etotal =72.840 grad(E)=0.304 E(BOND)=67.694 E(ANGL)=53.680 | | E(DIHE)=14.895 E(IMPR)=6.998 E(VDW )=53.425 E(ELEC)=79.401 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=6.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3862.168 E(kin)=8978.464 temperature=499.190 | | Etotal =-12840.632 grad(E)=35.750 E(BOND)=3345.108 E(ANGL)=2725.071 | | E(DIHE)=1871.423 E(IMPR)=190.757 E(VDW )=756.579 E(ELEC)=-21846.506 | | E(HARM)=0.000 E(CDIH)=20.359 E(NCS )=0.000 E(NOE )=96.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=519.100 E(kin)=74.524 temperature=4.143 | | Etotal =487.295 grad(E)=0.448 E(BOND)=90.216 E(ANGL)=94.875 | | E(DIHE)=29.826 E(IMPR)=16.189 E(VDW )=267.467 E(ELEC)=644.367 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=9.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3540.701 E(kin)=9013.418 temperature=501.133 | | Etotal =-12554.119 grad(E)=36.025 E(BOND)=3312.632 E(ANGL)=2739.090 | | E(DIHE)=1879.765 E(IMPR)=183.957 E(VDW )=644.795 E(ELEC)=-21440.577 | | E(HARM)=0.000 E(CDIH)=16.528 E(NCS )=0.000 E(NOE )=109.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3565.460 E(kin)=8996.915 temperature=500.216 | | Etotal =-12562.376 grad(E)=35.878 E(BOND)=3343.924 E(ANGL)=2701.696 | | E(DIHE)=1866.218 E(IMPR)=191.257 E(VDW )=621.971 E(ELEC)=-21404.996 | | E(HARM)=0.000 E(CDIH)=18.695 E(NCS )=0.000 E(NOE )=98.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.563 E(kin)=70.190 temperature=3.902 | | Etotal =76.227 grad(E)=0.392 E(BOND)=62.382 E(ANGL)=62.443 | | E(DIHE)=12.700 E(IMPR)=3.962 E(VDW )=26.738 E(ELEC)=35.763 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=6.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3851.179 E(kin)=8979.148 temperature=499.228 | | Etotal =-12830.327 grad(E)=35.754 E(BOND)=3345.064 E(ANGL)=2724.205 | | E(DIHE)=1871.230 E(IMPR)=190.775 E(VDW )=751.594 E(ELEC)=-21830.154 | | E(HARM)=0.000 E(CDIH)=20.298 E(NCS )=0.000 E(NOE )=96.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=512.520 E(kin)=74.449 temperature=4.139 | | Etotal =481.288 grad(E)=0.447 E(BOND)=89.341 E(ANGL)=93.978 | | E(DIHE)=29.386 E(IMPR)=15.905 E(VDW )=263.745 E(ELEC)=637.832 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=9.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3658.181 E(kin)=8982.411 temperature=499.409 | | Etotal =-12640.592 grad(E)=36.001 E(BOND)=3327.644 E(ANGL)=2686.280 | | E(DIHE)=1873.107 E(IMPR)=198.177 E(VDW )=655.999 E(ELEC)=-21493.312 | | E(HARM)=0.000 E(CDIH)=28.914 E(NCS )=0.000 E(NOE )=82.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3591.084 E(kin)=9006.930 temperature=500.773 | | Etotal =-12598.015 grad(E)=35.812 E(BOND)=3340.568 E(ANGL)=2692.257 | | E(DIHE)=1873.541 E(IMPR)=196.967 E(VDW )=671.008 E(ELEC)=-21492.738 | | E(HARM)=0.000 E(CDIH)=19.658 E(NCS )=0.000 E(NOE )=100.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.612 E(kin)=60.702 temperature=3.375 | | Etotal =77.569 grad(E)=0.371 E(BOND)=65.081 E(ANGL)=48.839 | | E(DIHE)=8.853 E(IMPR)=6.195 E(VDW )=20.310 E(ELEC)=35.463 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=11.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3841.890 E(kin)=8980.140 temperature=499.283 | | Etotal =-12822.030 grad(E)=35.756 E(BOND)=3344.904 E(ANGL)=2723.064 | | E(DIHE)=1871.313 E(IMPR)=190.997 E(VDW )=748.716 E(ELEC)=-21818.103 | | E(HARM)=0.000 E(CDIH)=20.275 E(NCS )=0.000 E(NOE )=96.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=505.667 E(kin)=74.182 temperature=4.124 | | Etotal =474.804 grad(E)=0.445 E(BOND)=88.593 E(ANGL)=92.934 | | E(DIHE)=28.908 E(IMPR)=15.705 E(VDW )=259.453 E(ELEC)=629.497 | | E(HARM)=0.000 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=9.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3511.121 E(kin)=9054.079 temperature=503.394 | | Etotal =-12565.200 grad(E)=35.959 E(BOND)=3328.269 E(ANGL)=2640.764 | | E(DIHE)=1891.615 E(IMPR)=202.078 E(VDW )=594.508 E(ELEC)=-21350.187 | | E(HARM)=0.000 E(CDIH)=29.038 E(NCS )=0.000 E(NOE )=98.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3598.875 E(kin)=8976.850 temperature=499.100 | | Etotal =-12575.725 grad(E)=35.830 E(BOND)=3329.952 E(ANGL)=2685.405 | | E(DIHE)=1887.396 E(IMPR)=187.061 E(VDW )=607.028 E(ELEC)=-21388.373 | | E(HARM)=0.000 E(CDIH)=23.708 E(NCS )=0.000 E(NOE )=92.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.980 E(kin)=62.309 temperature=3.464 | | Etotal =79.286 grad(E)=0.288 E(BOND)=66.215 E(ANGL)=55.770 | | E(DIHE)=9.878 E(IMPR)=7.196 E(VDW )=30.532 E(ELEC)=52.096 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=7.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3833.510 E(kin)=8980.026 temperature=499.277 | | Etotal =-12813.536 grad(E)=35.759 E(BOND)=3344.388 E(ANGL)=2721.766 | | E(DIHE)=1871.867 E(IMPR)=190.861 E(VDW )=743.830 E(ELEC)=-21803.285 | | E(HARM)=0.000 E(CDIH)=20.393 E(NCS )=0.000 E(NOE )=96.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=498.940 E(kin)=73.807 temperature=4.104 | | Etotal =468.937 grad(E)=0.440 E(BOND)=87.958 E(ANGL)=92.160 | | E(DIHE)=28.616 E(IMPR)=15.506 E(VDW )=256.310 E(ELEC)=623.573 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=9.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3491.720 E(kin)=9086.281 temperature=505.184 | | Etotal =-12578.002 grad(E)=35.896 E(BOND)=3371.646 E(ANGL)=2666.610 | | E(DIHE)=1863.838 E(IMPR)=198.697 E(VDW )=585.909 E(ELEC)=-21369.553 | | E(HARM)=0.000 E(CDIH)=12.227 E(NCS )=0.000 E(NOE )=92.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3471.736 E(kin)=8992.749 temperature=499.984 | | Etotal =-12464.484 grad(E)=35.909 E(BOND)=3329.765 E(ANGL)=2717.605 | | E(DIHE)=1877.032 E(IMPR)=202.502 E(VDW )=555.869 E(ELEC)=-21265.201 | | E(HARM)=0.000 E(CDIH)=19.541 E(NCS )=0.000 E(NOE )=98.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.365 E(kin)=67.567 temperature=3.757 | | Etotal =78.109 grad(E)=0.378 E(BOND)=54.457 E(ANGL)=57.421 | | E(DIHE)=12.104 E(IMPR)=7.709 E(VDW )=60.609 E(ELEC)=69.934 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=8.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3821.451 E(kin)=8980.450 temperature=499.300 | | Etotal =-12801.901 grad(E)=35.764 E(BOND)=3343.901 E(ANGL)=2721.627 | | E(DIHE)=1872.039 E(IMPR)=191.249 E(VDW )=737.565 E(ELEC)=-21785.349 | | E(HARM)=0.000 E(CDIH)=20.365 E(NCS )=0.000 E(NOE )=96.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=494.900 E(kin)=73.643 temperature=4.094 | | Etotal =465.512 grad(E)=0.439 E(BOND)=87.089 E(ANGL)=91.218 | | E(DIHE)=28.237 E(IMPR)=15.452 E(VDW )=254.492 E(ELEC)=620.786 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=9.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3479.857 E(kin)=8935.015 temperature=496.774 | | Etotal =-12414.873 grad(E)=35.941 E(BOND)=3407.080 E(ANGL)=2699.651 | | E(DIHE)=1871.052 E(IMPR)=195.410 E(VDW )=549.874 E(ELEC)=-21264.599 | | E(HARM)=0.000 E(CDIH)=17.045 E(NCS )=0.000 E(NOE )=109.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3520.718 E(kin)=8987.411 temperature=499.687 | | Etotal =-12508.129 grad(E)=35.832 E(BOND)=3313.815 E(ANGL)=2711.908 | | E(DIHE)=1867.156 E(IMPR)=195.916 E(VDW )=566.079 E(ELEC)=-21282.391 | | E(HARM)=0.000 E(CDIH)=20.335 E(NCS )=0.000 E(NOE )=99.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.463 E(kin)=55.173 temperature=3.068 | | Etotal =64.154 grad(E)=0.190 E(BOND)=68.122 E(ANGL)=61.665 | | E(DIHE)=5.756 E(IMPR)=5.835 E(VDW )=13.758 E(ELEC)=38.071 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=12.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3811.750 E(kin)=8980.675 temperature=499.313 | | Etotal =-12792.425 grad(E)=35.766 E(BOND)=3342.930 E(ANGL)=2721.313 | | E(DIHE)=1871.882 E(IMPR)=191.399 E(VDW )=732.033 E(ELEC)=-21769.124 | | E(HARM)=0.000 E(CDIH)=20.364 E(NCS )=0.000 E(NOE )=96.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=489.787 E(kin)=73.130 temperature=4.066 | | Etotal =461.018 grad(E)=0.434 E(BOND)=86.705 E(ANGL)=90.432 | | E(DIHE)=27.810 E(IMPR)=15.259 E(VDW )=252.192 E(ELEC)=617.161 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=9.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3401.951 E(kin)=9051.094 temperature=503.228 | | Etotal =-12453.045 grad(E)=35.636 E(BOND)=3302.982 E(ANGL)=2716.052 | | E(DIHE)=1871.718 E(IMPR)=202.337 E(VDW )=598.570 E(ELEC)=-21243.989 | | E(HARM)=0.000 E(CDIH)=29.280 E(NCS )=0.000 E(NOE )=70.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3424.186 E(kin)=8985.701 temperature=499.592 | | Etotal =-12409.888 grad(E)=35.897 E(BOND)=3322.990 E(ANGL)=2692.265 | | E(DIHE)=1870.541 E(IMPR)=188.170 E(VDW )=614.579 E(ELEC)=-21215.463 | | E(HARM)=0.000 E(CDIH)=20.992 E(NCS )=0.000 E(NOE )=96.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.857 E(kin)=51.320 temperature=2.853 | | Etotal =67.733 grad(E)=0.226 E(BOND)=52.009 E(ANGL)=53.308 | | E(DIHE)=7.678 E(IMPR)=8.929 E(VDW )=34.881 E(ELEC)=32.223 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=11.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3799.639 E(kin)=8980.832 temperature=499.322 | | Etotal =-12780.471 grad(E)=35.770 E(BOND)=3342.307 E(ANGL)=2720.406 | | E(DIHE)=1871.840 E(IMPR)=191.299 E(VDW )=728.362 E(ELEC)=-21751.822 | | E(HARM)=0.000 E(CDIH)=20.384 E(NCS )=0.000 E(NOE )=96.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=486.850 E(kin)=72.553 temperature=4.034 | | Etotal =458.769 grad(E)=0.429 E(BOND)=85.904 E(ANGL)=89.648 | | E(DIHE)=27.407 E(IMPR)=15.112 E(VDW )=249.137 E(ELEC)=615.058 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=9.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3597.646 E(kin)=8983.231 temperature=499.455 | | Etotal =-12580.877 grad(E)=35.762 E(BOND)=3295.266 E(ANGL)=2735.301 | | E(DIHE)=1872.484 E(IMPR)=208.128 E(VDW )=624.222 E(ELEC)=-21418.908 | | E(HARM)=0.000 E(CDIH)=14.544 E(NCS )=0.000 E(NOE )=88.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3504.240 E(kin)=9015.935 temperature=501.273 | | Etotal =-12520.175 grad(E)=35.753 E(BOND)=3302.544 E(ANGL)=2686.063 | | E(DIHE)=1860.990 E(IMPR)=193.506 E(VDW )=631.492 E(ELEC)=-21305.437 | | E(HARM)=0.000 E(CDIH)=18.995 E(NCS )=0.000 E(NOE )=91.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.580 E(kin)=45.144 temperature=2.510 | | Etotal =67.328 grad(E)=0.202 E(BOND)=56.595 E(ANGL)=49.392 | | E(DIHE)=7.003 E(IMPR)=6.592 E(VDW )=20.999 E(ELEC)=62.509 | | E(HARM)=0.000 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=6.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3790.687 E(kin)=8981.896 temperature=499.381 | | Etotal =-12772.583 grad(E)=35.770 E(BOND)=3341.102 E(ANGL)=2719.365 | | E(DIHE)=1871.511 E(IMPR)=191.365 E(VDW )=725.427 E(ELEC)=-21738.295 | | E(HARM)=0.000 E(CDIH)=20.341 E(NCS )=0.000 E(NOE )=96.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=482.177 E(kin)=72.128 temperature=4.010 | | Etotal =454.114 grad(E)=0.424 E(BOND)=85.436 E(ANGL)=88.892 | | E(DIHE)=27.080 E(IMPR)=14.930 E(VDW )=245.921 E(ELEC)=610.579 | | E(HARM)=0.000 E(CDIH)=5.235 E(NCS )=0.000 E(NOE )=9.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3546.064 E(kin)=8902.499 temperature=494.966 | | Etotal =-12448.563 grad(E)=36.281 E(BOND)=3361.458 E(ANGL)=2718.181 | | E(DIHE)=1864.432 E(IMPR)=211.135 E(VDW )=697.742 E(ELEC)=-21418.797 | | E(HARM)=0.000 E(CDIH)=26.602 E(NCS )=0.000 E(NOE )=90.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3573.400 E(kin)=8987.262 temperature=499.679 | | Etotal =-12560.661 grad(E)=35.659 E(BOND)=3292.723 E(ANGL)=2689.526 | | E(DIHE)=1863.154 E(IMPR)=198.919 E(VDW )=633.242 E(ELEC)=-21352.746 | | E(HARM)=0.000 E(CDIH)=18.337 E(NCS )=0.000 E(NOE )=96.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.072 E(kin)=59.597 temperature=3.314 | | Etotal =60.833 grad(E)=0.295 E(BOND)=63.722 E(ANGL)=42.767 | | E(DIHE)=10.297 E(IMPR)=8.981 E(VDW )=38.290 E(ELEC)=53.135 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=6.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3784.296 E(kin)=8982.054 temperature=499.390 | | Etotal =-12766.350 grad(E)=35.766 E(BOND)=3339.679 E(ANGL)=2718.487 | | E(DIHE)=1871.265 E(IMPR)=191.588 E(VDW )=722.716 E(ELEC)=-21726.956 | | E(HARM)=0.000 E(CDIH)=20.283 E(NCS )=0.000 E(NOE )=96.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=476.464 E(kin)=71.796 temperature=3.992 | | Etotal =448.938 grad(E)=0.421 E(BOND)=85.269 E(ANGL)=88.026 | | E(DIHE)=26.774 E(IMPR)=14.844 E(VDW )=242.867 E(ELEC)=605.119 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=9.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3571.978 E(kin)=8972.196 temperature=498.841 | | Etotal =-12544.173 grad(E)=35.762 E(BOND)=3272.156 E(ANGL)=2615.855 | | E(DIHE)=1848.923 E(IMPR)=199.606 E(VDW )=568.529 E(ELEC)=-21162.680 | | E(HARM)=0.000 E(CDIH)=20.424 E(NCS )=0.000 E(NOE )=93.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3609.784 E(kin)=8995.570 temperature=500.141 | | Etotal =-12605.354 grad(E)=35.636 E(BOND)=3282.099 E(ANGL)=2654.038 | | E(DIHE)=1848.792 E(IMPR)=201.698 E(VDW )=644.168 E(ELEC)=-21343.108 | | E(HARM)=0.000 E(CDIH)=21.225 E(NCS )=0.000 E(NOE )=85.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.066 E(kin)=65.375 temperature=3.635 | | Etotal =75.256 grad(E)=0.330 E(BOND)=67.881 E(ANGL)=55.438 | | E(DIHE)=6.886 E(IMPR)=5.707 E(VDW )=40.040 E(ELEC)=59.225 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=8.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3779.310 E(kin)=8982.440 temperature=499.411 | | Etotal =-12761.750 grad(E)=35.763 E(BOND)=3338.034 E(ANGL)=2716.646 | | E(DIHE)=1870.623 E(IMPR)=191.876 E(VDW )=720.471 E(ELEC)=-21715.989 | | E(HARM)=0.000 E(CDIH)=20.309 E(NCS )=0.000 E(NOE )=96.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=470.569 E(kin)=71.656 temperature=3.984 | | Etotal =443.473 grad(E)=0.420 E(BOND)=85.363 E(ANGL)=87.922 | | E(DIHE)=26.679 E(IMPR)=14.759 E(VDW )=239.825 E(ELEC)=599.913 | | E(HARM)=0.000 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=9.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3645.871 E(kin)=9012.483 temperature=501.081 | | Etotal =-12658.353 grad(E)=35.336 E(BOND)=3251.009 E(ANGL)=2599.796 | | E(DIHE)=1853.182 E(IMPR)=196.145 E(VDW )=638.275 E(ELEC)=-21304.565 | | E(HARM)=0.000 E(CDIH)=16.094 E(NCS )=0.000 E(NOE )=91.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3613.309 E(kin)=9003.233 temperature=500.567 | | Etotal =-12616.542 grad(E)=35.656 E(BOND)=3289.460 E(ANGL)=2640.054 | | E(DIHE)=1854.616 E(IMPR)=194.733 E(VDW )=654.583 E(ELEC)=-21357.845 | | E(HARM)=0.000 E(CDIH)=17.847 E(NCS )=0.000 E(NOE )=90.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.804 E(kin)=49.002 temperature=2.724 | | Etotal =55.462 grad(E)=0.235 E(BOND)=65.886 E(ANGL)=51.748 | | E(DIHE)=13.252 E(IMPR)=5.459 E(VDW )=50.781 E(ELEC)=97.673 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=2.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3774.699 E(kin)=8983.017 temperature=499.443 | | Etotal =-12757.716 grad(E)=35.760 E(BOND)=3336.685 E(ANGL)=2714.518 | | E(DIHE)=1870.179 E(IMPR)=191.956 E(VDW )=718.641 E(ELEC)=-21706.040 | | E(HARM)=0.000 E(CDIH)=20.241 E(NCS )=0.000 E(NOE )=96.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=464.819 E(kin)=71.206 temperature=3.959 | | Etotal =438.018 grad(E)=0.416 E(BOND)=85.257 E(ANGL)=88.025 | | E(DIHE)=26.529 E(IMPR)=14.589 E(VDW )=236.870 E(ELEC)=594.666 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=9.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3577.627 E(kin)=9074.980 temperature=504.556 | | Etotal =-12652.607 grad(E)=35.294 E(BOND)=3310.437 E(ANGL)=2580.033 | | E(DIHE)=1882.128 E(IMPR)=185.156 E(VDW )=684.080 E(ELEC)=-21423.108 | | E(HARM)=0.000 E(CDIH)=35.736 E(NCS )=0.000 E(NOE )=92.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3589.896 E(kin)=8985.006 temperature=499.554 | | Etotal =-12574.902 grad(E)=35.762 E(BOND)=3297.096 E(ANGL)=2667.034 | | E(DIHE)=1864.846 E(IMPR)=194.209 E(VDW )=762.539 E(ELEC)=-21475.753 | | E(HARM)=0.000 E(CDIH)=23.677 E(NCS )=0.000 E(NOE )=91.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.228 E(kin)=67.301 temperature=3.742 | | Etotal =63.477 grad(E)=0.264 E(BOND)=71.031 E(ANGL)=55.923 | | E(DIHE)=10.087 E(IMPR)=5.682 E(VDW )=74.020 E(ELEC)=109.036 | | E(HARM)=0.000 E(CDIH)=6.787 E(NCS )=0.000 E(NOE )=8.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3769.704 E(kin)=8983.071 temperature=499.446 | | Etotal =-12752.776 grad(E)=35.760 E(BOND)=3335.615 E(ANGL)=2713.235 | | E(DIHE)=1870.034 E(IMPR)=192.017 E(VDW )=719.827 E(ELEC)=-21699.816 | | E(HARM)=0.000 E(CDIH)=20.334 E(NCS )=0.000 E(NOE )=95.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=459.490 E(kin)=71.104 temperature=3.953 | | Etotal =433.200 grad(E)=0.412 E(BOND)=85.146 E(ANGL)=87.652 | | E(DIHE)=26.235 E(IMPR)=14.425 E(VDW )=234.072 E(ELEC)=588.036 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=9.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3663.100 E(kin)=8994.892 temperature=500.103 | | Etotal =-12657.992 grad(E)=35.614 E(BOND)=3281.648 E(ANGL)=2620.911 | | E(DIHE)=1847.241 E(IMPR)=195.623 E(VDW )=622.013 E(ELEC)=-21345.634 | | E(HARM)=0.000 E(CDIH)=29.357 E(NCS )=0.000 E(NOE )=90.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3608.849 E(kin)=9002.538 temperature=500.528 | | Etotal =-12611.386 grad(E)=35.711 E(BOND)=3288.208 E(ANGL)=2681.679 | | E(DIHE)=1867.397 E(IMPR)=193.054 E(VDW )=682.323 E(ELEC)=-21440.351 | | E(HARM)=0.000 E(CDIH)=22.911 E(NCS )=0.000 E(NOE )=93.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.734 E(kin)=62.980 temperature=3.502 | | Etotal =69.130 grad(E)=0.371 E(BOND)=64.504 E(ANGL)=58.526 | | E(DIHE)=12.586 E(IMPR)=5.190 E(VDW )=34.809 E(ELEC)=38.278 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=12.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3765.471 E(kin)=8983.583 temperature=499.475 | | Etotal =-12749.055 grad(E)=35.759 E(BOND)=3334.367 E(ANGL)=2712.405 | | E(DIHE)=1869.965 E(IMPR)=192.044 E(VDW )=718.841 E(ELEC)=-21692.988 | | E(HARM)=0.000 E(CDIH)=20.402 E(NCS )=0.000 E(NOE )=95.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=454.153 E(kin)=70.971 temperature=3.946 | | Etotal =428.208 grad(E)=0.412 E(BOND)=85.007 E(ANGL)=87.157 | | E(DIHE)=25.971 E(IMPR)=14.260 E(VDW )=231.118 E(ELEC)=581.765 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=9.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3474.888 E(kin)=9045.363 temperature=502.909 | | Etotal =-12520.250 grad(E)=35.765 E(BOND)=3210.427 E(ANGL)=2733.498 | | E(DIHE)=1856.387 E(IMPR)=191.157 E(VDW )=550.231 E(ELEC)=-21182.484 | | E(HARM)=0.000 E(CDIH)=28.184 E(NCS )=0.000 E(NOE )=92.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3538.220 E(kin)=8971.602 temperature=498.808 | | Etotal =-12509.822 grad(E)=35.743 E(BOND)=3283.925 E(ANGL)=2701.989 | | E(DIHE)=1852.461 E(IMPR)=203.150 E(VDW )=641.646 E(ELEC)=-21311.258 | | E(HARM)=0.000 E(CDIH)=18.493 E(NCS )=0.000 E(NOE )=99.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.691 E(kin)=65.933 temperature=3.666 | | Etotal =93.334 grad(E)=0.368 E(BOND)=56.213 E(ANGL)=53.640 | | E(DIHE)=6.895 E(IMPR)=5.645 E(VDW )=48.571 E(ELEC)=56.548 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=4.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3759.644 E(kin)=8983.276 temperature=499.458 | | Etotal =-12742.921 grad(E)=35.758 E(BOND)=3333.074 E(ANGL)=2712.138 | | E(DIHE)=1869.516 E(IMPR)=192.329 E(VDW )=716.861 E(ELEC)=-21683.200 | | E(HARM)=0.000 E(CDIH)=20.353 E(NCS )=0.000 E(NOE )=96.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=449.906 E(kin)=70.871 temperature=3.940 | | Etotal =424.633 grad(E)=0.410 E(BOND)=84.767 E(ANGL)=86.475 | | E(DIHE)=25.808 E(IMPR)=14.214 E(VDW )=228.594 E(ELEC)=577.490 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=9.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3473.515 E(kin)=8996.536 temperature=500.195 | | Etotal =-12470.052 grad(E)=36.093 E(BOND)=3271.778 E(ANGL)=2784.538 | | E(DIHE)=1863.937 E(IMPR)=206.900 E(VDW )=700.813 E(ELEC)=-21403.831 | | E(HARM)=0.000 E(CDIH)=17.147 E(NCS )=0.000 E(NOE )=88.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3506.253 E(kin)=8993.739 temperature=500.039 | | Etotal =-12499.993 grad(E)=35.787 E(BOND)=3292.978 E(ANGL)=2693.758 | | E(DIHE)=1857.839 E(IMPR)=191.679 E(VDW )=655.293 E(ELEC)=-21299.600 | | E(HARM)=0.000 E(CDIH)=20.375 E(NCS )=0.000 E(NOE )=87.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.471 E(kin)=64.806 temperature=3.603 | | Etotal =68.739 grad(E)=0.463 E(BOND)=49.697 E(ANGL)=53.242 | | E(DIHE)=7.534 E(IMPR)=8.106 E(VDW )=47.843 E(ELEC)=73.075 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=5.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3753.310 E(kin)=8983.538 temperature=499.472 | | Etotal =-12736.847 grad(E)=35.759 E(BOND)=3332.072 E(ANGL)=2711.678 | | E(DIHE)=1869.224 E(IMPR)=192.313 E(VDW )=715.322 E(ELEC)=-21673.610 | | E(HARM)=0.000 E(CDIH)=20.353 E(NCS )=0.000 E(NOE )=95.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=446.013 E(kin)=70.745 temperature=3.933 | | Etotal =421.144 grad(E)=0.412 E(BOND)=84.301 E(ANGL)=85.850 | | E(DIHE)=25.576 E(IMPR)=14.094 E(VDW )=226.050 E(ELEC)=573.479 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=9.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6034 SELRPN: 0 atoms have been selected out of 6034 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.06947 -0.00046 0.04353 ang. mom. [amu A/ps] :-317915.59592-230763.12223 30459.10214 kin. ener. [Kcal/mol] : 2.42299 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15112 exclusions, 5043 interactions(1-4) and 10069 GB exclusions NBONDS: found 765186 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-839.368 E(kin)=8835.851 temperature=491.261 | | Etotal =-9675.219 grad(E)=45.279 E(BOND)=4675.468 E(ANGL)=2850.297 | | E(DIHE)=3106.561 E(IMPR)=289.660 E(VDW )=700.813 E(ELEC)=-21403.831 | | E(HARM)=0.000 E(CDIH)=17.147 E(NCS )=0.000 E(NOE )=88.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2175.330 E(kin)=8937.701 temperature=496.924 | | Etotal =-11113.031 grad(E)=39.989 E(BOND)=3387.928 E(ANGL)=2682.971 | | E(DIHE)=2910.303 E(IMPR)=237.959 E(VDW )=630.744 E(ELEC)=-21091.672 | | E(HARM)=0.000 E(CDIH)=21.855 E(NCS )=0.000 E(NOE )=106.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1884.277 E(kin)=9150.217 temperature=508.739 | | Etotal =-11034.494 grad(E)=39.729 E(BOND)=3495.519 E(ANGL)=2671.413 | | E(DIHE)=2972.990 E(IMPR)=247.855 E(VDW )=685.136 E(ELEC)=-21228.301 | | E(HARM)=0.000 E(CDIH)=21.287 E(NCS )=0.000 E(NOE )=99.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=323.040 E(kin)=268.958 temperature=14.954 | | Etotal =252.489 grad(E)=1.470 E(BOND)=183.428 E(ANGL)=97.816 | | E(DIHE)=50.740 E(IMPR)=16.865 E(VDW )=52.809 E(ELEC)=109.232 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=7.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2058.684 E(kin)=9003.573 temperature=500.586 | | Etotal =-11062.256 grad(E)=39.728 E(BOND)=3446.275 E(ANGL)=2674.652 | | E(DIHE)=2920.141 E(IMPR)=250.365 E(VDW )=588.836 E(ELEC)=-21051.392 | | E(HARM)=0.000 E(CDIH)=22.384 E(NCS )=0.000 E(NOE )=86.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2157.727 E(kin)=8980.241 temperature=499.289 | | Etotal =-11137.968 grad(E)=39.386 E(BOND)=3424.176 E(ANGL)=2605.995 | | E(DIHE)=2925.335 E(IMPR)=239.465 E(VDW )=595.077 E(ELEC)=-21062.604 | | E(HARM)=0.000 E(CDIH)=22.315 E(NCS )=0.000 E(NOE )=112.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.024 E(kin)=77.967 temperature=4.335 | | Etotal =94.427 grad(E)=0.425 E(BOND)=66.286 E(ANGL)=67.707 | | E(DIHE)=14.529 E(IMPR)=6.347 E(VDW )=39.328 E(ELEC)=51.685 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=8.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2021.002 E(kin)=9065.229 temperature=504.014 | | Etotal =-11086.231 grad(E)=39.558 E(BOND)=3459.847 E(ANGL)=2638.704 | | E(DIHE)=2949.162 E(IMPR)=243.660 E(VDW )=640.107 E(ELEC)=-21145.452 | | E(HARM)=0.000 E(CDIH)=21.801 E(NCS )=0.000 E(NOE )=105.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=268.285 E(kin)=215.480 temperature=11.980 | | Etotal =197.510 grad(E)=1.096 E(BOND)=142.451 E(ANGL)=90.255 | | E(DIHE)=44.278 E(IMPR)=13.415 E(VDW )=64.772 E(ELEC)=119.018 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=10.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2248.379 E(kin)=9079.880 temperature=504.829 | | Etotal =-11328.259 grad(E)=38.287 E(BOND)=3239.693 E(ANGL)=2501.464 | | E(DIHE)=2904.762 E(IMPR)=244.465 E(VDW )=725.678 E(ELEC)=-21091.044 | | E(HARM)=0.000 E(CDIH)=23.435 E(NCS )=0.000 E(NOE )=123.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2203.284 E(kin)=9014.844 temperature=501.213 | | Etotal =-11218.128 grad(E)=39.159 E(BOND)=3408.311 E(ANGL)=2631.017 | | E(DIHE)=2920.524 E(IMPR)=242.541 E(VDW )=652.445 E(ELEC)=-21195.190 | | E(HARM)=0.000 E(CDIH)=19.155 E(NCS )=0.000 E(NOE )=103.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.295 E(kin)=79.288 temperature=4.408 | | Etotal =92.126 grad(E)=0.477 E(BOND)=71.228 E(ANGL)=66.567 | | E(DIHE)=11.241 E(IMPR)=4.923 E(VDW )=85.309 E(ELEC)=104.213 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=13.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2081.763 E(kin)=9048.434 temperature=503.080 | | Etotal =-11130.197 grad(E)=39.425 E(BOND)=3442.668 E(ANGL)=2636.142 | | E(DIHE)=2939.616 E(IMPR)=243.287 E(VDW )=644.220 E(ELEC)=-21162.031 | | E(HARM)=0.000 E(CDIH)=20.919 E(NCS )=0.000 E(NOE )=104.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=238.215 E(kin)=183.342 temperature=10.194 | | Etotal =180.837 grad(E)=0.955 E(BOND)=125.736 E(ANGL)=83.192 | | E(DIHE)=39.133 E(IMPR)=11.328 E(VDW )=72.503 E(ELEC)=116.677 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=11.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2246.774 E(kin)=9033.750 temperature=502.264 | | Etotal =-11280.525 grad(E)=38.860 E(BOND)=3436.397 E(ANGL)=2581.267 | | E(DIHE)=2901.965 E(IMPR)=251.492 E(VDW )=633.076 E(ELEC)=-21186.564 | | E(HARM)=0.000 E(CDIH)=18.601 E(NCS )=0.000 E(NOE )=83.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2226.250 E(kin)=8994.114 temperature=500.060 | | Etotal =-11220.363 grad(E)=39.115 E(BOND)=3386.787 E(ANGL)=2601.417 | | E(DIHE)=2911.077 E(IMPR)=249.765 E(VDW )=616.065 E(ELEC)=-21113.264 | | E(HARM)=0.000 E(CDIH)=25.160 E(NCS )=0.000 E(NOE )=102.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.298 E(kin)=78.573 temperature=4.369 | | Etotal =88.768 grad(E)=0.457 E(BOND)=57.549 E(ANGL)=44.569 | | E(DIHE)=9.941 E(IMPR)=7.334 E(VDW )=37.610 E(ELEC)=40.602 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=11.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2117.884 E(kin)=9034.854 temperature=502.325 | | Etotal =-11152.738 grad(E)=39.347 E(BOND)=3428.698 E(ANGL)=2627.460 | | E(DIHE)=2932.481 E(IMPR)=244.907 E(VDW )=637.181 E(ELEC)=-21149.840 | | E(HARM)=0.000 E(CDIH)=21.979 E(NCS )=0.000 E(NOE )=104.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=216.613 E(kin)=165.249 temperature=9.188 | | Etotal =167.394 grad(E)=0.868 E(BOND)=115.198 E(ANGL)=76.898 | | E(DIHE)=36.414 E(IMPR)=10.842 E(VDW )=66.669 E(ELEC)=105.205 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=11.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.02164 -0.03700 -0.02904 ang. mom. [amu A/ps] :-232164.11913 181698.23742 58886.75739 kin. ener. [Kcal/mol] : 0.96653 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2447.007 E(kin)=8735.911 temperature=485.704 | | Etotal =-11182.918 grad(E)=38.151 E(BOND)=3362.019 E(ANGL)=2652.655 | | E(DIHE)=2901.965 E(IMPR)=352.088 E(VDW )=633.076 E(ELEC)=-21186.564 | | E(HARM)=0.000 E(CDIH)=18.601 E(NCS )=0.000 E(NOE )=83.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3055.509 E(kin)=8599.715 temperature=478.132 | | Etotal =-11655.224 grad(E)=36.094 E(BOND)=2986.752 E(ANGL)=2402.997 | | E(DIHE)=2895.272 E(IMPR)=262.506 E(VDW )=661.190 E(ELEC)=-21005.027 | | E(HARM)=0.000 E(CDIH)=24.049 E(NCS )=0.000 E(NOE )=117.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2987.805 E(kin)=8611.157 temperature=478.768 | | Etotal =-11598.963 grad(E)=36.323 E(BOND)=3025.483 E(ANGL)=2478.423 | | E(DIHE)=2889.362 E(IMPR)=294.501 E(VDW )=609.360 E(ELEC)=-21026.067 | | E(HARM)=0.000 E(CDIH)=21.620 E(NCS )=0.000 E(NOE )=108.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.882 E(kin)=125.483 temperature=6.977 | | Etotal =66.989 grad(E)=0.336 E(BOND)=59.977 E(ANGL)=41.751 | | E(DIHE)=15.025 E(IMPR)=19.718 E(VDW )=22.317 E(ELEC)=52.567 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=8.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3099.629 E(kin)=8532.363 temperature=474.387 | | Etotal =-11631.992 grad(E)=35.998 E(BOND)=2957.731 E(ANGL)=2504.027 | | E(DIHE)=2917.127 E(IMPR)=270.982 E(VDW )=624.072 E(ELEC)=-21041.933 | | E(HARM)=0.000 E(CDIH)=24.924 E(NCS )=0.000 E(NOE )=111.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3077.038 E(kin)=8547.958 temperature=475.254 | | Etotal =-11624.996 grad(E)=36.128 E(BOND)=3002.848 E(ANGL)=2479.479 | | E(DIHE)=2907.594 E(IMPR)=275.545 E(VDW )=661.227 E(ELEC)=-21075.686 | | E(HARM)=0.000 E(CDIH)=20.949 E(NCS )=0.000 E(NOE )=103.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.947 E(kin)=47.308 temperature=2.630 | | Etotal =48.627 grad(E)=0.148 E(BOND)=33.053 E(ANGL)=53.858 | | E(DIHE)=6.514 E(IMPR)=16.071 E(VDW )=46.163 E(ELEC)=42.023 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=7.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3032.422 E(kin)=8579.558 temperature=477.011 | | Etotal =-11611.979 grad(E)=36.225 E(BOND)=3014.165 E(ANGL)=2478.951 | | E(DIHE)=2898.478 E(IMPR)=285.023 E(VDW )=635.294 E(ELEC)=-21050.877 | | E(HARM)=0.000 E(CDIH)=21.284 E(NCS )=0.000 E(NOE )=105.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.692 E(kin)=99.953 temperature=5.557 | | Etotal =59.962 grad(E)=0.277 E(BOND)=49.729 E(ANGL)=48.189 | | E(DIHE)=14.737 E(IMPR)=20.331 E(VDW )=44.577 E(ELEC)=53.667 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=8.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3032.930 E(kin)=8540.172 temperature=474.822 | | Etotal =-11573.102 grad(E)=36.483 E(BOND)=3028.434 E(ANGL)=2498.803 | | E(DIHE)=2925.575 E(IMPR)=271.405 E(VDW )=612.421 E(ELEC)=-21041.903 | | E(HARM)=0.000 E(CDIH)=21.081 E(NCS )=0.000 E(NOE )=111.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3115.396 E(kin)=8537.005 temperature=474.646 | | Etotal =-11652.401 grad(E)=36.066 E(BOND)=2992.831 E(ANGL)=2445.030 | | E(DIHE)=2900.219 E(IMPR)=265.589 E(VDW )=590.964 E(ELEC)=-20975.215 | | E(HARM)=0.000 E(CDIH)=19.887 E(NCS )=0.000 E(NOE )=108.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.539 E(kin)=42.717 temperature=2.375 | | Etotal =58.255 grad(E)=0.192 E(BOND)=34.213 E(ANGL)=23.497 | | E(DIHE)=15.807 E(IMPR)=8.448 E(VDW )=52.720 E(ELEC)=40.418 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=12.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3060.080 E(kin)=8565.374 temperature=476.223 | | Etotal =-11625.453 grad(E)=36.172 E(BOND)=3007.054 E(ANGL)=2467.644 | | E(DIHE)=2899.058 E(IMPR)=278.545 E(VDW )=620.517 E(ELEC)=-21025.656 | | E(HARM)=0.000 E(CDIH)=20.819 E(NCS )=0.000 E(NOE )=106.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=104.279 E(kin)=87.584 temperature=4.870 | | Etotal =62.380 grad(E)=0.263 E(BOND)=46.260 E(ANGL)=44.585 | | E(DIHE)=15.125 E(IMPR)=19.578 E(VDW )=51.845 E(ELEC)=61.129 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=9.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2970.048 E(kin)=8430.167 temperature=468.705 | | Etotal =-11400.216 grad(E)=36.545 E(BOND)=3016.131 E(ANGL)=2617.942 | | E(DIHE)=2930.775 E(IMPR)=261.585 E(VDW )=549.865 E(ELEC)=-20900.050 | | E(HARM)=0.000 E(CDIH)=19.487 E(NCS )=0.000 E(NOE )=104.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3070.702 E(kin)=8532.147 temperature=474.375 | | Etotal =-11602.850 grad(E)=36.141 E(BOND)=3011.450 E(ANGL)=2475.521 | | E(DIHE)=2915.655 E(IMPR)=261.514 E(VDW )=614.568 E(ELEC)=-21008.965 | | E(HARM)=0.000 E(CDIH)=22.481 E(NCS )=0.000 E(NOE )=104.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.109 E(kin)=53.254 temperature=2.961 | | Etotal =75.219 grad(E)=0.300 E(BOND)=33.329 E(ANGL)=44.084 | | E(DIHE)=9.770 E(IMPR)=6.102 E(VDW )=34.521 E(ELEC)=65.299 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=8.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3062.735 E(kin)=8557.067 temperature=475.761 | | Etotal =-11619.802 grad(E)=36.164 E(BOND)=3008.153 E(ANGL)=2469.613 | | E(DIHE)=2903.207 E(IMPR)=274.287 E(VDW )=619.030 E(ELEC)=-21021.483 | | E(HARM)=0.000 E(CDIH)=21.234 E(NCS )=0.000 E(NOE )=106.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=92.210 E(kin)=81.666 temperature=4.540 | | Etotal =66.549 grad(E)=0.273 E(BOND)=43.432 E(ANGL)=44.591 | | E(DIHE)=15.718 E(IMPR)=18.740 E(VDW )=48.171 E(ELEC)=62.616 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=9.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : -0.06794 -0.02873 0.01602 ang. mom. [amu A/ps] :-159719.52506 -3858.92366 -81028.18896 kin. ener. [Kcal/mol] : 2.05423 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3153.010 E(kin)=8128.913 temperature=451.956 | | Etotal =-11281.922 grad(E)=36.062 E(BOND)=2958.272 E(ANGL)=2689.460 | | E(DIHE)=2930.775 E(IMPR)=366.219 E(VDW )=549.865 E(ELEC)=-20900.050 | | E(HARM)=0.000 E(CDIH)=19.487 E(NCS )=0.000 E(NOE )=104.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3811.329 E(kin)=8100.223 temperature=450.361 | | Etotal =-11911.552 grad(E)=34.820 E(BOND)=2821.474 E(ANGL)=2350.359 | | E(DIHE)=2915.102 E(IMPR)=325.354 E(VDW )=660.651 E(ELEC)=-21099.931 | | E(HARM)=0.000 E(CDIH)=11.788 E(NCS )=0.000 E(NOE )=103.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3612.844 E(kin)=8172.544 temperature=454.382 | | Etotal =-11785.388 grad(E)=34.686 E(BOND)=2788.984 E(ANGL)=2368.141 | | E(DIHE)=2923.221 E(IMPR)=315.985 E(VDW )=637.947 E(ELEC)=-20942.523 | | E(HARM)=0.000 E(CDIH)=17.907 E(NCS )=0.000 E(NOE )=104.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=171.035 E(kin)=84.909 temperature=4.721 | | Etotal =124.098 grad(E)=0.348 E(BOND)=51.926 E(ANGL)=71.747 | | E(DIHE)=12.438 E(IMPR)=16.307 E(VDW )=31.778 E(ELEC)=55.590 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=10.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3870.419 E(kin)=8034.800 temperature=446.724 | | Etotal =-11905.219 grad(E)=34.703 E(BOND)=2783.256 E(ANGL)=2329.652 | | E(DIHE)=2903.629 E(IMPR)=284.667 E(VDW )=492.513 E(ELEC)=-20796.228 | | E(HARM)=0.000 E(CDIH)=17.305 E(NCS )=0.000 E(NOE )=79.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3859.633 E(kin)=8099.604 temperature=450.327 | | Etotal =-11959.236 grad(E)=34.429 E(BOND)=2749.390 E(ANGL)=2306.377 | | E(DIHE)=2901.081 E(IMPR)=303.969 E(VDW )=592.866 E(ELEC)=-20936.707 | | E(HARM)=0.000 E(CDIH)=19.668 E(NCS )=0.000 E(NOE )=104.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.062 E(kin)=49.970 temperature=2.778 | | Etotal =53.065 grad(E)=0.262 E(BOND)=44.993 E(ANGL)=40.010 | | E(DIHE)=8.513 E(IMPR)=11.571 E(VDW )=85.002 E(ELEC)=105.955 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=11.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3736.238 E(kin)=8136.074 temperature=452.354 | | Etotal =-11872.312 grad(E)=34.557 E(BOND)=2769.187 E(ANGL)=2337.259 | | E(DIHE)=2912.151 E(IMPR)=309.977 E(VDW )=615.406 E(ELEC)=-20939.615 | | E(HARM)=0.000 E(CDIH)=18.787 E(NCS )=0.000 E(NOE )=104.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.836 E(kin)=78.635 temperature=4.372 | | Etotal =129.089 grad(E)=0.334 E(BOND)=52.462 E(ANGL)=65.786 | | E(DIHE)=15.367 E(IMPR)=15.362 E(VDW )=68.012 E(ELEC)=84.657 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=10.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3853.387 E(kin)=8100.351 temperature=450.368 | | Etotal =-11953.738 grad(E)=34.541 E(BOND)=2777.203 E(ANGL)=2292.326 | | E(DIHE)=2892.745 E(IMPR)=301.035 E(VDW )=581.909 E(ELEC)=-20923.957 | | E(HARM)=0.000 E(CDIH)=15.238 E(NCS )=0.000 E(NOE )=109.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3846.638 E(kin)=8092.377 temperature=449.925 | | Etotal =-11939.015 grad(E)=34.450 E(BOND)=2756.923 E(ANGL)=2297.917 | | E(DIHE)=2905.463 E(IMPR)=295.800 E(VDW )=577.021 E(ELEC)=-20889.943 | | E(HARM)=0.000 E(CDIH)=19.885 E(NCS )=0.000 E(NOE )=97.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.099 E(kin)=51.194 temperature=2.846 | | Etotal =65.887 grad(E)=0.236 E(BOND)=36.951 E(ANGL)=43.151 | | E(DIHE)=8.486 E(IMPR)=9.825 E(VDW )=31.013 E(ELEC)=63.932 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=11.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3773.038 E(kin)=8121.508 temperature=451.544 | | Etotal =-11894.547 grad(E)=34.521 E(BOND)=2765.099 E(ANGL)=2324.145 | | E(DIHE)=2909.922 E(IMPR)=305.251 E(VDW )=602.611 E(ELEC)=-20923.058 | | E(HARM)=0.000 E(CDIH)=19.153 E(NCS )=0.000 E(NOE )=102.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.603 E(kin)=73.622 temperature=4.093 | | Etotal =116.383 grad(E)=0.309 E(BOND)=48.202 E(ANGL)=62.047 | | E(DIHE)=13.834 E(IMPR)=15.303 E(VDW )=61.089 E(ELEC)=81.784 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=11.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3874.264 E(kin)=8062.114 temperature=448.242 | | Etotal =-11936.379 grad(E)=34.746 E(BOND)=2836.102 E(ANGL)=2243.997 | | E(DIHE)=2910.053 E(IMPR)=335.459 E(VDW )=532.647 E(ELEC)=-20918.651 | | E(HARM)=0.000 E(CDIH)=21.350 E(NCS )=0.000 E(NOE )=102.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3850.363 E(kin)=8097.548 temperature=450.212 | | Etotal =-11947.911 grad(E)=34.408 E(BOND)=2744.377 E(ANGL)=2287.557 | | E(DIHE)=2889.960 E(IMPR)=325.716 E(VDW )=540.561 E(ELEC)=-20862.099 | | E(HARM)=0.000 E(CDIH)=19.154 E(NCS )=0.000 E(NOE )=106.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.397 E(kin)=38.648 temperature=2.149 | | Etotal =42.246 grad(E)=0.252 E(BOND)=39.852 E(ANGL)=35.060 | | E(DIHE)=12.909 E(IMPR)=7.633 E(VDW )=29.267 E(ELEC)=45.464 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=7.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3792.369 E(kin)=8115.518 temperature=451.211 | | Etotal =-11907.888 grad(E)=34.493 E(BOND)=2759.918 E(ANGL)=2314.998 | | E(DIHE)=2904.931 E(IMPR)=310.368 E(VDW )=587.099 E(ELEC)=-20907.818 | | E(HARM)=0.000 E(CDIH)=19.154 E(NCS )=0.000 E(NOE )=103.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.313 E(kin)=67.426 temperature=3.749 | | Etotal =105.541 grad(E)=0.300 E(BOND)=47.118 E(ANGL)=58.700 | | E(DIHE)=16.121 E(IMPR)=16.393 E(VDW )=61.114 E(ELEC)=78.930 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=10.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : -0.03747 0.03537 0.08159 ang. mom. [amu A/ps] : 191828.52359 63818.94331 41571.03236 kin. ener. [Kcal/mol] : 3.35740 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4158.203 E(kin)=7637.784 temperature=424.650 | | Etotal =-11795.986 grad(E)=34.345 E(BOND)=2780.875 E(ANGL)=2305.432 | | E(DIHE)=2910.053 E(IMPR)=469.642 E(VDW )=532.647 E(ELEC)=-20918.651 | | E(HARM)=0.000 E(CDIH)=21.350 E(NCS )=0.000 E(NOE )=102.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4673.005 E(kin)=7697.528 temperature=427.972 | | Etotal =-12370.533 grad(E)=32.984 E(BOND)=2613.464 E(ANGL)=2135.062 | | E(DIHE)=2905.299 E(IMPR)=331.927 E(VDW )=548.657 E(ELEC)=-21032.188 | | E(HARM)=0.000 E(CDIH)=14.358 E(NCS )=0.000 E(NOE )=112.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4533.268 E(kin)=7706.947 temperature=428.495 | | Etotal =-12240.215 grad(E)=33.104 E(BOND)=2608.429 E(ANGL)=2166.296 | | E(DIHE)=2903.475 E(IMPR)=370.338 E(VDW )=542.164 E(ELEC)=-20952.640 | | E(HARM)=0.000 E(CDIH)=17.222 E(NCS )=0.000 E(NOE )=104.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.125 E(kin)=65.234 temperature=3.627 | | Etotal =113.734 grad(E)=0.300 E(BOND)=48.754 E(ANGL)=44.851 | | E(DIHE)=5.783 E(IMPR)=27.269 E(VDW )=36.276 E(ELEC)=35.167 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=7.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4788.999 E(kin)=7683.191 temperature=427.175 | | Etotal =-12472.190 grad(E)=32.905 E(BOND)=2580.672 E(ANGL)=2146.258 | | E(DIHE)=2907.538 E(IMPR)=318.337 E(VDW )=478.411 E(ELEC)=-21019.433 | | E(HARM)=0.000 E(CDIH)=20.341 E(NCS )=0.000 E(NOE )=95.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4744.093 E(kin)=7658.180 temperature=425.784 | | Etotal =-12402.273 grad(E)=32.912 E(BOND)=2580.285 E(ANGL)=2166.913 | | E(DIHE)=2905.906 E(IMPR)=325.151 E(VDW )=509.877 E(ELEC)=-21013.260 | | E(HARM)=0.000 E(CDIH)=18.112 E(NCS )=0.000 E(NOE )=104.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.523 E(kin)=33.158 temperature=1.844 | | Etotal =47.941 grad(E)=0.130 E(BOND)=37.033 E(ANGL)=34.908 | | E(DIHE)=7.320 E(IMPR)=13.651 E(VDW )=25.048 E(ELEC)=38.812 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=8.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4638.681 E(kin)=7682.563 temperature=427.140 | | Etotal =-12321.244 grad(E)=33.008 E(BOND)=2594.357 E(ANGL)=2166.604 | | E(DIHE)=2904.691 E(IMPR)=347.744 E(VDW )=526.020 E(ELEC)=-20982.950 | | E(HARM)=0.000 E(CDIH)=17.667 E(NCS )=0.000 E(NOE )=104.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.049 E(kin)=57.202 temperature=3.180 | | Etotal =119.091 grad(E)=0.250 E(BOND)=45.522 E(ANGL)=40.189 | | E(DIHE)=6.707 E(IMPR)=31.232 E(VDW )=35.104 E(ELEC)=47.857 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=7.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4883.775 E(kin)=7616.265 temperature=423.454 | | Etotal =-12500.040 grad(E)=32.650 E(BOND)=2550.123 E(ANGL)=2191.848 | | E(DIHE)=2913.013 E(IMPR)=320.111 E(VDW )=613.233 E(ELEC)=-21194.404 | | E(HARM)=0.000 E(CDIH)=12.858 E(NCS )=0.000 E(NOE )=93.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4852.999 E(kin)=7653.285 temperature=425.512 | | Etotal =-12506.284 grad(E)=32.786 E(BOND)=2571.135 E(ANGL)=2146.008 | | E(DIHE)=2899.290 E(IMPR)=313.291 E(VDW )=558.695 E(ELEC)=-21110.593 | | E(HARM)=0.000 E(CDIH)=16.679 E(NCS )=0.000 E(NOE )=99.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.148 E(kin)=38.881 temperature=2.162 | | Etotal =46.211 grad(E)=0.179 E(BOND)=43.894 E(ANGL)=37.514 | | E(DIHE)=12.411 E(IMPR)=13.146 E(VDW )=52.381 E(ELEC)=57.208 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=8.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4710.120 E(kin)=7672.804 temperature=426.597 | | Etotal =-12382.924 grad(E)=32.934 E(BOND)=2586.617 E(ANGL)=2159.739 | | E(DIHE)=2902.890 E(IMPR)=336.260 E(VDW )=536.912 E(ELEC)=-21025.498 | | E(HARM)=0.000 E(CDIH)=17.338 E(NCS )=0.000 E(NOE )=102.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.532 E(kin)=53.626 temperature=2.982 | | Etotal =133.326 grad(E)=0.252 E(BOND)=46.298 E(ANGL)=40.499 | | E(DIHE)=9.371 E(IMPR)=31.172 E(VDW )=44.423 E(ELEC)=78.983 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=8.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4891.502 E(kin)=7653.164 temperature=425.505 | | Etotal =-12544.665 grad(E)=33.082 E(BOND)=2604.380 E(ANGL)=2218.962 | | E(DIHE)=2912.160 E(IMPR)=303.592 E(VDW )=781.194 E(ELEC)=-21485.719 | | E(HARM)=0.000 E(CDIH)=19.522 E(NCS )=0.000 E(NOE )=101.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4849.488 E(kin)=7647.644 temperature=425.198 | | Etotal =-12497.132 grad(E)=32.821 E(BOND)=2583.908 E(ANGL)=2165.362 | | E(DIHE)=2922.923 E(IMPR)=311.829 E(VDW )=670.598 E(ELEC)=-21270.465 | | E(HARM)=0.000 E(CDIH)=18.468 E(NCS )=0.000 E(NOE )=100.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.678 E(kin)=41.212 temperature=2.291 | | Etotal =47.092 grad(E)=0.204 E(BOND)=47.959 E(ANGL)=36.435 | | E(DIHE)=5.651 E(IMPR)=13.675 E(VDW )=68.394 E(ELEC)=114.390 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=6.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4744.962 E(kin)=7666.514 temperature=426.247 | | Etotal =-12411.476 grad(E)=32.906 E(BOND)=2585.940 E(ANGL)=2161.145 | | E(DIHE)=2907.899 E(IMPR)=330.152 E(VDW )=570.333 E(ELEC)=-21086.740 | | E(HARM)=0.000 E(CDIH)=17.620 E(NCS )=0.000 E(NOE )=102.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.531 E(kin)=51.963 temperature=2.889 | | Etotal =127.796 grad(E)=0.246 E(BOND)=46.734 E(ANGL)=39.597 | | E(DIHE)=12.210 E(IMPR)=29.789 E(VDW )=77.463 E(ELEC)=138.570 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=8.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : -0.04634 -0.00357 0.01429 ang. mom. [amu A/ps] : 155677.23794 28661.13368-108219.32913 kin. ener. [Kcal/mol] : 0.85243 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5127.128 E(kin)=7285.394 temperature=405.058 | | Etotal =-12412.522 grad(E)=32.808 E(BOND)=2556.860 E(ANGL)=2277.189 | | E(DIHE)=2912.160 E(IMPR)=425.029 E(VDW )=781.194 E(ELEC)=-21485.719 | | E(HARM)=0.000 E(CDIH)=19.522 E(NCS )=0.000 E(NOE )=101.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5699.388 E(kin)=7242.403 temperature=402.667 | | Etotal =-12941.791 grad(E)=31.769 E(BOND)=2448.362 E(ANGL)=2009.528 | | E(DIHE)=2902.640 E(IMPR)=289.269 E(VDW )=586.248 E(ELEC)=-21298.835 | | E(HARM)=0.000 E(CDIH)=13.156 E(NCS )=0.000 E(NOE )=107.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5516.558 E(kin)=7263.761 temperature=403.855 | | Etotal =-12780.319 grad(E)=31.767 E(BOND)=2475.904 E(ANGL)=2036.178 | | E(DIHE)=2914.655 E(IMPR)=320.975 E(VDW )=691.504 E(ELEC)=-21335.426 | | E(HARM)=0.000 E(CDIH)=14.719 E(NCS )=0.000 E(NOE )=101.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.261 E(kin)=60.447 temperature=3.361 | | Etotal =109.666 grad(E)=0.315 E(BOND)=45.274 E(ANGL)=58.636 | | E(DIHE)=6.882 E(IMPR)=30.617 E(VDW )=56.150 E(ELEC)=51.601 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=7.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5749.640 E(kin)=7202.008 temperature=400.422 | | Etotal =-12951.648 grad(E)=31.590 E(BOND)=2468.243 E(ANGL)=2008.736 | | E(DIHE)=2909.162 E(IMPR)=310.369 E(VDW )=630.076 E(ELEC)=-21393.847 | | E(HARM)=0.000 E(CDIH)=20.642 E(NCS )=0.000 E(NOE )=94.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5723.037 E(kin)=7199.389 temperature=400.276 | | Etotal =-12922.427 grad(E)=31.529 E(BOND)=2435.115 E(ANGL)=1998.597 | | E(DIHE)=2909.734 E(IMPR)=306.711 E(VDW )=623.350 E(ELEC)=-21307.864 | | E(HARM)=0.000 E(CDIH)=15.699 E(NCS )=0.000 E(NOE )=96.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.312 E(kin)=34.763 temperature=1.933 | | Etotal =40.079 grad(E)=0.218 E(BOND)=41.115 E(ANGL)=35.306 | | E(DIHE)=10.267 E(IMPR)=15.687 E(VDW )=18.494 E(ELEC)=56.500 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=6.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5619.798 E(kin)=7231.575 temperature=402.065 | | Etotal =-12851.373 grad(E)=31.648 E(BOND)=2455.510 E(ANGL)=2017.387 | | E(DIHE)=2912.195 E(IMPR)=313.843 E(VDW )=657.427 E(ELEC)=-21321.645 | | E(HARM)=0.000 E(CDIH)=15.209 E(NCS )=0.000 E(NOE )=98.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.204 E(kin)=58.882 temperature=3.274 | | Etotal =108.927 grad(E)=0.295 E(BOND)=47.812 E(ANGL)=51.918 | | E(DIHE)=9.080 E(IMPR)=25.350 E(VDW )=53.932 E(ELEC)=55.834 | | E(HARM)=0.000 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=7.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5770.262 E(kin)=7296.940 temperature=405.700 | | Etotal =-13067.203 grad(E)=31.490 E(BOND)=2460.042 E(ANGL)=1993.238 | | E(DIHE)=2884.698 E(IMPR)=313.322 E(VDW )=656.462 E(ELEC)=-21492.845 | | E(HARM)=0.000 E(CDIH)=16.410 E(NCS )=0.000 E(NOE )=101.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5743.000 E(kin)=7199.251 temperature=400.268 | | Etotal =-12942.252 grad(E)=31.469 E(BOND)=2437.340 E(ANGL)=2022.810 | | E(DIHE)=2912.057 E(IMPR)=328.124 E(VDW )=659.784 E(ELEC)=-21419.126 | | E(HARM)=0.000 E(CDIH)=15.673 E(NCS )=0.000 E(NOE )=101.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.542 E(kin)=41.211 temperature=2.291 | | Etotal =49.757 grad(E)=0.171 E(BOND)=38.376 E(ANGL)=37.198 | | E(DIHE)=10.817 E(IMPR)=13.405 E(VDW )=22.262 E(ELEC)=38.027 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=5.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5660.865 E(kin)=7220.801 temperature=401.466 | | Etotal =-12881.666 grad(E)=31.588 E(BOND)=2449.453 E(ANGL)=2019.195 | | E(DIHE)=2912.149 E(IMPR)=318.603 E(VDW )=658.213 E(ELEC)=-21354.139 | | E(HARM)=0.000 E(CDIH)=15.364 E(NCS )=0.000 E(NOE )=99.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.502 E(kin)=55.765 temperature=3.100 | | Etotal =102.814 grad(E)=0.274 E(BOND)=45.698 E(ANGL)=47.589 | | E(DIHE)=9.694 E(IMPR)=23.100 E(VDW )=45.886 E(ELEC)=68.351 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=6.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5918.514 E(kin)=7171.368 temperature=398.718 | | Etotal =-13089.882 grad(E)=31.205 E(BOND)=2407.948 E(ANGL)=2005.988 | | E(DIHE)=2919.734 E(IMPR)=317.659 E(VDW )=693.004 E(ELEC)=-21551.146 | | E(HARM)=0.000 E(CDIH)=17.875 E(NCS )=0.000 E(NOE )=99.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5897.243 E(kin)=7208.554 temperature=400.785 | | Etotal =-13105.798 grad(E)=31.324 E(BOND)=2421.555 E(ANGL)=1985.061 | | E(DIHE)=2890.828 E(IMPR)=327.629 E(VDW )=669.454 E(ELEC)=-21513.022 | | E(HARM)=0.000 E(CDIH)=15.503 E(NCS )=0.000 E(NOE )=97.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.541 E(kin)=59.456 temperature=3.306 | | Etotal =57.674 grad(E)=0.198 E(BOND)=42.216 E(ANGL)=43.412 | | E(DIHE)=9.584 E(IMPR)=10.902 E(VDW )=33.945 E(ELEC)=42.931 | | E(HARM)=0.000 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=5.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5719.960 E(kin)=7217.739 temperature=401.296 | | Etotal =-12937.699 grad(E)=31.522 E(BOND)=2442.478 E(ANGL)=2010.661 | | E(DIHE)=2906.818 E(IMPR)=320.860 E(VDW )=661.023 E(ELEC)=-21393.860 | | E(HARM)=0.000 E(CDIH)=15.399 E(NCS )=0.000 E(NOE )=98.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.654 E(kin)=56.958 temperature=3.167 | | Etotal =134.828 grad(E)=0.281 E(BOND)=46.451 E(ANGL)=48.869 | | E(DIHE)=13.367 E(IMPR)=21.100 E(VDW )=43.485 E(ELEC)=93.263 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=6.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : -0.01664 0.02290 0.02508 ang. mom. [amu A/ps] : 146335.78665-223297.56359-150208.53507 kin. ener. [Kcal/mol] : 0.51575 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6215.020 E(kin)=6733.139 temperature=374.353 | | Etotal =-12948.158 grad(E)=31.047 E(BOND)=2367.049 E(ANGL)=2061.547 | | E(DIHE)=2919.734 E(IMPR)=444.722 E(VDW )=693.004 E(ELEC)=-21551.146 | | E(HARM)=0.000 E(CDIH)=17.875 E(NCS )=0.000 E(NOE )=99.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6754.248 E(kin)=6767.611 temperature=376.270 | | Etotal =-13521.859 grad(E)=30.014 E(BOND)=2322.756 E(ANGL)=1844.558 | | E(DIHE)=2912.228 E(IMPR)=335.018 E(VDW )=701.550 E(ELEC)=-21756.451 | | E(HARM)=0.000 E(CDIH)=18.036 E(NCS )=0.000 E(NOE )=100.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6537.300 E(kin)=6811.085 temperature=378.687 | | Etotal =-13348.385 grad(E)=30.177 E(BOND)=2304.706 E(ANGL)=1898.426 | | E(DIHE)=2903.691 E(IMPR)=348.969 E(VDW )=627.644 E(ELEC)=-21556.003 | | E(HARM)=0.000 E(CDIH)=15.112 E(NCS )=0.000 E(NOE )=109.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.705 E(kin)=41.303 temperature=2.296 | | Etotal =129.415 grad(E)=0.216 E(BOND)=44.854 E(ANGL)=44.845 | | E(DIHE)=5.994 E(IMPR)=28.242 E(VDW )=41.595 E(ELEC)=102.101 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=4.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6848.399 E(kin)=6768.528 temperature=376.321 | | Etotal =-13616.928 grad(E)=29.916 E(BOND)=2290.692 E(ANGL)=1863.382 | | E(DIHE)=2919.968 E(IMPR)=317.947 E(VDW )=698.845 E(ELEC)=-21824.286 | | E(HARM)=0.000 E(CDIH)=11.159 E(NCS )=0.000 E(NOE )=105.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6815.856 E(kin)=6756.227 temperature=375.637 | | Etotal =-13572.083 grad(E)=29.842 E(BOND)=2270.409 E(ANGL)=1875.285 | | E(DIHE)=2919.962 E(IMPR)=337.267 E(VDW )=725.816 E(ELEC)=-21816.337 | | E(HARM)=0.000 E(CDIH)=14.831 E(NCS )=0.000 E(NOE )=100.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.799 E(kin)=30.537 temperature=1.698 | | Etotal =30.802 grad(E)=0.087 E(BOND)=34.287 E(ANGL)=28.044 | | E(DIHE)=11.858 E(IMPR)=11.699 E(VDW )=45.479 E(ELEC)=38.928 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=5.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6676.578 E(kin)=6783.656 temperature=377.162 | | Etotal =-13460.234 grad(E)=30.009 E(BOND)=2287.557 E(ANGL)=1886.855 | | E(DIHE)=2911.826 E(IMPR)=343.118 E(VDW )=676.730 E(ELEC)=-21686.170 | | E(HARM)=0.000 E(CDIH)=14.972 E(NCS )=0.000 E(NOE )=104.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.985 E(kin)=45.515 temperature=2.531 | | Etotal =146.146 grad(E)=0.235 E(BOND)=43.449 E(ANGL)=39.149 | | E(DIHE)=12.428 E(IMPR)=22.393 E(VDW )=65.640 E(ELEC)=151.372 | | E(HARM)=0.000 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=6.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6969.876 E(kin)=6725.442 temperature=373.925 | | Etotal =-13695.318 grad(E)=29.922 E(BOND)=2301.384 E(ANGL)=1868.788 | | E(DIHE)=2899.464 E(IMPR)=312.705 E(VDW )=793.453 E(ELEC)=-21993.380 | | E(HARM)=0.000 E(CDIH)=17.111 E(NCS )=0.000 E(NOE )=105.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6959.633 E(kin)=6758.995 temperature=375.791 | | Etotal =-13718.629 grad(E)=29.715 E(BOND)=2259.640 E(ANGL)=1844.196 | | E(DIHE)=2904.794 E(IMPR)=313.424 E(VDW )=795.967 E(ELEC)=-21958.587 | | E(HARM)=0.000 E(CDIH)=14.726 E(NCS )=0.000 E(NOE )=107.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.456 E(kin)=37.482 temperature=2.084 | | Etotal =46.619 grad(E)=0.161 E(BOND)=28.998 E(ANGL)=26.261 | | E(DIHE)=18.027 E(IMPR)=8.916 E(VDW )=50.001 E(ELEC)=74.773 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=13.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6770.930 E(kin)=6775.436 temperature=376.705 | | Etotal =-13546.366 grad(E)=29.911 E(BOND)=2278.252 E(ANGL)=1872.635 | | E(DIHE)=2909.482 E(IMPR)=333.220 E(VDW )=716.476 E(ELEC)=-21776.976 | | E(HARM)=0.000 E(CDIH)=14.890 E(NCS )=0.000 E(NOE )=105.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=198.159 E(kin)=44.548 temperature=2.477 | | Etotal =172.629 grad(E)=0.254 E(BOND)=41.377 E(ANGL)=40.695 | | E(DIHE)=14.909 E(IMPR)=23.595 E(VDW )=82.857 E(ELEC)=183.387 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=9.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7036.707 E(kin)=6817.249 temperature=379.029 | | Etotal =-13853.956 grad(E)=29.647 E(BOND)=2254.127 E(ANGL)=1863.833 | | E(DIHE)=2907.403 E(IMPR)=321.598 E(VDW )=762.156 E(ELEC)=-22073.172 | | E(HARM)=0.000 E(CDIH)=17.620 E(NCS )=0.000 E(NOE )=92.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7001.375 E(kin)=6755.272 temperature=375.584 | | Etotal =-13756.647 grad(E)=29.696 E(BOND)=2262.724 E(ANGL)=1844.891 | | E(DIHE)=2901.025 E(IMPR)=320.962 E(VDW )=799.187 E(ELEC)=-22002.803 | | E(HARM)=0.000 E(CDIH)=13.115 E(NCS )=0.000 E(NOE )=104.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.608 E(kin)=33.671 temperature=1.872 | | Etotal =37.615 grad(E)=0.203 E(BOND)=29.031 E(ANGL)=27.046 | | E(DIHE)=8.170 E(IMPR)=16.001 E(VDW )=35.382 E(ELEC)=39.322 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=7.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6828.541 E(kin)=6770.395 temperature=376.424 | | Etotal =-13598.936 grad(E)=29.858 E(BOND)=2274.370 E(ANGL)=1865.699 | | E(DIHE)=2907.368 E(IMPR)=330.156 E(VDW )=737.153 E(ELEC)=-21833.432 | | E(HARM)=0.000 E(CDIH)=14.446 E(NCS )=0.000 E(NOE )=105.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=198.629 E(kin)=42.989 temperature=2.390 | | Etotal =176.055 grad(E)=0.260 E(BOND)=39.242 E(ANGL)=39.614 | | E(DIHE)=14.029 E(IMPR)=22.578 E(VDW )=82.126 E(ELEC)=187.541 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=9.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.01570 0.01263 -0.01844 ang. mom. [amu A/ps] : 49952.79854 140529.38268-120509.79999 kin. ener. [Kcal/mol] : 0.26900 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7438.722 E(kin)=6268.008 temperature=348.492 | | Etotal =-13706.730 grad(E)=29.592 E(BOND)=2217.741 E(ANGL)=1918.805 | | E(DIHE)=2907.403 E(IMPR)=450.237 E(VDW )=762.156 E(ELEC)=-22073.172 | | E(HARM)=0.000 E(CDIH)=17.620 E(NCS )=0.000 E(NOE )=92.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7924.870 E(kin)=6381.857 temperature=354.822 | | Etotal =-14306.727 grad(E)=28.592 E(BOND)=2151.236 E(ANGL)=1727.782 | | E(DIHE)=2878.432 E(IMPR)=334.025 E(VDW )=786.213 E(ELEC)=-22290.183 | | E(HARM)=0.000 E(CDIH)=14.039 E(NCS )=0.000 E(NOE )=91.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7696.621 E(kin)=6357.107 temperature=353.446 | | Etotal =-14053.728 grad(E)=29.080 E(BOND)=2206.456 E(ANGL)=1763.051 | | E(DIHE)=2900.907 E(IMPR)=346.037 E(VDW )=776.848 E(ELEC)=-22166.504 | | E(HARM)=0.000 E(CDIH)=16.352 E(NCS )=0.000 E(NOE )=103.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.313 E(kin)=35.771 temperature=1.989 | | Etotal =148.994 grad(E)=0.220 E(BOND)=30.609 E(ANGL)=37.693 | | E(DIHE)=15.568 E(IMPR)=34.247 E(VDW )=15.907 E(ELEC)=75.488 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=7.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7927.403 E(kin)=6334.612 temperature=352.196 | | Etotal =-14262.016 grad(E)=28.769 E(BOND)=2172.299 E(ANGL)=1696.600 | | E(DIHE)=2911.633 E(IMPR)=306.599 E(VDW )=793.999 E(ELEC)=-22254.475 | | E(HARM)=0.000 E(CDIH)=15.490 E(NCS )=0.000 E(NOE )=95.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7961.846 E(kin)=6294.141 temperature=349.945 | | Etotal =-14255.988 grad(E)=28.738 E(BOND)=2175.180 E(ANGL)=1732.232 | | E(DIHE)=2902.945 E(IMPR)=321.096 E(VDW )=764.265 E(ELEC)=-22264.447 | | E(HARM)=0.000 E(CDIH)=13.205 E(NCS )=0.000 E(NOE )=99.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.301 E(kin)=25.742 temperature=1.431 | | Etotal =31.089 grad(E)=0.141 E(BOND)=23.590 E(ANGL)=34.255 | | E(DIHE)=10.205 E(IMPR)=14.198 E(VDW )=17.638 E(ELEC)=33.992 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=13.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7829.234 E(kin)=6325.624 temperature=351.696 | | Etotal =-14154.858 grad(E)=28.909 E(BOND)=2190.818 E(ANGL)=1747.641 | | E(DIHE)=2901.926 E(IMPR)=333.566 E(VDW )=770.556 E(ELEC)=-22215.475 | | E(HARM)=0.000 E(CDIH)=14.779 E(NCS )=0.000 E(NOE )=101.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.383 E(kin)=44.298 temperature=2.463 | | Etotal =147.683 grad(E)=0.252 E(BOND)=31.484 E(ANGL)=39.173 | | E(DIHE)=13.202 E(IMPR)=29.030 E(VDW )=17.935 E(ELEC)=76.323 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=11.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7979.421 E(kin)=6374.020 temperature=354.387 | | Etotal =-14353.440 grad(E)=28.506 E(BOND)=2120.814 E(ANGL)=1712.068 | | E(DIHE)=2911.971 E(IMPR)=308.113 E(VDW )=793.062 E(ELEC)=-22317.730 | | E(HARM)=0.000 E(CDIH)=14.147 E(NCS )=0.000 E(NOE )=104.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7951.464 E(kin)=6303.197 temperature=350.449 | | Etotal =-14254.661 grad(E)=28.740 E(BOND)=2162.980 E(ANGL)=1733.812 | | E(DIHE)=2918.950 E(IMPR)=317.973 E(VDW )=805.686 E(ELEC)=-22314.138 | | E(HARM)=0.000 E(CDIH)=14.061 E(NCS )=0.000 E(NOE )=106.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.123 E(kin)=37.339 temperature=2.076 | | Etotal =39.278 grad(E)=0.139 E(BOND)=31.146 E(ANGL)=17.995 | | E(DIHE)=10.180 E(IMPR)=8.198 E(VDW )=27.982 E(ELEC)=43.269 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=7.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7869.977 E(kin)=6318.148 temperature=351.280 | | Etotal =-14188.126 grad(E)=28.853 E(BOND)=2181.538 E(ANGL)=1743.032 | | E(DIHE)=2907.601 E(IMPR)=328.369 E(VDW )=782.266 E(ELEC)=-22248.363 | | E(HARM)=0.000 E(CDIH)=14.539 E(NCS )=0.000 E(NOE )=102.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.552 E(kin)=43.413 temperature=2.414 | | Etotal =131.407 grad(E)=0.235 E(BOND)=34.006 E(ANGL)=34.256 | | E(DIHE)=14.668 E(IMPR)=25.264 E(VDW )=27.380 E(ELEC)=81.674 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=10.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7975.992 E(kin)=6385.028 temperature=354.999 | | Etotal =-14361.020 grad(E)=28.537 E(BOND)=2163.186 E(ANGL)=1701.328 | | E(DIHE)=2913.129 E(IMPR)=316.716 E(VDW )=813.955 E(ELEC)=-22382.364 | | E(HARM)=0.000 E(CDIH)=14.326 E(NCS )=0.000 E(NOE )=98.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7983.045 E(kin)=6294.349 temperature=349.957 | | Etotal =-14277.394 grad(E)=28.714 E(BOND)=2168.202 E(ANGL)=1728.957 | | E(DIHE)=2904.040 E(IMPR)=327.687 E(VDW )=836.569 E(ELEC)=-22362.976 | | E(HARM)=0.000 E(CDIH)=15.402 E(NCS )=0.000 E(NOE )=104.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.566 E(kin)=36.628 temperature=2.036 | | Etotal =39.923 grad(E)=0.190 E(BOND)=25.982 E(ANGL)=29.815 | | E(DIHE)=14.115 E(IMPR)=16.030 E(VDW )=38.303 E(ELEC)=29.893 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=7.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7898.244 E(kin)=6312.198 temperature=350.949 | | Etotal =-14210.443 grad(E)=28.818 E(BOND)=2178.204 E(ANGL)=1739.513 | | E(DIHE)=2906.710 E(IMPR)=328.198 E(VDW )=795.842 E(ELEC)=-22277.016 | | E(HARM)=0.000 E(CDIH)=14.755 E(NCS )=0.000 E(NOE )=103.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.496 E(kin)=43.071 temperature=2.395 | | Etotal =121.834 grad(E)=0.232 E(BOND)=32.702 E(ANGL)=33.756 | | E(DIHE)=14.613 E(IMPR)=23.303 E(VDW )=38.496 E(ELEC)=87.690 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=10.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : -0.02358 0.01510 0.01757 ang. mom. [amu A/ps] : 185364.01799 123628.72775-238964.00566 kin. ener. [Kcal/mol] : 0.39392 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8423.140 E(kin)=5792.936 temperature=322.079 | | Etotal =-14216.077 grad(E)=28.585 E(BOND)=2130.229 E(ANGL)=1752.542 | | E(DIHE)=2913.129 E(IMPR)=443.403 E(VDW )=813.955 E(ELEC)=-22382.364 | | E(HARM)=0.000 E(CDIH)=14.326 E(NCS )=0.000 E(NOE )=98.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8853.066 E(kin)=5923.216 temperature=329.323 | | Etotal =-14776.282 grad(E)=27.722 E(BOND)=2051.511 E(ANGL)=1620.708 | | E(DIHE)=2919.358 E(IMPR)=302.219 E(VDW )=715.445 E(ELEC)=-22500.605 | | E(HARM)=0.000 E(CDIH)=11.859 E(NCS )=0.000 E(NOE )=103.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8656.790 E(kin)=5900.556 temperature=328.063 | | Etotal =-14557.347 grad(E)=28.190 E(BOND)=2079.367 E(ANGL)=1678.678 | | E(DIHE)=2911.557 E(IMPR)=317.804 E(VDW )=796.951 E(ELEC)=-22456.220 | | E(HARM)=0.000 E(CDIH)=13.360 E(NCS )=0.000 E(NOE )=101.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.037 E(kin)=34.311 temperature=1.908 | | Etotal =133.388 grad(E)=0.229 E(BOND)=41.671 E(ANGL)=27.178 | | E(DIHE)=10.182 E(IMPR)=25.376 E(VDW )=26.520 E(ELEC)=56.842 | | E(HARM)=0.000 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=7.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8883.407 E(kin)=5851.445 temperature=325.332 | | Etotal =-14734.852 grad(E)=27.855 E(BOND)=2084.182 E(ANGL)=1660.424 | | E(DIHE)=2904.770 E(IMPR)=305.479 E(VDW )=717.325 E(ELEC)=-22513.660 | | E(HARM)=0.000 E(CDIH)=7.858 E(NCS )=0.000 E(NOE )=98.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8868.532 E(kin)=5847.977 temperature=325.139 | | Etotal =-14716.509 grad(E)=27.923 E(BOND)=2043.988 E(ANGL)=1647.549 | | E(DIHE)=2926.284 E(IMPR)=313.526 E(VDW )=725.625 E(ELEC)=-22490.175 | | E(HARM)=0.000 E(CDIH)=11.818 E(NCS )=0.000 E(NOE )=104.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.887 E(kin)=35.264 temperature=1.961 | | Etotal =37.029 grad(E)=0.172 E(BOND)=44.752 E(ANGL)=26.997 | | E(DIHE)=10.291 E(IMPR)=13.677 E(VDW )=22.903 E(ELEC)=31.106 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=4.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8762.661 E(kin)=5874.267 temperature=326.601 | | Etotal =-14636.928 grad(E)=28.057 E(BOND)=2061.678 E(ANGL)=1663.114 | | E(DIHE)=2918.920 E(IMPR)=315.665 E(VDW )=761.288 E(ELEC)=-22473.198 | | E(HARM)=0.000 E(CDIH)=12.589 E(NCS )=0.000 E(NOE )=103.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.512 E(kin)=43.607 temperature=2.424 | | Etotal =126.154 grad(E)=0.243 E(BOND)=46.717 E(ANGL)=31.241 | | E(DIHE)=12.610 E(IMPR)=20.496 E(VDW )=43.425 E(ELEC)=48.862 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=6.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9012.427 E(kin)=5847.634 temperature=325.120 | | Etotal =-14860.061 grad(E)=27.556 E(BOND)=2012.268 E(ANGL)=1650.361 | | E(DIHE)=2940.653 E(IMPR)=299.401 E(VDW )=789.751 E(ELEC)=-22670.304 | | E(HARM)=0.000 E(CDIH)=9.684 E(NCS )=0.000 E(NOE )=108.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8965.874 E(kin)=5860.390 temperature=325.829 | | Etotal =-14826.264 grad(E)=27.799 E(BOND)=2035.507 E(ANGL)=1634.846 | | E(DIHE)=2910.104 E(IMPR)=298.377 E(VDW )=719.181 E(ELEC)=-22542.660 | | E(HARM)=0.000 E(CDIH)=12.918 E(NCS )=0.000 E(NOE )=105.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.471 E(kin)=38.989 temperature=2.168 | | Etotal =49.449 grad(E)=0.222 E(BOND)=38.873 E(ANGL)=33.351 | | E(DIHE)=7.904 E(IMPR)=6.946 E(VDW )=42.269 E(ELEC)=63.179 | | E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=5.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8830.399 E(kin)=5869.641 temperature=326.344 | | Etotal =-14700.040 grad(E)=27.971 E(BOND)=2052.954 E(ANGL)=1653.691 | | E(DIHE)=2915.982 E(IMPR)=309.902 E(VDW )=747.252 E(ELEC)=-22496.352 | | E(HARM)=0.000 E(CDIH)=12.699 E(NCS )=0.000 E(NOE )=103.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.576 E(kin)=42.629 temperature=2.370 | | Etotal =139.252 grad(E)=0.265 E(BOND)=45.945 E(ANGL)=34.627 | | E(DIHE)=12.004 E(IMPR)=19.041 E(VDW )=47.400 E(ELEC)=63.202 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=6.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9086.493 E(kin)=5852.410 temperature=325.386 | | Etotal =-14938.903 grad(E)=27.922 E(BOND)=2114.916 E(ANGL)=1608.879 | | E(DIHE)=2881.787 E(IMPR)=285.670 E(VDW )=798.163 E(ELEC)=-22747.530 | | E(HARM)=0.000 E(CDIH)=10.484 E(NCS )=0.000 E(NOE )=108.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9049.656 E(kin)=5856.099 temperature=325.591 | | Etotal =-14905.755 grad(E)=27.733 E(BOND)=2043.317 E(ANGL)=1635.683 | | E(DIHE)=2902.649 E(IMPR)=290.288 E(VDW )=823.793 E(ELEC)=-22711.333 | | E(HARM)=0.000 E(CDIH)=11.711 E(NCS )=0.000 E(NOE )=98.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.123 E(kin)=31.104 temperature=1.729 | | Etotal =43.409 grad(E)=0.222 E(BOND)=39.962 E(ANGL)=26.014 | | E(DIHE)=19.503 E(IMPR)=10.483 E(VDW )=15.821 E(ELEC)=39.227 | | E(HARM)=0.000 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=8.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8885.213 E(kin)=5866.256 temperature=326.156 | | Etotal =-14751.469 grad(E)=27.911 E(BOND)=2050.545 E(ANGL)=1649.189 | | E(DIHE)=2912.648 E(IMPR)=304.999 E(VDW )=766.388 E(ELEC)=-22550.097 | | E(HARM)=0.000 E(CDIH)=12.452 E(NCS )=0.000 E(NOE )=102.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.901 E(kin)=40.487 temperature=2.251 | | Etotal =151.490 grad(E)=0.275 E(BOND)=44.720 E(ANGL)=33.604 | | E(DIHE)=15.379 E(IMPR)=19.275 E(VDW )=53.349 E(ELEC)=109.755 | | E(HARM)=0.000 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=7.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : -0.03172 -0.00036 0.03635 ang. mom. [amu A/ps] :-127892.15391 93630.79700 53315.02931 kin. ener. [Kcal/mol] : 0.83915 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9523.639 E(kin)=5288.294 temperature=294.022 | | Etotal =-14811.933 grad(E)=28.008 E(BOND)=2080.910 E(ANGL)=1658.219 | | E(DIHE)=2881.787 E(IMPR)=397.307 E(VDW )=798.163 E(ELEC)=-22747.530 | | E(HARM)=0.000 E(CDIH)=10.484 E(NCS )=0.000 E(NOE )=108.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9922.079 E(kin)=5382.572 temperature=299.263 | | Etotal =-15304.651 grad(E)=27.391 E(BOND)=2037.650 E(ANGL)=1548.856 | | E(DIHE)=2904.946 E(IMPR)=301.698 E(VDW )=856.115 E(ELEC)=-23059.679 | | E(HARM)=0.000 E(CDIH)=7.400 E(NCS )=0.000 E(NOE )=98.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9779.805 E(kin)=5446.690 temperature=302.828 | | Etotal =-15226.495 grad(E)=27.180 E(BOND)=1956.209 E(ANGL)=1563.188 | | E(DIHE)=2905.213 E(IMPR)=309.364 E(VDW )=821.484 E(ELEC)=-22899.769 | | E(HARM)=0.000 E(CDIH)=13.754 E(NCS )=0.000 E(NOE )=104.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.703 E(kin)=50.631 temperature=2.815 | | Etotal =130.558 grad(E)=0.289 E(BOND)=52.113 E(ANGL)=50.223 | | E(DIHE)=14.423 E(IMPR)=18.130 E(VDW )=34.575 E(ELEC)=109.647 | | E(HARM)=0.000 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=8.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10047.451 E(kin)=5374.837 temperature=298.833 | | Etotal =-15422.288 grad(E)=27.003 E(BOND)=2036.950 E(ANGL)=1505.955 | | E(DIHE)=2912.333 E(IMPR)=293.172 E(VDW )=922.428 E(ELEC)=-23198.736 | | E(HARM)=0.000 E(CDIH)=13.246 E(NCS )=0.000 E(NOE )=92.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10001.670 E(kin)=5410.625 temperature=300.823 | | Etotal =-15412.295 grad(E)=26.877 E(BOND)=1943.820 E(ANGL)=1508.820 | | E(DIHE)=2902.770 E(IMPR)=296.724 E(VDW )=882.194 E(ELEC)=-23061.214 | | E(HARM)=0.000 E(CDIH)=12.663 E(NCS )=0.000 E(NOE )=101.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.862 E(kin)=38.371 temperature=2.133 | | Etotal =43.930 grad(E)=0.215 E(BOND)=47.971 E(ANGL)=20.631 | | E(DIHE)=6.126 E(IMPR)=12.784 E(VDW )=20.339 E(ELEC)=52.108 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=6.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9890.738 E(kin)=5428.657 temperature=301.826 | | Etotal =-15319.395 grad(E)=27.028 E(BOND)=1950.014 E(ANGL)=1536.004 | | E(DIHE)=2903.992 E(IMPR)=303.044 E(VDW )=851.839 E(ELEC)=-22980.491 | | E(HARM)=0.000 E(CDIH)=13.209 E(NCS )=0.000 E(NOE )=102.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.232 E(kin)=48.406 temperature=2.691 | | Etotal =134.603 grad(E)=0.297 E(BOND)=50.467 E(ANGL)=47.043 | | E(DIHE)=11.147 E(IMPR)=16.912 E(VDW )=41.545 E(ELEC)=117.835 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=7.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10122.354 E(kin)=5412.829 temperature=300.946 | | Etotal =-15535.183 grad(E)=26.798 E(BOND)=1985.724 E(ANGL)=1496.503 | | E(DIHE)=2911.175 E(IMPR)=280.604 E(VDW )=991.062 E(ELEC)=-23332.435 | | E(HARM)=0.000 E(CDIH)=17.621 E(NCS )=0.000 E(NOE )=114.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10071.682 E(kin)=5405.294 temperature=300.527 | | Etotal =-15476.976 grad(E)=26.798 E(BOND)=1931.799 E(ANGL)=1519.637 | | E(DIHE)=2919.446 E(IMPR)=298.526 E(VDW )=955.795 E(ELEC)=-23219.502 | | E(HARM)=0.000 E(CDIH)=12.707 E(NCS )=0.000 E(NOE )=104.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.260 E(kin)=30.401 temperature=1.690 | | Etotal =43.758 grad(E)=0.172 E(BOND)=54.964 E(ANGL)=22.628 | | E(DIHE)=6.449 E(IMPR)=11.802 E(VDW )=14.108 E(ELEC)=53.661 | | E(HARM)=0.000 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=4.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9951.052 E(kin)=5420.870 temperature=301.393 | | Etotal =-15371.922 grad(E)=26.951 E(BOND)=1943.942 E(ANGL)=1530.548 | | E(DIHE)=2909.143 E(IMPR)=301.538 E(VDW )=886.491 E(ELEC)=-23060.161 | | E(HARM)=0.000 E(CDIH)=13.042 E(NCS )=0.000 E(NOE )=103.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.034 E(kin)=44.626 temperature=2.481 | | Etotal =135.037 grad(E)=0.283 E(BOND)=52.713 E(ANGL)=41.298 | | E(DIHE)=12.238 E(IMPR)=15.545 E(VDW )=60.154 E(ELEC)=151.364 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=6.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10177.336 E(kin)=5483.394 temperature=304.869 | | Etotal =-15660.730 grad(E)=26.444 E(BOND)=1945.467 E(ANGL)=1467.576 | | E(DIHE)=2925.702 E(IMPR)=306.557 E(VDW )=1029.595 E(ELEC)=-23441.534 | | E(HARM)=0.000 E(CDIH)=13.566 E(NCS )=0.000 E(NOE )=92.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10154.032 E(kin)=5404.297 temperature=300.471 | | Etotal =-15558.329 grad(E)=26.687 E(BOND)=1932.804 E(ANGL)=1512.396 | | E(DIHE)=2921.204 E(IMPR)=300.660 E(VDW )=1003.427 E(ELEC)=-23337.991 | | E(HARM)=0.000 E(CDIH)=13.294 E(NCS )=0.000 E(NOE )=95.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.056 E(kin)=34.880 temperature=1.939 | | Etotal =36.269 grad(E)=0.149 E(BOND)=55.316 E(ANGL)=19.074 | | E(DIHE)=9.185 E(IMPR)=17.306 E(VDW )=22.403 E(ELEC)=60.532 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=9.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10001.797 E(kin)=5416.726 temperature=301.162 | | Etotal =-15418.524 grad(E)=26.885 E(BOND)=1941.158 E(ANGL)=1526.010 | | E(DIHE)=2912.158 E(IMPR)=301.319 E(VDW )=915.725 E(ELEC)=-23129.619 | | E(HARM)=0.000 E(CDIH)=13.105 E(NCS )=0.000 E(NOE )=101.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.230 E(kin)=43.003 temperature=2.391 | | Etotal =143.249 grad(E)=0.281 E(BOND)=53.593 E(ANGL)=37.840 | | E(DIHE)=12.677 E(IMPR)=16.008 E(VDW )=73.507 E(ELEC)=180.478 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=8.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.04022 0.00363 -0.01419 ang. mom. [amu A/ps] : 81863.46412 29999.59057 342442.85734 kin. ener. [Kcal/mol] : 0.66058 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10566.486 E(kin)=4978.960 temperature=276.823 | | Etotal =-15545.446 grad(E)=26.638 E(BOND)=1914.316 E(ANGL)=1512.273 | | E(DIHE)=2925.702 E(IMPR)=408.295 E(VDW )=1029.595 E(ELEC)=-23441.534 | | E(HARM)=0.000 E(CDIH)=13.566 E(NCS )=0.000 E(NOE )=92.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10986.488 E(kin)=4992.844 temperature=277.595 | | Etotal =-15979.332 grad(E)=25.716 E(BOND)=1826.187 E(ANGL)=1412.535 | | E(DIHE)=2923.994 E(IMPR)=300.677 E(VDW )=993.224 E(ELEC)=-23561.560 | | E(HARM)=0.000 E(CDIH)=13.810 E(NCS )=0.000 E(NOE )=111.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10832.290 E(kin)=4997.730 temperature=277.867 | | Etotal =-15830.020 grad(E)=26.013 E(BOND)=1842.948 E(ANGL)=1444.010 | | E(DIHE)=2916.989 E(IMPR)=297.335 E(VDW )=976.787 E(ELEC)=-23419.750 | | E(HARM)=0.000 E(CDIH)=13.476 E(NCS )=0.000 E(NOE )=98.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.545 E(kin)=37.596 temperature=2.090 | | Etotal =113.006 grad(E)=0.230 E(BOND)=48.907 E(ANGL)=32.044 | | E(DIHE)=11.180 E(IMPR)=25.384 E(VDW )=22.432 E(ELEC)=61.795 | | E(HARM)=0.000 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=4.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11088.271 E(kin)=4985.392 temperature=277.181 | | Etotal =-16073.663 grad(E)=25.602 E(BOND)=1851.078 E(ANGL)=1410.586 | | E(DIHE)=2940.628 E(IMPR)=268.139 E(VDW )=1043.296 E(ELEC)=-23693.909 | | E(HARM)=0.000 E(CDIH)=8.565 E(NCS )=0.000 E(NOE )=97.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11035.295 E(kin)=4958.573 temperature=275.690 | | Etotal =-15993.868 grad(E)=25.746 E(BOND)=1821.344 E(ANGL)=1406.846 | | E(DIHE)=2958.133 E(IMPR)=278.631 E(VDW )=1002.998 E(ELEC)=-23574.163 | | E(HARM)=0.000 E(CDIH)=10.670 E(NCS )=0.000 E(NOE )=101.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.507 E(kin)=22.414 temperature=1.246 | | Etotal =35.138 grad(E)=0.114 E(BOND)=40.048 E(ANGL)=19.069 | | E(DIHE)=16.954 E(IMPR)=17.608 E(VDW )=36.716 E(ELEC)=71.279 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=6.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10933.792 E(kin)=4978.152 temperature=276.778 | | Etotal =-15911.944 grad(E)=25.880 E(BOND)=1832.146 E(ANGL)=1425.428 | | E(DIHE)=2937.561 E(IMPR)=287.983 E(VDW )=989.893 E(ELEC)=-23496.957 | | E(HARM)=0.000 E(CDIH)=12.073 E(NCS )=0.000 E(NOE )=99.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.762 E(kin)=36.623 temperature=2.036 | | Etotal =117.107 grad(E)=0.225 E(BOND)=45.984 E(ANGL)=32.257 | | E(DIHE)=25.089 E(IMPR)=23.763 E(VDW )=33.127 E(ELEC)=102.032 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=5.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11069.079 E(kin)=4938.915 temperature=274.597 | | Etotal =-16007.993 grad(E)=25.683 E(BOND)=1849.522 E(ANGL)=1421.080 | | E(DIHE)=2938.735 E(IMPR)=258.369 E(VDW )=1030.657 E(ELEC)=-23619.268 | | E(HARM)=0.000 E(CDIH)=9.122 E(NCS )=0.000 E(NOE )=103.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11119.484 E(kin)=4942.706 temperature=274.807 | | Etotal =-16062.189 grad(E)=25.622 E(BOND)=1807.349 E(ANGL)=1408.872 | | E(DIHE)=2932.807 E(IMPR)=278.184 E(VDW )=1000.289 E(ELEC)=-23599.331 | | E(HARM)=0.000 E(CDIH)=11.670 E(NCS )=0.000 E(NOE )=97.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.772 E(kin)=25.192 temperature=1.401 | | Etotal =31.166 grad(E)=0.073 E(BOND)=40.345 E(ANGL)=15.773 | | E(DIHE)=6.194 E(IMPR)=7.686 E(VDW )=20.132 E(ELEC)=38.303 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=5.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10995.689 E(kin)=4966.336 temperature=276.121 | | Etotal =-15962.026 grad(E)=25.794 E(BOND)=1823.880 E(ANGL)=1419.910 | | E(DIHE)=2935.976 E(IMPR)=284.717 E(VDW )=993.358 E(ELEC)=-23531.081 | | E(HARM)=0.000 E(CDIH)=11.939 E(NCS )=0.000 E(NOE )=99.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.465 E(kin)=37.214 temperature=2.069 | | Etotal =120.345 grad(E)=0.224 E(BOND)=45.704 E(ANGL)=28.940 | | E(DIHE)=20.915 E(IMPR)=20.432 E(VDW )=29.845 E(ELEC)=98.785 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=5.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11127.464 E(kin)=4984.837 temperature=277.150 | | Etotal =-16112.301 grad(E)=25.353 E(BOND)=1811.669 E(ANGL)=1399.271 | | E(DIHE)=2905.683 E(IMPR)=288.997 E(VDW )=1084.256 E(ELEC)=-23713.658 | | E(HARM)=0.000 E(CDIH)=13.885 E(NCS )=0.000 E(NOE )=97.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11090.613 E(kin)=4953.921 temperature=275.431 | | Etotal =-16044.535 grad(E)=25.676 E(BOND)=1811.785 E(ANGL)=1424.938 | | E(DIHE)=2917.428 E(IMPR)=283.631 E(VDW )=1037.244 E(ELEC)=-23629.790 | | E(HARM)=0.000 E(CDIH)=13.009 E(NCS )=0.000 E(NOE )=97.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.571 E(kin)=19.081 temperature=1.061 | | Etotal =29.463 grad(E)=0.135 E(BOND)=31.603 E(ANGL)=24.890 | | E(DIHE)=14.668 E(IMPR)=14.094 E(VDW )=34.426 E(ELEC)=52.310 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=4.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11019.420 E(kin)=4963.233 temperature=275.949 | | Etotal =-15982.653 grad(E)=25.765 E(BOND)=1820.857 E(ANGL)=1421.167 | | E(DIHE)=2931.339 E(IMPR)=284.445 E(VDW )=1004.330 E(ELEC)=-23555.758 | | E(HARM)=0.000 E(CDIH)=12.206 E(NCS )=0.000 E(NOE )=98.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.270 E(kin)=34.038 temperature=1.892 | | Etotal =111.156 grad(E)=0.212 E(BOND)=42.939 E(ANGL)=28.067 | | E(DIHE)=21.128 E(IMPR)=19.052 E(VDW )=36.407 E(ELEC)=99.145 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=5.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : -0.02314 -0.01024 -0.03376 ang. mom. [amu A/ps] : 23738.08665-259359.27166 -52001.01845 kin. ener. [Kcal/mol] : 0.64182 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11609.451 E(kin)=4392.745 temperature=244.230 | | Etotal =-16002.195 grad(E)=25.667 E(BOND)=1784.778 E(ANGL)=1446.412 | | E(DIHE)=2905.683 E(IMPR)=378.852 E(VDW )=1084.256 E(ELEC)=-23713.658 | | E(HARM)=0.000 E(CDIH)=13.885 E(NCS )=0.000 E(NOE )=97.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11996.578 E(kin)=4516.652 temperature=251.120 | | Etotal =-16513.230 grad(E)=24.680 E(BOND)=1766.178 E(ANGL)=1333.762 | | E(DIHE)=2929.804 E(IMPR)=265.595 E(VDW )=1184.487 E(ELEC)=-24113.888 | | E(HARM)=0.000 E(CDIH)=11.744 E(NCS )=0.000 E(NOE )=109.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11812.292 E(kin)=4546.096 temperature=252.757 | | Etotal =-16358.388 grad(E)=25.086 E(BOND)=1768.042 E(ANGL)=1345.027 | | E(DIHE)=2927.435 E(IMPR)=276.018 E(VDW )=1065.063 E(ELEC)=-23852.359 | | E(HARM)=0.000 E(CDIH)=12.169 E(NCS )=0.000 E(NOE )=100.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.989 E(kin)=39.374 temperature=2.189 | | Etotal =126.818 grad(E)=0.321 E(BOND)=31.420 E(ANGL)=34.678 | | E(DIHE)=13.851 E(IMPR)=19.424 E(VDW )=53.266 E(ELEC)=123.726 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=6.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12220.741 E(kin)=4536.505 temperature=252.223 | | Etotal =-16757.246 grad(E)=24.308 E(BOND)=1735.318 E(ANGL)=1255.050 | | E(DIHE)=2925.845 E(IMPR)=267.599 E(VDW )=1099.180 E(ELEC)=-24160.679 | | E(HARM)=0.000 E(CDIH)=11.949 E(NCS )=0.000 E(NOE )=108.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12105.516 E(kin)=4524.104 temperature=251.534 | | Etotal =-16629.620 grad(E)=24.722 E(BOND)=1749.457 E(ANGL)=1302.550 | | E(DIHE)=2924.045 E(IMPR)=263.575 E(VDW )=1193.753 E(ELEC)=-24170.302 | | E(HARM)=0.000 E(CDIH)=10.071 E(NCS )=0.000 E(NOE )=97.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.517 E(kin)=30.636 temperature=1.703 | | Etotal =78.943 grad(E)=0.262 E(BOND)=29.286 E(ANGL)=28.418 | | E(DIHE)=8.485 E(IMPR)=9.773 E(VDW )=29.313 E(ELEC)=56.860 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=4.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11958.904 E(kin)=4535.100 temperature=252.145 | | Etotal =-16494.004 grad(E)=24.904 E(BOND)=1758.750 E(ANGL)=1323.788 | | E(DIHE)=2925.740 E(IMPR)=269.796 E(VDW )=1129.408 E(ELEC)=-24011.330 | | E(HARM)=0.000 E(CDIH)=11.120 E(NCS )=0.000 E(NOE )=98.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.480 E(kin)=36.951 temperature=2.054 | | Etotal =171.899 grad(E)=0.345 E(BOND)=31.762 E(ANGL)=38.160 | | E(DIHE)=11.610 E(IMPR)=16.587 E(VDW )=77.386 E(ELEC)=185.856 | | E(HARM)=0.000 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=5.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12201.829 E(kin)=4449.098 temperature=247.364 | | Etotal =-16650.926 grad(E)=24.932 E(BOND)=1724.796 E(ANGL)=1288.444 | | E(DIHE)=2898.545 E(IMPR)=268.475 E(VDW )=1148.844 E(ELEC)=-24115.004 | | E(HARM)=0.000 E(CDIH)=18.889 E(NCS )=0.000 E(NOE )=116.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12198.912 E(kin)=4493.152 temperature=249.813 | | Etotal =-16692.063 grad(E)=24.619 E(BOND)=1729.618 E(ANGL)=1284.483 | | E(DIHE)=2922.708 E(IMPR)=261.110 E(VDW )=1131.004 E(ELEC)=-24134.829 | | E(HARM)=0.000 E(CDIH)=10.041 E(NCS )=0.000 E(NOE )=103.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.061 E(kin)=31.843 temperature=1.770 | | Etotal =35.179 grad(E)=0.286 E(BOND)=26.501 E(ANGL)=27.075 | | E(DIHE)=12.117 E(IMPR)=7.320 E(VDW )=14.317 E(ELEC)=36.745 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=7.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12038.907 E(kin)=4521.117 temperature=251.368 | | Etotal =-16560.024 grad(E)=24.809 E(BOND)=1749.039 E(ANGL)=1310.686 | | E(DIHE)=2924.729 E(IMPR)=266.901 E(VDW )=1129.940 E(ELEC)=-24052.497 | | E(HARM)=0.000 E(CDIH)=10.760 E(NCS )=0.000 E(NOE )=100.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.078 E(kin)=40.488 temperature=2.251 | | Etotal =169.791 grad(E)=0.353 E(BOND)=33.094 E(ANGL)=39.477 | | E(DIHE)=11.868 E(IMPR)=14.766 E(VDW )=63.728 E(ELEC)=163.914 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=6.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12247.968 E(kin)=4488.126 temperature=249.534 | | Etotal =-16736.095 grad(E)=24.807 E(BOND)=1724.941 E(ANGL)=1276.555 | | E(DIHE)=2917.145 E(IMPR)=296.217 E(VDW )=1200.829 E(ELEC)=-24259.642 | | E(HARM)=0.000 E(CDIH)=8.162 E(NCS )=0.000 E(NOE )=99.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12246.690 E(kin)=4503.578 temperature=250.393 | | Etotal =-16750.268 grad(E)=24.593 E(BOND)=1737.977 E(ANGL)=1284.226 | | E(DIHE)=2918.045 E(IMPR)=258.014 E(VDW )=1139.964 E(ELEC)=-24200.914 | | E(HARM)=0.000 E(CDIH)=12.468 E(NCS )=0.000 E(NOE )=99.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.740 E(kin)=29.062 temperature=1.616 | | Etotal =30.420 grad(E)=0.203 E(BOND)=24.998 E(ANGL)=30.224 | | E(DIHE)=8.793 E(IMPR)=13.340 E(VDW )=61.522 E(ELEC)=84.591 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=6.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12090.853 E(kin)=4516.732 temperature=251.124 | | Etotal =-16607.585 grad(E)=24.755 E(BOND)=1746.273 E(ANGL)=1304.071 | | E(DIHE)=2923.058 E(IMPR)=264.679 E(VDW )=1132.446 E(ELEC)=-24089.601 | | E(HARM)=0.000 E(CDIH)=11.187 E(NCS )=0.000 E(NOE )=100.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=184.914 E(kin)=38.708 temperature=2.152 | | Etotal =169.232 grad(E)=0.335 E(BOND)=31.632 E(ANGL)=39.096 | | E(DIHE)=11.547 E(IMPR)=14.927 E(VDW )=63.333 E(ELEC)=161.462 | | E(HARM)=0.000 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=6.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.01858 0.03541 0.01184 ang. mom. [amu A/ps] :-111030.45204 112649.07206 225782.48107 kin. ener. [Kcal/mol] : 0.62722 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12543.639 E(kin)=4084.329 temperature=227.083 | | Etotal =-16627.968 grad(E)=25.348 E(BOND)=1699.321 E(ANGL)=1317.773 | | E(DIHE)=2917.145 E(IMPR)=388.747 E(VDW )=1200.829 E(ELEC)=-24259.642 | | E(HARM)=0.000 E(CDIH)=8.162 E(NCS )=0.000 E(NOE )=99.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13130.076 E(kin)=4093.729 temperature=227.606 | | Etotal =-17223.804 grad(E)=23.920 E(BOND)=1634.570 E(ANGL)=1178.159 | | E(DIHE)=2908.664 E(IMPR)=236.413 E(VDW )=1191.871 E(ELEC)=-24494.645 | | E(HARM)=0.000 E(CDIH)=13.525 E(NCS )=0.000 E(NOE )=107.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12928.402 E(kin)=4118.566 temperature=228.986 | | Etotal =-17046.968 grad(E)=24.205 E(BOND)=1674.242 E(ANGL)=1227.346 | | E(DIHE)=2925.312 E(IMPR)=259.609 E(VDW )=1150.085 E(ELEC)=-24395.006 | | E(HARM)=0.000 E(CDIH)=12.424 E(NCS )=0.000 E(NOE )=99.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=176.145 E(kin)=50.800 temperature=2.824 | | Etotal =143.049 grad(E)=0.393 E(BOND)=37.559 E(ANGL)=42.191 | | E(DIHE)=7.425 E(IMPR)=26.253 E(VDW )=28.004 E(ELEC)=72.580 | | E(HARM)=0.000 E(CDIH)=2.997 E(NCS )=0.000 E(NOE )=6.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13261.046 E(kin)=4043.960 temperature=224.838 | | Etotal =-17305.005 grad(E)=23.780 E(BOND)=1667.526 E(ANGL)=1226.559 | | E(DIHE)=2919.766 E(IMPR)=251.605 E(VDW )=1217.732 E(ELEC)=-24694.778 | | E(HARM)=0.000 E(CDIH)=8.914 E(NCS )=0.000 E(NOE )=97.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13172.502 E(kin)=4061.750 temperature=225.828 | | Etotal =-17234.251 grad(E)=23.856 E(BOND)=1658.394 E(ANGL)=1188.375 | | E(DIHE)=2914.258 E(IMPR)=250.143 E(VDW )=1231.544 E(ELEC)=-24586.860 | | E(HARM)=0.000 E(CDIH)=10.505 E(NCS )=0.000 E(NOE )=99.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.889 E(kin)=28.489 temperature=1.584 | | Etotal =59.231 grad(E)=0.240 E(BOND)=29.280 E(ANGL)=21.655 | | E(DIHE)=9.045 E(IMPR)=9.226 E(VDW )=19.794 E(ELEC)=64.952 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=3.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13050.452 E(kin)=4090.158 temperature=227.407 | | Etotal =-17140.610 grad(E)=24.030 E(BOND)=1666.318 E(ANGL)=1207.860 | | E(DIHE)=2919.785 E(IMPR)=254.876 E(VDW )=1190.815 E(ELEC)=-24490.933 | | E(HARM)=0.000 E(CDIH)=11.464 E(NCS )=0.000 E(NOE )=99.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.124 E(kin)=50.031 temperature=2.782 | | Etotal =144.064 grad(E)=0.370 E(BOND)=34.594 E(ANGL)=38.784 | | E(DIHE)=9.951 E(IMPR)=20.238 E(VDW )=47.402 E(ELEC)=118.090 | | E(HARM)=0.000 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=4.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13298.169 E(kin)=4073.261 temperature=226.468 | | Etotal =-17371.430 grad(E)=23.482 E(BOND)=1650.479 E(ANGL)=1195.081 | | E(DIHE)=2913.209 E(IMPR)=237.124 E(VDW )=1334.220 E(ELEC)=-24815.598 | | E(HARM)=0.000 E(CDIH)=10.787 E(NCS )=0.000 E(NOE )=103.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13288.133 E(kin)=4051.629 temperature=225.265 | | Etotal =-17339.762 grad(E)=23.687 E(BOND)=1649.108 E(ANGL)=1179.948 | | E(DIHE)=2911.452 E(IMPR)=244.508 E(VDW )=1289.091 E(ELEC)=-24724.826 | | E(HARM)=0.000 E(CDIH)=10.554 E(NCS )=0.000 E(NOE )=100.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.107 E(kin)=26.027 temperature=1.447 | | Etotal =26.602 grad(E)=0.143 E(BOND)=23.938 E(ANGL)=19.069 | | E(DIHE)=5.365 E(IMPR)=8.754 E(VDW )=29.286 E(ELEC)=43.946 | | E(HARM)=0.000 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=5.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13129.679 E(kin)=4077.315 temperature=226.693 | | Etotal =-17206.994 grad(E)=23.916 E(BOND)=1660.582 E(ANGL)=1198.556 | | E(DIHE)=2917.007 E(IMPR)=251.420 E(VDW )=1223.573 E(ELEC)=-24568.897 | | E(HARM)=0.000 E(CDIH)=11.161 E(NCS )=0.000 E(NOE )=99.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=183.127 E(kin)=47.164 temperature=2.622 | | Etotal =151.281 grad(E)=0.352 E(BOND)=32.476 E(ANGL)=36.016 | | E(DIHE)=9.541 E(IMPR)=17.957 E(VDW )=62.691 E(ELEC)=148.652 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=5.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13378.396 E(kin)=4050.608 temperature=225.208 | | Etotal =-17429.004 grad(E)=23.721 E(BOND)=1662.662 E(ANGL)=1174.330 | | E(DIHE)=2902.413 E(IMPR)=238.033 E(VDW )=1334.957 E(ELEC)=-24859.877 | | E(HARM)=0.000 E(CDIH)=14.048 E(NCS )=0.000 E(NOE )=104.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13324.447 E(kin)=4056.929 temperature=225.560 | | Etotal =-17381.376 grad(E)=23.653 E(BOND)=1649.106 E(ANGL)=1164.905 | | E(DIHE)=2908.760 E(IMPR)=250.857 E(VDW )=1329.353 E(ELEC)=-24793.373 | | E(HARM)=0.000 E(CDIH)=10.448 E(NCS )=0.000 E(NOE )=98.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.275 E(kin)=19.838 temperature=1.103 | | Etotal =35.774 grad(E)=0.156 E(BOND)=27.757 E(ANGL)=17.604 | | E(DIHE)=5.288 E(IMPR)=11.244 E(VDW )=20.865 E(ELEC)=48.119 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=3.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13178.371 E(kin)=4072.218 temperature=226.410 | | Etotal =-17250.589 grad(E)=23.850 E(BOND)=1657.713 E(ANGL)=1190.143 | | E(DIHE)=2914.945 E(IMPR)=251.279 E(VDW )=1250.018 E(ELEC)=-24625.016 | | E(HARM)=0.000 E(CDIH)=10.983 E(NCS )=0.000 E(NOE )=99.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=180.032 E(kin)=42.949 temperature=2.388 | | Etotal =152.270 grad(E)=0.335 E(BOND)=31.754 E(ANGL)=35.534 | | E(DIHE)=9.382 E(IMPR)=16.538 E(VDW )=71.794 E(ELEC)=163.095 | | E(HARM)=0.000 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=4.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.02315 -0.00730 0.02605 ang. mom. [amu A/ps] : 3369.58072 36141.78230 45621.43488 kin. ener. [Kcal/mol] : 0.45705 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13801.327 E(kin)=3589.794 temperature=199.587 | | Etotal =-17391.121 grad(E)=23.873 E(BOND)=1639.818 E(ANGL)=1215.658 | | E(DIHE)=2902.413 E(IMPR)=257.433 E(VDW )=1334.957 E(ELEC)=-24859.877 | | E(HARM)=0.000 E(CDIH)=14.048 E(NCS )=0.000 E(NOE )=104.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14265.160 E(kin)=3633.233 temperature=202.003 | | Etotal =-17898.393 grad(E)=22.482 E(BOND)=1554.929 E(ANGL)=1092.136 | | E(DIHE)=2900.684 E(IMPR)=220.517 E(VDW )=1373.798 E(ELEC)=-25154.761 | | E(HARM)=0.000 E(CDIH)=8.941 E(NCS )=0.000 E(NOE )=105.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14067.447 E(kin)=3653.958 temperature=203.155 | | Etotal =-17721.405 grad(E)=22.983 E(BOND)=1574.899 E(ANGL)=1120.352 | | E(DIHE)=2896.653 E(IMPR)=234.657 E(VDW )=1337.395 E(ELEC)=-24993.551 | | E(HARM)=0.000 E(CDIH)=10.182 E(NCS )=0.000 E(NOE )=98.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.109 E(kin)=28.071 temperature=1.561 | | Etotal =133.029 grad(E)=0.289 E(BOND)=40.734 E(ANGL)=25.840 | | E(DIHE)=7.803 E(IMPR)=9.138 E(VDW )=22.603 E(ELEC)=89.515 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=3.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14346.759 E(kin)=3573.385 temperature=198.675 | | Etotal =-17920.144 grad(E)=22.384 E(BOND)=1594.960 E(ANGL)=1061.759 | | E(DIHE)=2920.582 E(IMPR)=218.115 E(VDW )=1298.549 E(ELEC)=-25116.589 | | E(HARM)=0.000 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=96.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14331.042 E(kin)=3605.438 temperature=200.457 | | Etotal =-17936.480 grad(E)=22.610 E(BOND)=1554.050 E(ANGL)=1081.523 | | E(DIHE)=2915.622 E(IMPR)=224.323 E(VDW )=1311.860 E(ELEC)=-25133.719 | | E(HARM)=0.000 E(CDIH)=9.750 E(NCS )=0.000 E(NOE )=100.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.514 E(kin)=28.441 temperature=1.581 | | Etotal =31.640 grad(E)=0.189 E(BOND)=32.847 E(ANGL)=26.636 | | E(DIHE)=7.906 E(IMPR)=9.774 E(VDW )=16.955 E(ELEC)=31.655 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=4.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14199.244 E(kin)=3629.698 temperature=201.806 | | Etotal =-17828.942 grad(E)=22.796 E(BOND)=1564.475 E(ANGL)=1100.938 | | E(DIHE)=2906.137 E(IMPR)=229.490 E(VDW )=1324.627 E(ELEC)=-25063.635 | | E(HARM)=0.000 E(CDIH)=9.966 E(NCS )=0.000 E(NOE )=99.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.674 E(kin)=37.242 temperature=2.071 | | Etotal =144.614 grad(E)=0.307 E(BOND)=38.441 E(ANGL)=32.642 | | E(DIHE)=12.314 E(IMPR)=10.780 E(VDW )=23.710 E(ELEC)=97.053 | | E(HARM)=0.000 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=4.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14340.548 E(kin)=3612.439 temperature=200.847 | | Etotal =-17952.988 grad(E)=22.412 E(BOND)=1566.316 E(ANGL)=1070.940 | | E(DIHE)=2896.535 E(IMPR)=224.032 E(VDW )=1273.094 E(ELEC)=-25099.724 | | E(HARM)=0.000 E(CDIH)=10.314 E(NCS )=0.000 E(NOE )=105.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14331.321 E(kin)=3597.714 temperature=200.028 | | Etotal =-17929.035 grad(E)=22.586 E(BOND)=1546.181 E(ANGL)=1070.048 | | E(DIHE)=2911.284 E(IMPR)=222.808 E(VDW )=1306.097 E(ELEC)=-25091.754 | | E(HARM)=0.000 E(CDIH)=7.737 E(NCS )=0.000 E(NOE )=98.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.403 E(kin)=26.364 temperature=1.466 | | Etotal =28.972 grad(E)=0.244 E(BOND)=35.492 E(ANGL)=17.440 | | E(DIHE)=7.647 E(IMPR)=8.509 E(VDW )=37.103 E(ELEC)=40.628 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=8.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14243.270 E(kin)=3619.037 temperature=201.213 | | Etotal =-17862.306 grad(E)=22.726 E(BOND)=1558.377 E(ANGL)=1090.641 | | E(DIHE)=2907.853 E(IMPR)=227.263 E(VDW )=1318.450 E(ELEC)=-25073.008 | | E(HARM)=0.000 E(CDIH)=9.223 E(NCS )=0.000 E(NOE )=98.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.340 E(kin)=37.198 temperature=2.068 | | Etotal =128.251 grad(E)=0.304 E(BOND)=38.463 E(ANGL)=31.996 | | E(DIHE)=11.246 E(IMPR)=10.561 E(VDW )=30.166 E(ELEC)=83.698 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=5.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14358.264 E(kin)=3593.991 temperature=199.821 | | Etotal =-17952.255 grad(E)=22.534 E(BOND)=1568.942 E(ANGL)=1075.251 | | E(DIHE)=2900.417 E(IMPR)=249.874 E(VDW )=1270.235 E(ELEC)=-25117.071 | | E(HARM)=0.000 E(CDIH)=8.888 E(NCS )=0.000 E(NOE )=91.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14354.408 E(kin)=3599.304 temperature=200.116 | | Etotal =-17953.712 grad(E)=22.521 E(BOND)=1544.073 E(ANGL)=1078.342 | | E(DIHE)=2901.983 E(IMPR)=226.243 E(VDW )=1259.374 E(ELEC)=-25069.783 | | E(HARM)=0.000 E(CDIH)=10.098 E(NCS )=0.000 E(NOE )=95.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.847 E(kin)=19.509 temperature=1.085 | | Etotal =21.693 grad(E)=0.195 E(BOND)=30.063 E(ANGL)=18.203 | | E(DIHE)=6.692 E(IMPR)=12.241 E(VDW )=15.299 E(ELEC)=28.063 | | E(HARM)=0.000 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=6.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14271.054 E(kin)=3614.103 temperature=200.939 | | Etotal =-17885.158 grad(E)=22.675 E(BOND)=1554.801 E(ANGL)=1087.566 | | E(DIHE)=2906.385 E(IMPR)=227.008 E(VDW )=1303.681 E(ELEC)=-25072.202 | | E(HARM)=0.000 E(CDIH)=9.442 E(NCS )=0.000 E(NOE )=98.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.725 E(kin)=34.726 temperature=1.931 | | Etotal =118.408 grad(E)=0.295 E(BOND)=37.066 E(ANGL)=29.648 | | E(DIHE)=10.607 E(IMPR)=11.014 E(VDW )=37.355 E(ELEC)=73.844 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=6.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.02582 -0.00217 -0.02707 ang. mom. [amu A/ps] : 170748.94810 -41688.96709-251731.37102 kin. ener. [Kcal/mol] : 0.50630 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14736.460 E(kin)=3191.544 temperature=177.445 | | Etotal =-17928.004 grad(E)=22.599 E(BOND)=1548.688 E(ANGL)=1111.122 | | E(DIHE)=2900.417 E(IMPR)=258.508 E(VDW )=1270.235 E(ELEC)=-25117.071 | | E(HARM)=0.000 E(CDIH)=8.888 E(NCS )=0.000 E(NOE )=91.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15287.063 E(kin)=3154.528 temperature=175.387 | | Etotal =-18441.591 grad(E)=21.209 E(BOND)=1511.901 E(ANGL)=1003.945 | | E(DIHE)=2891.196 E(IMPR)=199.177 E(VDW )=1347.558 E(ELEC)=-25511.259 | | E(HARM)=0.000 E(CDIH)=10.180 E(NCS )=0.000 E(NOE )=105.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15065.398 E(kin)=3213.711 temperature=178.678 | | Etotal =-18279.109 grad(E)=21.443 E(BOND)=1467.827 E(ANGL)=1023.077 | | E(DIHE)=2909.697 E(IMPR)=205.566 E(VDW )=1277.655 E(ELEC)=-25268.021 | | E(HARM)=0.000 E(CDIH)=9.415 E(NCS )=0.000 E(NOE )=95.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.091 E(kin)=34.149 temperature=1.899 | | Etotal =136.267 grad(E)=0.342 E(BOND)=36.206 E(ANGL)=22.278 | | E(DIHE)=8.583 E(IMPR)=11.818 E(VDW )=32.545 E(ELEC)=127.739 | | E(HARM)=0.000 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=4.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15435.529 E(kin)=3183.799 temperature=177.015 | | Etotal =-18619.328 grad(E)=20.555 E(BOND)=1472.969 E(ANGL)=957.234 | | E(DIHE)=2913.228 E(IMPR)=187.683 E(VDW )=1395.143 E(ELEC)=-25646.113 | | E(HARM)=0.000 E(CDIH)=8.937 E(NCS )=0.000 E(NOE )=91.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15352.144 E(kin)=3165.754 temperature=176.011 | | Etotal =-18517.898 grad(E)=20.993 E(BOND)=1444.563 E(ANGL)=970.544 | | E(DIHE)=2902.760 E(IMPR)=201.225 E(VDW )=1427.072 E(ELEC)=-25564.552 | | E(HARM)=0.000 E(CDIH)=6.894 E(NCS )=0.000 E(NOE )=93.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.997 E(kin)=15.505 temperature=0.862 | | Etotal =48.215 grad(E)=0.196 E(BOND)=39.323 E(ANGL)=17.184 | | E(DIHE)=6.892 E(IMPR)=7.312 E(VDW )=31.702 E(ELEC)=58.551 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=5.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15208.771 E(kin)=3189.732 temperature=177.345 | | Etotal =-18398.504 grad(E)=21.218 E(BOND)=1456.195 E(ANGL)=996.810 | | E(DIHE)=2906.228 E(IMPR)=203.395 E(VDW )=1352.363 E(ELEC)=-25416.287 | | E(HARM)=0.000 E(CDIH)=8.154 E(NCS )=0.000 E(NOE )=94.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.671 E(kin)=35.752 temperature=1.988 | | Etotal =157.168 grad(E)=0.358 E(BOND)=39.546 E(ANGL)=32.951 | | E(DIHE)=8.522 E(IMPR)=10.064 E(VDW )=81.323 E(ELEC)=178.481 | | E(HARM)=0.000 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=5.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15427.534 E(kin)=3124.980 temperature=173.744 | | Etotal =-18552.513 grad(E)=20.755 E(BOND)=1477.745 E(ANGL)=954.419 | | E(DIHE)=2902.945 E(IMPR)=196.776 E(VDW )=1448.221 E(ELEC)=-25644.088 | | E(HARM)=0.000 E(CDIH)=11.501 E(NCS )=0.000 E(NOE )=99.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15446.159 E(kin)=3145.211 temperature=174.869 | | Etotal =-18591.369 grad(E)=20.843 E(BOND)=1430.717 E(ANGL)=955.216 | | E(DIHE)=2911.270 E(IMPR)=198.292 E(VDW )=1450.341 E(ELEC)=-25642.467 | | E(HARM)=0.000 E(CDIH)=9.112 E(NCS )=0.000 E(NOE )=96.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.919 E(kin)=18.308 temperature=1.018 | | Etotal =21.404 grad(E)=0.209 E(BOND)=37.076 E(ANGL)=15.721 | | E(DIHE)=5.594 E(IMPR)=8.925 E(VDW )=16.920 E(ELEC)=34.970 | | E(HARM)=0.000 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=3.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15287.900 E(kin)=3174.892 temperature=176.520 | | Etotal =-18462.792 grad(E)=21.093 E(BOND)=1447.702 E(ANGL)=982.946 | | E(DIHE)=2907.909 E(IMPR)=201.694 E(VDW )=1385.023 E(ELEC)=-25491.680 | | E(HARM)=0.000 E(CDIH)=8.474 E(NCS )=0.000 E(NOE )=95.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=187.160 E(kin)=37.475 temperature=2.084 | | Etotal =157.755 grad(E)=0.362 E(BOND)=40.559 E(ANGL)=34.506 | | E(DIHE)=8.031 E(IMPR)=9.993 E(VDW )=81.472 E(ELEC)=181.695 | | E(HARM)=0.000 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=4.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15448.346 E(kin)=3168.868 temperature=176.185 | | Etotal =-18617.214 grad(E)=20.679 E(BOND)=1455.807 E(ANGL)=965.361 | | E(DIHE)=2901.007 E(IMPR)=202.091 E(VDW )=1442.753 E(ELEC)=-25694.433 | | E(HARM)=0.000 E(CDIH)=7.742 E(NCS )=0.000 E(NOE )=102.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15428.402 E(kin)=3151.389 temperature=175.213 | | Etotal =-18579.791 grad(E)=20.839 E(BOND)=1434.545 E(ANGL)=978.152 | | E(DIHE)=2902.941 E(IMPR)=200.782 E(VDW )=1401.867 E(ELEC)=-25597.733 | | E(HARM)=0.000 E(CDIH)=7.636 E(NCS )=0.000 E(NOE )=92.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.171 E(kin)=19.164 temperature=1.065 | | Etotal =22.829 grad(E)=0.127 E(BOND)=41.667 E(ANGL)=15.266 | | E(DIHE)=3.752 E(IMPR)=6.627 E(VDW )=29.195 E(ELEC)=54.972 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=5.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15323.026 E(kin)=3169.016 temperature=176.193 | | Etotal =-18492.042 grad(E)=21.029 E(BOND)=1444.413 E(ANGL)=981.747 | | E(DIHE)=2906.667 E(IMPR)=201.466 E(VDW )=1389.234 E(ELEC)=-25518.193 | | E(HARM)=0.000 E(CDIH)=8.264 E(NCS )=0.000 E(NOE )=94.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.252 E(kin)=35.336 temperature=1.965 | | Etotal =146.157 grad(E)=0.339 E(BOND)=41.234 E(ANGL)=30.913 | | E(DIHE)=7.518 E(IMPR)=9.275 E(VDW )=72.419 E(ELEC)=166.205 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=5.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.04453 -0.01829 0.01889 ang. mom. [amu A/ps] : 42939.61332 95188.42173-255190.83415 kin. ener. [Kcal/mol] : 0.96408 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15877.425 E(kin)=2705.699 temperature=150.433 | | Etotal =-18583.124 grad(E)=20.810 E(BOND)=1445.551 E(ANGL)=1002.184 | | E(DIHE)=2901.007 E(IMPR)=209.615 E(VDW )=1442.753 E(ELEC)=-25694.433 | | E(HARM)=0.000 E(CDIH)=7.742 E(NCS )=0.000 E(NOE )=102.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16328.408 E(kin)=2718.104 temperature=151.123 | | Etotal =-19046.512 grad(E)=19.616 E(BOND)=1378.864 E(ANGL)=871.423 | | E(DIHE)=2901.957 E(IMPR)=193.396 E(VDW )=1399.434 E(ELEC)=-25895.313 | | E(HARM)=0.000 E(CDIH)=12.216 E(NCS )=0.000 E(NOE )=91.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16168.993 E(kin)=2753.016 temperature=153.064 | | Etotal =-18922.009 grad(E)=19.867 E(BOND)=1360.967 E(ANGL)=907.108 | | E(DIHE)=2904.969 E(IMPR)=191.459 E(VDW )=1411.375 E(ELEC)=-25797.671 | | E(HARM)=0.000 E(CDIH)=7.871 E(NCS )=0.000 E(NOE )=91.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.348 E(kin)=35.952 temperature=1.999 | | Etotal =115.704 grad(E)=0.336 E(BOND)=37.124 E(ANGL)=32.825 | | E(DIHE)=3.991 E(IMPR)=7.386 E(VDW )=12.564 E(ELEC)=68.135 | | E(HARM)=0.000 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=5.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16440.683 E(kin)=2713.839 temperature=150.886 | | Etotal =-19154.523 grad(E)=19.239 E(BOND)=1376.312 E(ANGL)=866.426 | | E(DIHE)=2912.531 E(IMPR)=177.252 E(VDW )=1573.263 E(ELEC)=-26151.821 | | E(HARM)=0.000 E(CDIH)=7.528 E(NCS )=0.000 E(NOE )=83.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16407.236 E(kin)=2711.190 temperature=150.738 | | Etotal =-19118.426 grad(E)=19.425 E(BOND)=1338.051 E(ANGL)=867.766 | | E(DIHE)=2905.104 E(IMPR)=182.633 E(VDW )=1489.467 E(ELEC)=-26003.600 | | E(HARM)=0.000 E(CDIH)=7.083 E(NCS )=0.000 E(NOE )=95.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.996 E(kin)=20.069 temperature=1.116 | | Etotal =29.275 grad(E)=0.173 E(BOND)=33.889 E(ANGL)=14.064 | | E(DIHE)=6.030 E(IMPR)=9.944 E(VDW )=57.070 E(ELEC)=86.091 | | E(HARM)=0.000 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=5.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16288.115 E(kin)=2732.103 temperature=151.901 | | Etotal =-19020.218 grad(E)=19.646 E(BOND)=1349.509 E(ANGL)=887.437 | | E(DIHE)=2905.036 E(IMPR)=187.046 E(VDW )=1450.421 E(ELEC)=-25900.635 | | E(HARM)=0.000 E(CDIH)=7.477 E(NCS )=0.000 E(NOE )=93.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.239 E(kin)=35.847 temperature=1.993 | | Etotal =129.488 grad(E)=0.347 E(BOND)=37.345 E(ANGL)=32.009 | | E(DIHE)=5.114 E(IMPR)=9.808 E(VDW )=56.851 E(ELEC)=128.952 | | E(HARM)=0.000 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=5.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 814439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16465.143 E(kin)=2721.141 temperature=151.292 | | Etotal =-19186.285 grad(E)=19.308 E(BOND)=1334.472 E(ANGL)=865.816 | | E(DIHE)=2904.281 E(IMPR)=180.259 E(VDW )=1542.840 E(ELEC)=-26116.081 | | E(HARM)=0.000 E(CDIH)=8.202 E(NCS )=0.000 E(NOE )=93.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16449.322 E(kin)=2701.416 temperature=150.195 | | Etotal =-19150.738 grad(E)=19.350 E(BOND)=1333.560 E(ANGL)=853.755 | | E(DIHE)=2905.328 E(IMPR)=180.144 E(VDW )=1542.739 E(ELEC)=-26062.555 | | E(HARM)=0.000 E(CDIH)=7.959 E(NCS )=0.000 E(NOE )=88.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.142 E(kin)=14.530 temperature=0.808 | | Etotal =17.045 grad(E)=0.131 E(BOND)=38.103 E(ANGL)=13.669 | | E(DIHE)=3.360 E(IMPR)=5.391 E(VDW )=23.403 E(ELEC)=39.349 | | E(HARM)=0.000 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=4.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16341.850 E(kin)=2721.874 temperature=151.332 | | Etotal =-19063.724 grad(E)=19.548 E(BOND)=1344.193 E(ANGL)=876.210 | | E(DIHE)=2905.134 E(IMPR)=184.745 E(VDW )=1481.194 E(ELEC)=-25954.608 | | E(HARM)=0.000 E(CDIH)=7.638 E(NCS )=0.000 E(NOE )=91.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.264 E(kin)=33.709 temperature=1.874 | | Etotal =122.721 grad(E)=0.325 E(BOND)=38.344 E(ANGL)=31.582 | | E(DIHE)=4.606 E(IMPR)=9.187 E(VDW )=65.048 E(ELEC)=132.016 | | E(HARM)=0.000 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=5.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16428.038 E(kin)=2684.633 temperature=149.262 | | Etotal =-19112.671 grad(E)=19.455 E(BOND)=1359.763 E(ANGL)=875.975 | | E(DIHE)=2902.537 E(IMPR)=178.340 E(VDW )=1586.625 E(ELEC)=-26116.072 | | E(HARM)=0.000 E(CDIH)=8.271 E(NCS )=0.000 E(NOE )=91.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16454.036 E(kin)=2692.477 temperature=149.698 | | Etotal =-19146.514 grad(E)=19.356 E(BOND)=1333.086 E(ANGL)=877.703 | | E(DIHE)=2905.502 E(IMPR)=179.551 E(VDW )=1557.593 E(ELEC)=-26100.420 | | E(HARM)=0.000 E(CDIH)=6.735 E(NCS )=0.000 E(NOE )=93.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.600 E(kin)=17.391 temperature=0.967 | | Etotal =25.972 grad(E)=0.087 E(BOND)=38.014 E(ANGL)=14.742 | | E(DIHE)=5.016 E(IMPR)=6.240 E(VDW )=22.322 E(ELEC)=37.944 | | E(HARM)=0.000 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=5.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16369.897 E(kin)=2714.525 temperature=150.924 | | Etotal =-19084.422 grad(E)=19.500 E(BOND)=1341.416 E(ANGL)=876.583 | | E(DIHE)=2905.226 E(IMPR)=183.447 E(VDW )=1500.294 E(ELEC)=-25991.061 | | E(HARM)=0.000 E(CDIH)=7.412 E(NCS )=0.000 E(NOE )=92.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.440 E(kin)=33.013 temperature=1.835 | | Etotal =112.912 grad(E)=0.296 E(BOND)=38.563 E(ANGL)=28.334 | | E(DIHE)=4.715 E(IMPR)=8.837 E(VDW )=66.275 E(ELEC)=131.975 | | E(HARM)=0.000 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=5.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.05055 -0.02398 -0.01077 ang. mom. [amu A/ps] : -67904.60394 65677.34938 60696.77365 kin. ener. [Kcal/mol] : 1.17045 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16861.960 E(kin)=2213.088 temperature=123.045 | | Etotal =-19075.048 grad(E)=19.630 E(BOND)=1359.763 E(ANGL)=908.276 | | E(DIHE)=2902.537 E(IMPR)=183.662 E(VDW )=1586.625 E(ELEC)=-26116.072 | | E(HARM)=0.000 E(CDIH)=8.271 E(NCS )=0.000 E(NOE )=91.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17374.489 E(kin)=2281.100 temperature=126.826 | | Etotal =-19655.589 grad(E)=17.786 E(BOND)=1270.058 E(ANGL)=748.693 | | E(DIHE)=2917.563 E(IMPR)=156.483 E(VDW )=1581.862 E(ELEC)=-26435.835 | | E(HARM)=0.000 E(CDIH)=7.308 E(NCS )=0.000 E(NOE )=98.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17174.194 E(kin)=2311.724 temperature=128.529 | | Etotal =-19485.918 grad(E)=18.277 E(BOND)=1261.838 E(ANGL)=790.012 | | E(DIHE)=2908.927 E(IMPR)=166.195 E(VDW )=1544.035 E(ELEC)=-26258.065 | | E(HARM)=0.000 E(CDIH)=6.328 E(NCS )=0.000 E(NOE )=94.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.000 E(kin)=35.672 temperature=1.983 | | Etotal =137.471 grad(E)=0.406 E(BOND)=28.634 E(ANGL)=38.687 | | E(DIHE)=4.368 E(IMPR)=6.275 E(VDW )=40.329 E(ELEC)=102.157 | | E(HARM)=0.000 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=3.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17421.408 E(kin)=2257.990 temperature=125.541 | | Etotal =-19679.398 grad(E)=17.667 E(BOND)=1275.576 E(ANGL)=758.650 | | E(DIHE)=2903.766 E(IMPR)=155.105 E(VDW )=1592.577 E(ELEC)=-26464.053 | | E(HARM)=0.000 E(CDIH)=6.936 E(NCS )=0.000 E(NOE )=92.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17408.834 E(kin)=2252.979 temperature=125.262 | | Etotal =-19661.813 grad(E)=17.815 E(BOND)=1235.165 E(ANGL)=756.615 | | E(DIHE)=2902.753 E(IMPR)=164.601 E(VDW )=1590.483 E(ELEC)=-26409.193 | | E(HARM)=0.000 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=90.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.724 E(kin)=17.361 temperature=0.965 | | Etotal =19.679 grad(E)=0.186 E(BOND)=24.926 E(ANGL)=15.167 | | E(DIHE)=7.299 E(IMPR)=5.601 E(VDW )=9.780 E(ELEC)=22.686 | | E(HARM)=0.000 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=4.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17291.514 E(kin)=2282.352 temperature=126.896 | | Etotal =-19573.866 grad(E)=18.046 E(BOND)=1248.501 E(ANGL)=773.314 | | E(DIHE)=2905.840 E(IMPR)=165.398 E(VDW )=1567.259 E(ELEC)=-26333.629 | | E(HARM)=0.000 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=92.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.273 E(kin)=40.616 temperature=2.258 | | Etotal =131.824 grad(E)=0.391 E(BOND)=29.974 E(ANGL)=33.797 | | E(DIHE)=6.760 E(IMPR)=6.001 E(VDW )=37.422 E(ELEC)=105.760 | | E(HARM)=0.000 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=4.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17494.747 E(kin)=2259.152 temperature=125.606 | | Etotal =-19753.900 grad(E)=17.527 E(BOND)=1234.495 E(ANGL)=731.252 | | E(DIHE)=2896.199 E(IMPR)=163.451 E(VDW )=1574.538 E(ELEC)=-26448.952 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=84.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17483.152 E(kin)=2257.471 temperature=125.512 | | Etotal =-19740.623 grad(E)=17.670 E(BOND)=1221.905 E(ANGL)=752.282 | | E(DIHE)=2900.004 E(IMPR)=157.963 E(VDW )=1564.503 E(ELEC)=-26437.316 | | E(HARM)=0.000 E(CDIH)=6.921 E(NCS )=0.000 E(NOE )=93.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.003 E(kin)=17.403 temperature=0.968 | | Etotal =20.061 grad(E)=0.196 E(BOND)=24.264 E(ANGL)=16.469 | | E(DIHE)=2.608 E(IMPR)=6.514 E(VDW )=8.690 E(ELEC)=22.803 | | E(HARM)=0.000 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=3.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17355.393 E(kin)=2274.058 temperature=126.434 | | Etotal =-19629.451 grad(E)=17.920 E(BOND)=1239.636 E(ANGL)=766.303 | | E(DIHE)=2903.895 E(IMPR)=162.920 E(VDW )=1566.341 E(ELEC)=-26368.191 | | E(HARM)=0.000 E(CDIH)=6.732 E(NCS )=0.000 E(NOE )=92.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.684 E(kin)=36.583 temperature=2.034 | | Etotal =133.786 grad(E)=0.383 E(BOND)=30.861 E(ANGL)=30.825 | | E(DIHE)=6.349 E(IMPR)=7.102 E(VDW )=30.991 E(ELEC)=100.096 | | E(HARM)=0.000 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=4.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17445.715 E(kin)=2240.436 temperature=124.565 | | Etotal =-19686.152 grad(E)=17.924 E(BOND)=1270.548 E(ANGL)=749.062 | | E(DIHE)=2894.788 E(IMPR)=175.393 E(VDW )=1649.015 E(ELEC)=-26523.588 | | E(HARM)=0.000 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=92.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17479.442 E(kin)=2242.419 temperature=124.675 | | Etotal =-19721.860 grad(E)=17.693 E(BOND)=1230.952 E(ANGL)=752.477 | | E(DIHE)=2899.860 E(IMPR)=166.419 E(VDW )=1596.200 E(ELEC)=-26468.202 | | E(HARM)=0.000 E(CDIH)=7.457 E(NCS )=0.000 E(NOE )=92.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.838 E(kin)=14.198 temperature=0.789 | | Etotal =24.042 grad(E)=0.196 E(BOND)=25.056 E(ANGL)=15.100 | | E(DIHE)=7.210 E(IMPR)=5.502 E(VDW )=42.106 E(ELEC)=37.233 | | E(HARM)=0.000 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=4.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17386.405 E(kin)=2266.148 temperature=125.995 | | Etotal =-19652.554 grad(E)=17.864 E(BOND)=1237.465 E(ANGL)=762.847 | | E(DIHE)=2902.886 E(IMPR)=163.794 E(VDW )=1573.805 E(ELEC)=-26393.194 | | E(HARM)=0.000 E(CDIH)=6.913 E(NCS )=0.000 E(NOE )=92.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.208 E(kin)=35.240 temperature=1.959 | | Etotal =123.165 grad(E)=0.359 E(BOND)=29.756 E(ANGL)=28.381 | | E(DIHE)=6.803 E(IMPR)=6.906 E(VDW )=36.479 E(ELEC)=98.673 | | E(HARM)=0.000 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=4.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : -0.01725 0.00425 0.00955 ang. mom. [amu A/ps] : 139065.79538 -14180.11732 53435.34659 kin. ener. [Kcal/mol] : 0.14673 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17831.766 E(kin)=1829.044 temperature=101.692 | | Etotal =-19660.810 grad(E)=18.034 E(BOND)=1270.548 E(ANGL)=774.403 | | E(DIHE)=2894.788 E(IMPR)=175.393 E(VDW )=1649.015 E(ELEC)=-26523.588 | | E(HARM)=0.000 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=92.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 820414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18384.228 E(kin)=1804.461 temperature=100.325 | | Etotal =-20188.689 grad(E)=16.185 E(BOND)=1169.570 E(ANGL)=636.058 | | E(DIHE)=2897.408 E(IMPR)=148.341 E(VDW )=1608.551 E(ELEC)=-26745.281 | | E(HARM)=0.000 E(CDIH)=7.084 E(NCS )=0.000 E(NOE )=89.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18195.490 E(kin)=1865.496 temperature=103.719 | | Etotal =-20060.986 grad(E)=16.348 E(BOND)=1153.844 E(ANGL)=683.014 | | E(DIHE)=2894.642 E(IMPR)=150.736 E(VDW )=1614.150 E(ELEC)=-26655.448 | | E(HARM)=0.000 E(CDIH)=6.935 E(NCS )=0.000 E(NOE )=91.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=167.313 E(kin)=44.662 temperature=2.483 | | Etotal =133.947 grad(E)=0.525 E(BOND)=34.912 E(ANGL)=36.330 | | E(DIHE)=4.142 E(IMPR)=6.598 E(VDW )=10.465 E(ELEC)=72.801 | | E(HARM)=0.000 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=3.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 820686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18436.750 E(kin)=1813.452 temperature=100.825 | | Etotal =-20250.202 grad(E)=15.611 E(BOND)=1155.321 E(ANGL)=644.911 | | E(DIHE)=2897.545 E(IMPR)=140.879 E(VDW )=1724.031 E(ELEC)=-26910.491 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=91.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18407.770 E(kin)=1804.441 temperature=100.324 | | Etotal =-20212.210 grad(E)=15.904 E(BOND)=1130.887 E(ANGL)=648.740 | | E(DIHE)=2901.386 E(IMPR)=139.576 E(VDW )=1672.150 E(ELEC)=-26805.000 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=93.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.033 E(kin)=14.214 temperature=0.790 | | Etotal =20.582 grad(E)=0.230 E(BOND)=19.687 E(ANGL)=14.600 | | E(DIHE)=3.051 E(IMPR)=5.429 E(VDW )=33.543 E(ELEC)=50.346 | | E(HARM)=0.000 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=3.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18301.630 E(kin)=1834.968 temperature=102.022 | | Etotal =-20136.598 grad(E)=16.126 E(BOND)=1142.366 E(ANGL)=665.877 | | E(DIHE)=2898.014 E(IMPR)=145.156 E(VDW )=1643.150 E(ELEC)=-26730.224 | | E(HARM)=0.000 E(CDIH)=6.623 E(NCS )=0.000 E(NOE )=92.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.170 E(kin)=45.059 temperature=2.505 | | Etotal =122.065 grad(E)=0.462 E(BOND)=30.577 E(ANGL)=32.561 | | E(DIHE)=4.960 E(IMPR)=8.224 E(VDW )=38.188 E(ELEC)=97.513 | | E(HARM)=0.000 E(CDIH)=1.711 E(NCS )=0.000 E(NOE )=3.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18450.068 E(kin)=1822.561 temperature=101.332 | | Etotal =-20272.630 grad(E)=15.665 E(BOND)=1132.787 E(ANGL)=647.113 | | E(DIHE)=2908.544 E(IMPR)=141.645 E(VDW )=1704.438 E(ELEC)=-26908.683 | | E(HARM)=0.000 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=98.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18457.750 E(kin)=1800.579 temperature=100.110 | | Etotal =-20258.329 grad(E)=15.794 E(BOND)=1125.847 E(ANGL)=644.476 | | E(DIHE)=2900.162 E(IMPR)=143.539 E(VDW )=1717.351 E(ELEC)=-26887.466 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=92.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.852 E(kin)=14.970 temperature=0.832 | | Etotal =15.587 grad(E)=0.160 E(BOND)=21.922 E(ANGL)=11.579 | | E(DIHE)=5.000 E(IMPR)=4.238 E(VDW )=26.087 E(ELEC)=33.795 | | E(HARM)=0.000 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=2.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18353.670 E(kin)=1823.505 temperature=101.384 | | Etotal =-20177.175 grad(E)=16.015 E(BOND)=1136.859 E(ANGL)=658.743 | | E(DIHE)=2898.730 E(IMPR)=144.617 E(VDW )=1667.884 E(ELEC)=-26782.638 | | E(HARM)=0.000 E(CDIH)=6.238 E(NCS )=0.000 E(NOE )=92.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.461 E(kin)=41.122 temperature=2.286 | | Etotal =115.357 grad(E)=0.419 E(BOND)=29.054 E(ANGL)=29.211 | | E(DIHE)=5.075 E(IMPR)=7.188 E(VDW )=49.219 E(ELEC)=110.519 | | E(HARM)=0.000 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=3.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18458.944 E(kin)=1810.106 temperature=100.639 | | Etotal =-20269.050 grad(E)=15.766 E(BOND)=1119.851 E(ANGL)=666.242 | | E(DIHE)=2894.467 E(IMPR)=137.870 E(VDW )=1662.392 E(ELEC)=-26843.481 | | E(HARM)=0.000 E(CDIH)=6.209 E(NCS )=0.000 E(NOE )=87.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18460.849 E(kin)=1799.584 temperature=100.054 | | Etotal =-20260.433 grad(E)=15.789 E(BOND)=1129.595 E(ANGL)=658.164 | | E(DIHE)=2900.018 E(IMPR)=138.320 E(VDW )=1693.633 E(ELEC)=-26877.219 | | E(HARM)=0.000 E(CDIH)=7.125 E(NCS )=0.000 E(NOE )=89.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.150 E(kin)=13.045 temperature=0.725 | | Etotal =14.376 grad(E)=0.149 E(BOND)=24.295 E(ANGL)=12.528 | | E(DIHE)=5.574 E(IMPR)=4.333 E(VDW )=27.139 E(ELEC)=39.367 | | E(HARM)=0.000 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=3.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18380.465 E(kin)=1817.525 temperature=101.052 | | Etotal =-20197.990 grad(E)=15.959 E(BOND)=1135.043 E(ANGL)=658.599 | | E(DIHE)=2899.052 E(IMPR)=143.043 E(VDW )=1674.321 E(ELEC)=-26806.283 | | E(HARM)=0.000 E(CDIH)=6.460 E(NCS )=0.000 E(NOE )=91.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.566 E(kin)=37.658 temperature=2.094 | | Etotal =106.451 grad(E)=0.383 E(BOND)=28.117 E(ANGL)=26.063 | | E(DIHE)=5.234 E(IMPR)=7.132 E(VDW )=46.102 E(ELEC)=105.951 | | E(HARM)=0.000 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=3.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : -0.00458 0.00096 0.01128 ang. mom. [amu A/ps] : -68100.43791 13179.24680-166555.58215 kin. ener. [Kcal/mol] : 0.05376 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18921.657 E(kin)=1347.393 temperature=74.913 | | Etotal =-20269.050 grad(E)=15.766 E(BOND)=1119.851 E(ANGL)=666.242 | | E(DIHE)=2894.467 E(IMPR)=137.870 E(VDW )=1662.392 E(ELEC)=-26843.481 | | E(HARM)=0.000 E(CDIH)=6.209 E(NCS )=0.000 E(NOE )=87.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 823880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19376.276 E(kin)=1383.139 temperature=76.901 | | Etotal =-20759.415 grad(E)=13.737 E(BOND)=1049.991 E(ANGL)=545.454 | | E(DIHE)=2891.948 E(IMPR)=114.733 E(VDW )=1710.819 E(ELEC)=-27171.470 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=95.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19200.925 E(kin)=1404.660 temperature=78.097 | | Etotal =-20605.585 grad(E)=14.343 E(BOND)=1047.870 E(ANGL)=584.262 | | E(DIHE)=2896.920 E(IMPR)=123.890 E(VDW )=1666.554 E(ELEC)=-27019.812 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=88.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.009 E(kin)=30.061 temperature=1.671 | | Etotal =120.667 grad(E)=0.410 E(BOND)=29.613 E(ANGL)=25.188 | | E(DIHE)=4.130 E(IMPR)=7.431 E(VDW )=24.239 E(ELEC)=97.038 | | E(HARM)=0.000 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=3.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 824522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19450.059 E(kin)=1344.009 temperature=74.725 | | Etotal =-20794.068 grad(E)=13.525 E(BOND)=1066.223 E(ANGL)=544.550 | | E(DIHE)=2885.641 E(IMPR)=119.078 E(VDW )=1810.115 E(ELEC)=-27310.351 | | E(HARM)=0.000 E(CDIH)=6.553 E(NCS )=0.000 E(NOE )=84.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19423.486 E(kin)=1356.693 temperature=75.430 | | Etotal =-20780.179 grad(E)=13.807 E(BOND)=1027.055 E(ANGL)=552.648 | | E(DIHE)=2883.563 E(IMPR)=121.594 E(VDW )=1773.022 E(ELEC)=-27233.352 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=90.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.046 E(kin)=13.765 temperature=0.765 | | Etotal =20.344 grad(E)=0.191 E(BOND)=23.431 E(ANGL)=10.679 | | E(DIHE)=4.885 E(IMPR)=3.531 E(VDW )=36.346 E(ELEC)=48.894 | | E(HARM)=0.000 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=2.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19312.205 E(kin)=1380.677 temperature=76.764 | | Etotal =-20692.882 grad(E)=14.075 E(BOND)=1037.462 E(ANGL)=568.455 | | E(DIHE)=2890.241 E(IMPR)=122.742 E(VDW )=1719.788 E(ELEC)=-27126.582 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=89.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.087 E(kin)=33.493 temperature=1.862 | | Etotal =122.914 grad(E)=0.417 E(BOND)=28.658 E(ANGL)=24.982 | | E(DIHE)=8.066 E(IMPR)=5.930 E(VDW )=61.548 E(ELEC)=131.542 | | E(HARM)=0.000 E(CDIH)=1.129 E(NCS )=0.000 E(NOE )=3.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 826445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19436.105 E(kin)=1353.879 temperature=75.274 | | Etotal =-20789.984 grad(E)=13.893 E(BOND)=1052.396 E(ANGL)=553.821 | | E(DIHE)=2892.256 E(IMPR)=122.369 E(VDW )=1739.415 E(ELEC)=-27240.737 | | E(HARM)=0.000 E(CDIH)=6.566 E(NCS )=0.000 E(NOE )=83.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19434.056 E(kin)=1348.070 temperature=74.951 | | Etotal =-20782.126 grad(E)=13.790 E(BOND)=1030.045 E(ANGL)=559.196 | | E(DIHE)=2888.398 E(IMPR)=116.503 E(VDW )=1792.512 E(ELEC)=-27266.410 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=92.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.611 E(kin)=12.671 temperature=0.704 | | Etotal =14.401 grad(E)=0.220 E(BOND)=21.544 E(ANGL)=11.553 | | E(DIHE)=2.718 E(IMPR)=4.498 E(VDW )=23.983 E(ELEC)=32.143 | | E(HARM)=0.000 E(CDIH)=0.773 E(NCS )=0.000 E(NOE )=3.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19352.822 E(kin)=1369.808 temperature=76.159 | | Etotal =-20722.630 grad(E)=13.980 E(BOND)=1034.990 E(ANGL)=565.368 | | E(DIHE)=2889.627 E(IMPR)=120.663 E(VDW )=1744.029 E(ELEC)=-27173.191 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=90.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.411 E(kin)=32.212 temperature=1.791 | | Etotal =109.137 grad(E)=0.388 E(BOND)=26.730 E(ANGL)=21.900 | | E(DIHE)=6.826 E(IMPR)=6.232 E(VDW )=62.390 E(ELEC)=127.377 | | E(HARM)=0.000 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=3.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 827437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19410.504 E(kin)=1332.174 temperature=74.067 | | Etotal =-20742.678 grad(E)=14.025 E(BOND)=1066.116 E(ANGL)=577.928 | | E(DIHE)=2886.155 E(IMPR)=121.910 E(VDW )=1750.957 E(ELEC)=-27240.248 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=89.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19423.637 E(kin)=1345.493 temperature=74.807 | | Etotal =-20769.130 grad(E)=13.805 E(BOND)=1027.378 E(ANGL)=562.216 | | E(DIHE)=2888.359 E(IMPR)=119.568 E(VDW )=1718.538 E(ELEC)=-27178.666 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=87.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.407 E(kin)=9.772 temperature=0.543 | | Etotal =14.280 grad(E)=0.172 E(BOND)=24.389 E(ANGL)=11.103 | | E(DIHE)=2.425 E(IMPR)=4.640 E(VDW )=12.421 E(ELEC)=27.857 | | E(HARM)=0.000 E(CDIH)=0.953 E(NCS )=0.000 E(NOE )=2.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19370.526 E(kin)=1363.729 temperature=75.821 | | Etotal =-20734.255 grad(E)=13.936 E(BOND)=1033.087 E(ANGL)=564.580 | | E(DIHE)=2889.310 E(IMPR)=120.389 E(VDW )=1737.656 E(ELEC)=-27174.560 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=89.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.324 E(kin)=30.215 temperature=1.680 | | Etotal =96.900 grad(E)=0.355 E(BOND)=26.371 E(ANGL)=19.809 | | E(DIHE)=6.059 E(IMPR)=5.893 E(VDW )=55.496 E(ELEC)=111.213 | | E(HARM)=0.000 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=3.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.03757 0.01728 -0.01014 ang. mom. [amu A/ps] : -67920.10100 26556.90290 76562.61511 kin. ener. [Kcal/mol] : 0.65352 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19835.396 E(kin)=907.282 temperature=50.444 | | Etotal =-20742.678 grad(E)=14.025 E(BOND)=1066.116 E(ANGL)=577.928 | | E(DIHE)=2886.155 E(IMPR)=121.910 E(VDW )=1750.957 E(ELEC)=-27240.248 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=89.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 829220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20344.703 E(kin)=921.399 temperature=51.228 | | Etotal =-21266.101 grad(E)=11.424 E(BOND)=941.254 E(ANGL)=468.075 | | E(DIHE)=2888.039 E(IMPR)=99.818 E(VDW )=1796.366 E(ELEC)=-27549.591 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=84.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20156.629 E(kin)=961.333 temperature=53.449 | | Etotal =-21117.962 grad(E)=11.909 E(BOND)=941.032 E(ANGL)=488.610 | | E(DIHE)=2886.970 E(IMPR)=105.922 E(VDW )=1734.715 E(ELEC)=-27369.808 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=89.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.548 E(kin)=34.915 temperature=1.941 | | Etotal =130.850 grad(E)=0.602 E(BOND)=31.630 E(ANGL)=28.984 | | E(DIHE)=3.249 E(IMPR)=3.887 E(VDW )=27.005 E(ELEC)=104.367 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=2.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 829747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20412.767 E(kin)=907.971 temperature=50.482 | | Etotal =-21320.738 grad(E)=10.997 E(BOND)=947.077 E(ANGL)=450.713 | | E(DIHE)=2881.955 E(IMPR)=104.479 E(VDW )=1887.566 E(ELEC)=-27679.432 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=82.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20382.192 E(kin)=907.070 temperature=50.432 | | Etotal =-21289.262 grad(E)=11.251 E(BOND)=918.468 E(ANGL)=461.525 | | E(DIHE)=2884.290 E(IMPR)=100.169 E(VDW )=1866.795 E(ELEC)=-27613.390 | | E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=88.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.782 E(kin)=11.563 temperature=0.643 | | Etotal =20.073 grad(E)=0.255 E(BOND)=23.411 E(ANGL)=9.963 | | E(DIHE)=1.936 E(IMPR)=3.088 E(VDW )=24.050 E(ELEC)=44.340 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=3.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20269.410 E(kin)=934.202 temperature=51.940 | | Etotal =-21203.612 grad(E)=11.580 E(BOND)=929.750 E(ANGL)=475.067 | | E(DIHE)=2885.630 E(IMPR)=103.045 E(VDW )=1800.755 E(ELEC)=-27491.599 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=88.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.474 E(kin)=37.583 temperature=2.090 | | Etotal =126.879 grad(E)=0.567 E(BOND)=30.026 E(ANGL)=25.556 | | E(DIHE)=2.991 E(IMPR)=4.538 E(VDW )=70.817 E(ELEC)=145.816 | | E(HARM)=0.000 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=2.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 830487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20407.675 E(kin)=903.697 temperature=50.244 | | Etotal =-21311.372 grad(E)=11.066 E(BOND)=943.001 E(ANGL)=455.287 | | E(DIHE)=2877.067 E(IMPR)=97.824 E(VDW )=1849.570 E(ELEC)=-27628.260 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=89.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20415.501 E(kin)=898.501 temperature=49.955 | | Etotal =-21314.001 grad(E)=11.166 E(BOND)=916.553 E(ANGL)=456.893 | | E(DIHE)=2879.032 E(IMPR)=100.977 E(VDW )=1875.031 E(ELEC)=-27636.282 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=89.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.852 E(kin)=7.906 temperature=0.440 | | Etotal =8.787 grad(E)=0.145 E(BOND)=23.612 E(ANGL)=8.548 | | E(DIHE)=2.457 E(IMPR)=3.196 E(VDW )=20.639 E(ELEC)=31.039 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=3.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20318.107 E(kin)=922.301 temperature=51.279 | | Etotal =-21240.409 grad(E)=11.442 E(BOND)=925.351 E(ANGL)=469.009 | | E(DIHE)=2883.431 E(IMPR)=102.356 E(VDW )=1825.514 E(ELEC)=-27539.827 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=89.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.588 E(kin)=35.295 temperature=1.962 | | Etotal =116.042 grad(E)=0.509 E(BOND)=28.733 E(ANGL)=23.090 | | E(DIHE)=4.201 E(IMPR)=4.253 E(VDW )=68.639 E(ELEC)=138.376 | | E(HARM)=0.000 E(CDIH)=0.817 E(NCS )=0.000 E(NOE )=2.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 832020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20377.502 E(kin)=879.613 temperature=48.905 | | Etotal =-21257.115 grad(E)=11.478 E(BOND)=943.921 E(ANGL)=482.433 | | E(DIHE)=2880.581 E(IMPR)=107.928 E(VDW )=1830.724 E(ELEC)=-27592.383 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=83.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20392.434 E(kin)=895.441 temperature=49.785 | | Etotal =-21287.874 grad(E)=11.243 E(BOND)=921.802 E(ANGL)=468.914 | | E(DIHE)=2882.707 E(IMPR)=100.105 E(VDW )=1853.309 E(ELEC)=-27607.226 | | E(HARM)=0.000 E(CDIH)=5.626 E(NCS )=0.000 E(NOE )=86.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.650 E(kin)=5.596 temperature=0.311 | | Etotal =9.852 grad(E)=0.109 E(BOND)=24.273 E(ANGL)=7.745 | | E(DIHE)=3.599 E(IMPR)=4.129 E(VDW )=15.886 E(ELEC)=25.265 | | E(HARM)=0.000 E(CDIH)=0.729 E(NCS )=0.000 E(NOE )=3.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20336.689 E(kin)=915.586 temperature=50.905 | | Etotal =-21252.275 grad(E)=11.392 E(BOND)=924.464 E(ANGL)=468.985 | | E(DIHE)=2883.250 E(IMPR)=101.793 E(VDW )=1832.462 E(ELEC)=-27556.677 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=88.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.021 E(kin)=32.824 temperature=1.825 | | Etotal =102.694 grad(E)=0.453 E(BOND)=27.728 E(ANGL)=20.368 | | E(DIHE)=4.071 E(IMPR)=4.333 E(VDW )=61.168 E(ELEC)=123.985 | | E(HARM)=0.000 E(CDIH)=0.885 E(NCS )=0.000 E(NOE )=3.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : -0.00448 0.00246 0.00850 ang. mom. [amu A/ps] : 73781.76176 35933.55048 -5704.41257 kin. ener. [Kcal/mol] : 0.03547 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20810.118 E(kin)=446.997 temperature=24.852 | | Etotal =-21257.115 grad(E)=11.478 E(BOND)=943.921 E(ANGL)=482.433 | | E(DIHE)=2880.581 E(IMPR)=107.928 E(VDW )=1830.724 E(ELEC)=-27592.383 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=83.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21296.722 E(kin)=465.266 temperature=25.868 | | Etotal =-21761.988 grad(E)=8.011 E(BOND)=830.695 E(ANGL)=372.931 | | E(DIHE)=2876.391 E(IMPR)=78.302 E(VDW )=1852.605 E(ELEC)=-27865.896 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=88.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21123.623 E(kin)=508.992 temperature=28.299 | | Etotal =-21632.615 grad(E)=8.647 E(BOND)=834.157 E(ANGL)=390.440 | | E(DIHE)=2878.740 E(IMPR)=83.690 E(VDW )=1825.446 E(ELEC)=-27737.153 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=87.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.056 E(kin)=35.516 temperature=1.975 | | Etotal =120.021 grad(E)=0.753 E(BOND)=23.993 E(ANGL)=22.490 | | E(DIHE)=2.093 E(IMPR)=6.433 E(VDW )=15.828 E(ELEC)=88.261 | | E(HARM)=0.000 E(CDIH)=0.499 E(NCS )=0.000 E(NOE )=2.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 832672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21355.009 E(kin)=454.747 temperature=25.283 | | Etotal =-21809.755 grad(E)=7.498 E(BOND)=831.891 E(ANGL)=351.965 | | E(DIHE)=2877.780 E(IMPR)=79.275 E(VDW )=1980.803 E(ELEC)=-28020.998 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=84.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21334.079 E(kin)=456.298 temperature=25.370 | | Etotal =-21790.377 grad(E)=7.802 E(BOND)=813.911 E(ANGL)=362.992 | | E(DIHE)=2878.664 E(IMPR)=79.966 E(VDW )=1933.946 E(ELEC)=-27950.923 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=87.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.655 E(kin)=9.621 temperature=0.535 | | Etotal =15.588 grad(E)=0.275 E(BOND)=15.205 E(ANGL)=7.969 | | E(DIHE)=1.176 E(IMPR)=1.750 E(VDW )=45.729 E(ELEC)=58.344 | | E(HARM)=0.000 E(CDIH)=0.475 E(NCS )=0.000 E(NOE )=1.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21228.851 E(kin)=482.645 temperature=26.834 | | Etotal =-21711.496 grad(E)=8.224 E(BOND)=824.034 E(ANGL)=376.716 | | E(DIHE)=2878.702 E(IMPR)=81.828 E(VDW )=1879.696 E(ELEC)=-27844.038 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=87.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.848 E(kin)=37.029 temperature=2.059 | | Etotal =116.389 grad(E)=0.707 E(BOND)=22.492 E(ANGL)=21.748 | | E(DIHE)=1.698 E(IMPR)=5.069 E(VDW )=64.140 E(ELEC)=130.466 | | E(HARM)=0.000 E(CDIH)=0.720 E(NCS )=0.000 E(NOE )=2.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 833597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21352.900 E(kin)=459.999 temperature=25.575 | | Etotal =-21812.899 grad(E)=7.519 E(BOND)=821.380 E(ANGL)=361.219 | | E(DIHE)=2878.288 E(IMPR)=78.619 E(VDW )=1918.873 E(ELEC)=-27961.274 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=85.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21355.198 E(kin)=449.591 temperature=24.997 | | Etotal =-21804.789 grad(E)=7.715 E(BOND)=813.227 E(ANGL)=361.865 | | E(DIHE)=2877.432 E(IMPR)=78.776 E(VDW )=1966.841 E(ELEC)=-27994.795 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=87.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.604 E(kin)=6.624 temperature=0.368 | | Etotal =6.707 grad(E)=0.168 E(BOND)=15.525 E(ANGL)=4.903 | | E(DIHE)=1.796 E(IMPR)=2.550 E(VDW )=19.668 E(ELEC)=20.524 | | E(HARM)=0.000 E(CDIH)=0.549 E(NCS )=0.000 E(NOE )=2.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21270.967 E(kin)=471.627 temperature=26.222 | | Etotal =-21742.594 grad(E)=8.054 E(BOND)=820.432 E(ANGL)=371.766 | | E(DIHE)=2878.279 E(IMPR)=80.810 E(VDW )=1908.744 E(ELEC)=-27894.290 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=87.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.347 E(kin)=34.227 temperature=1.903 | | Etotal =104.786 grad(E)=0.632 E(BOND)=21.061 E(ANGL)=19.297 | | E(DIHE)=1.832 E(IMPR)=4.622 E(VDW )=67.522 E(ELEC)=128.602 | | E(HARM)=0.000 E(CDIH)=0.685 E(NCS )=0.000 E(NOE )=2.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 834203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21311.992 E(kin)=436.312 temperature=24.258 | | Etotal =-21748.304 grad(E)=8.135 E(BOND)=833.720 E(ANGL)=374.522 | | E(DIHE)=2882.003 E(IMPR)=81.026 E(VDW )=1894.994 E(ELEC)=-27907.647 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=88.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21337.954 E(kin)=444.380 temperature=24.707 | | Etotal =-21782.334 grad(E)=7.788 E(BOND)=812.073 E(ANGL)=365.584 | | E(DIHE)=2879.061 E(IMPR)=79.498 E(VDW )=1892.713 E(ELEC)=-27903.132 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=87.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.732 E(kin)=5.573 temperature=0.310 | | Etotal =16.480 grad(E)=0.141 E(BOND)=16.457 E(ANGL)=4.570 | | E(DIHE)=1.245 E(IMPR)=1.880 E(VDW )=8.535 E(ELEC)=22.288 | | E(HARM)=0.000 E(CDIH)=0.417 E(NCS )=0.000 E(NOE )=1.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21287.714 E(kin)=464.815 temperature=25.843 | | Etotal =-21752.529 grad(E)=7.988 E(BOND)=818.342 E(ANGL)=370.220 | | E(DIHE)=2878.475 E(IMPR)=80.482 E(VDW )=1904.737 E(ELEC)=-27896.501 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=87.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.945 E(kin)=32.025 temperature=1.781 | | Etotal =92.731 grad(E)=0.564 E(BOND)=20.334 E(ANGL)=17.078 | | E(DIHE)=1.738 E(IMPR)=4.151 E(VDW )=59.040 E(ELEC)=111.994 | | E(HARM)=0.000 E(CDIH)=0.631 E(NCS )=0.000 E(NOE )=2.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92577 -37.10416 -3.88090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 0.000000E+00 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end POWELL: number of degrees of freedom= 18102 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21748.304 grad(E)=8.135 E(BOND)=833.720 E(ANGL)=374.522 | | E(DIHE)=2882.003 E(IMPR)=81.026 E(VDW )=1894.994 E(ELEC)=-27907.647 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=88.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21756.322 grad(E)=7.902 E(BOND)=829.831 E(ANGL)=371.088 | | E(DIHE)=2881.964 E(IMPR)=80.343 E(VDW )=1894.871 E(ELEC)=-27907.471 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=88.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21817.952 grad(E)=5.933 E(BOND)=798.923 E(ANGL)=345.102 | | E(DIHE)=2881.649 E(IMPR)=75.584 E(VDW )=1893.841 E(ELEC)=-27905.897 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=88.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21889.638 grad(E)=4.432 E(BOND)=751.904 E(ANGL)=319.345 | | E(DIHE)=2881.078 E(IMPR)=75.356 E(VDW )=1891.710 E(ELEC)=-27901.600 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=88.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21913.172 grad(E)=6.758 E(BOND)=724.825 E(ANGL)=311.934 | | E(DIHE)=2880.487 E(IMPR)=87.733 E(VDW )=1888.695 E(ELEC)=-27899.543 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=88.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21918.785 grad(E)=4.500 E(BOND)=730.871 E(ANGL)=313.558 | | E(DIHE)=2880.640 E(IMPR)=74.114 E(VDW )=1889.563 E(ELEC)=-27900.170 | | E(HARM)=0.000 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=88.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21954.063 grad(E)=2.464 E(BOND)=713.834 E(ANGL)=305.115 | | E(DIHE)=2880.128 E(IMPR)=67.333 E(VDW )=1886.143 E(ELEC)=-27899.458 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=88.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21955.693 grad(E)=2.881 E(BOND)=712.521 E(ANGL)=304.153 | | E(DIHE)=2880.022 E(IMPR)=68.648 E(VDW )=1885.310 E(ELEC)=-27899.272 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=88.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21970.457 grad(E)=2.642 E(BOND)=707.668 E(ANGL)=301.428 | | E(DIHE)=2879.427 E(IMPR)=65.953 E(VDW )=1882.369 E(ELEC)=-27900.002 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=88.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21970.465 grad(E)=2.579 E(BOND)=707.722 E(ANGL)=301.451 | | E(DIHE)=2879.439 E(IMPR)=65.769 E(VDW )=1882.435 E(ELEC)=-27899.985 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=88.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21983.452 grad(E)=2.661 E(BOND)=702.868 E(ANGL)=298.740 | | E(DIHE)=2879.033 E(IMPR)=66.089 E(VDW )=1879.157 E(ELEC)=-27901.758 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=88.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21983.575 grad(E)=2.933 E(BOND)=702.584 E(ANGL)=298.588 | | E(DIHE)=2878.993 E(IMPR)=66.991 E(VDW )=1878.820 E(ELEC)=-27901.947 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=88.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-22001.464 grad(E)=1.812 E(BOND)=699.433 E(ANGL)=295.837 | | E(DIHE)=2878.771 E(IMPR)=63.012 E(VDW )=1874.722 E(ELEC)=-27905.343 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=88.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-22004.207 grad(E)=2.303 E(BOND)=699.950 E(ANGL)=295.691 | | E(DIHE)=2878.694 E(IMPR)=64.218 E(VDW )=1872.544 E(ELEC)=-27907.280 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=88.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-22018.274 grad(E)=2.371 E(BOND)=699.018 E(ANGL)=292.903 | | E(DIHE)=2878.117 E(IMPR)=64.939 E(VDW )=1868.460 E(ELEC)=-27913.514 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=87.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-22018.434 grad(E)=2.637 E(BOND)=699.309 E(ANGL)=292.809 | | E(DIHE)=2878.054 E(IMPR)=65.832 E(VDW )=1868.010 E(ELEC)=-27914.249 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=87.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-22033.240 grad(E)=2.520 E(BOND)=702.220 E(ANGL)=290.956 | | E(DIHE)=2877.388 E(IMPR)=64.629 E(VDW )=1863.956 E(ELEC)=-27923.864 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=87.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-22033.264 grad(E)=2.625 E(BOND)=702.479 E(ANGL)=290.966 | | E(DIHE)=2877.363 E(IMPR)=64.932 E(VDW )=1863.800 E(ELEC)=-27924.269 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=87.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-22051.520 grad(E)=2.136 E(BOND)=704.071 E(ANGL)=289.514 | | E(DIHE)=2876.985 E(IMPR)=63.716 E(VDW )=1860.230 E(ELEC)=-27936.721 | | E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=86.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-22052.653 grad(E)=2.690 E(BOND)=705.803 E(ANGL)=290.053 | | E(DIHE)=2876.883 E(IMPR)=65.489 E(VDW )=1859.284 E(ELEC)=-27940.673 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=86.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-22056.473 grad(E)=5.157 E(BOND)=711.526 E(ANGL)=290.431 | | E(DIHE)=2876.899 E(IMPR)=75.902 E(VDW )=1855.806 E(ELEC)=-27956.825 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=86.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-22063.401 grad(E)=2.600 E(BOND)=707.401 E(ANGL)=289.522 | | E(DIHE)=2876.866 E(IMPR)=65.235 E(VDW )=1857.143 E(ELEC)=-27949.649 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=86.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-22075.446 grad(E)=1.478 E(BOND)=709.049 E(ANGL)=287.819 | | E(DIHE)=2876.920 E(IMPR)=62.503 E(VDW )=1855.341 E(ELEC)=-27956.912 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=86.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-22075.947 grad(E)=1.729 E(BOND)=710.247 E(ANGL)=287.759 | | E(DIHE)=2876.942 E(IMPR)=63.054 E(VDW )=1854.971 E(ELEC)=-27958.717 | | E(HARM)=0.000 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=86.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-22083.395 grad(E)=1.255 E(BOND)=709.537 E(ANGL)=286.110 | | E(DIHE)=2876.749 E(IMPR)=61.507 E(VDW )=1854.161 E(ELEC)=-27961.330 | | E(HARM)=0.000 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=86.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-22084.383 grad(E)=1.683 E(BOND)=710.074 E(ANGL)=285.798 | | E(DIHE)=2876.678 E(IMPR)=62.009 E(VDW )=1853.812 E(ELEC)=-27962.683 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=86.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-22091.502 grad(E)=2.483 E(BOND)=708.276 E(ANGL)=284.347 | | E(DIHE)=2876.656 E(IMPR)=63.423 E(VDW )=1852.870 E(ELEC)=-27967.078 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=86.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22091.587 grad(E)=2.234 E(BOND)=708.305 E(ANGL)=284.395 | | E(DIHE)=2876.655 E(IMPR)=62.771 E(VDW )=1852.943 E(ELEC)=-27966.648 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=86.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-22100.491 grad(E)=1.485 E(BOND)=706.503 E(ANGL)=284.000 | | E(DIHE)=2876.694 E(IMPR)=61.032 E(VDW )=1852.511 E(ELEC)=-27971.302 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=86.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-22101.015 grad(E)=1.816 E(BOND)=706.463 E(ANGL)=284.230 | | E(DIHE)=2876.721 E(IMPR)=61.737 E(VDW )=1852.453 E(ELEC)=-27972.733 | | E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=86.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-22109.607 grad(E)=1.136 E(BOND)=704.091 E(ANGL)=283.319 | | E(DIHE)=2876.568 E(IMPR)=60.680 E(VDW )=1852.515 E(ELEC)=-27976.991 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=86.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-22111.051 grad(E)=1.455 E(BOND)=704.027 E(ANGL)=283.468 | | E(DIHE)=2876.511 E(IMPR)=61.526 E(VDW )=1852.701 E(ELEC)=-27979.585 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=86.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-22115.779 grad(E)=2.169 E(BOND)=702.393 E(ANGL)=282.198 | | E(DIHE)=2876.313 E(IMPR)=62.668 E(VDW )=1853.067 E(ELEC)=-27982.828 | | E(HARM)=0.000 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=86.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-22116.137 grad(E)=1.687 E(BOND)=702.388 E(ANGL)=282.260 | | E(DIHE)=2876.348 E(IMPR)=61.685 E(VDW )=1852.963 E(ELEC)=-27982.151 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=86.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-22120.021 grad(E)=1.875 E(BOND)=701.275 E(ANGL)=281.560 | | E(DIHE)=2876.035 E(IMPR)=62.039 E(VDW )=1853.448 E(ELEC)=-27984.812 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=86.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-22120.250 grad(E)=1.482 E(BOND)=701.341 E(ANGL)=281.575 | | E(DIHE)=2876.091 E(IMPR)=61.296 E(VDW )=1853.338 E(ELEC)=-27984.305 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=86.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-22125.269 grad(E)=1.123 E(BOND)=700.557 E(ANGL)=280.728 | | E(DIHE)=2875.743 E(IMPR)=60.934 E(VDW )=1853.808 E(ELEC)=-27987.371 | | E(HARM)=0.000 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=86.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-22127.946 grad(E)=1.714 E(BOND)=700.792 E(ANGL)=280.482 | | E(DIHE)=2875.274 E(IMPR)=62.340 E(VDW )=1854.645 E(ELEC)=-27991.751 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=86.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-22132.085 grad(E)=2.408 E(BOND)=703.327 E(ANGL)=280.681 | | E(DIHE)=2875.074 E(IMPR)=64.782 E(VDW )=1856.506 E(ELEC)=-28002.890 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=86.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-22133.209 grad(E)=1.556 E(BOND)=702.148 E(ANGL)=280.333 | | E(DIHE)=2875.128 E(IMPR)=62.337 E(VDW )=1855.854 E(ELEC)=-27999.382 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=86.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-22139.031 grad(E)=1.100 E(BOND)=703.639 E(ANGL)=279.743 | | E(DIHE)=2875.347 E(IMPR)=61.584 E(VDW )=1857.043 E(ELEC)=-28006.998 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=86.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-22139.796 grad(E)=1.461 E(BOND)=705.089 E(ANGL)=279.868 | | E(DIHE)=2875.474 E(IMPR)=62.192 E(VDW )=1857.738 E(ELEC)=-28010.918 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=86.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-22145.006 grad(E)=1.738 E(BOND)=707.105 E(ANGL)=278.677 | | E(DIHE)=2875.402 E(IMPR)=62.731 E(VDW )=1859.918 E(ELEC)=-28019.864 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=86.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-22145.060 grad(E)=1.573 E(BOND)=706.805 E(ANGL)=278.712 | | E(DIHE)=2875.406 E(IMPR)=62.363 E(VDW )=1859.702 E(ELEC)=-28019.047 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=86.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-22148.766 grad(E)=1.927 E(BOND)=708.077 E(ANGL)=277.881 | | E(DIHE)=2875.177 E(IMPR)=63.016 E(VDW )=1862.081 E(ELEC)=-28026.007 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=86.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-22149.122 grad(E)=1.443 E(BOND)=707.543 E(ANGL)=277.924 | | E(DIHE)=2875.224 E(IMPR)=62.103 E(VDW )=1861.508 E(ELEC)=-28024.425 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=86.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-22153.423 grad(E)=0.977 E(BOND)=707.778 E(ANGL)=277.372 | | E(DIHE)=2875.068 E(IMPR)=60.995 E(VDW )=1863.309 E(ELEC)=-28028.820 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=86.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-22153.731 grad(E)=1.218 E(BOND)=708.165 E(ANGL)=277.358 | | E(DIHE)=2875.018 E(IMPR)=61.261 E(VDW )=1863.973 E(ELEC)=-28030.345 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=86.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-22157.131 grad(E)=1.421 E(BOND)=708.490 E(ANGL)=277.070 | | E(DIHE)=2874.887 E(IMPR)=61.572 E(VDW )=1865.872 E(ELEC)=-28035.716 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=86.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-22157.135 grad(E)=1.473 E(BOND)=708.528 E(ANGL)=277.078 | | E(DIHE)=2874.882 E(IMPR)=61.656 E(VDW )=1865.946 E(ELEC)=-28035.915 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=86.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-22160.397 grad(E)=1.254 E(BOND)=709.127 E(ANGL)=277.176 | | E(DIHE)=2874.708 E(IMPR)=61.547 E(VDW )=1868.036 E(ELEC)=-28041.553 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=86.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-22160.402 grad(E)=1.202 E(BOND)=709.077 E(ANGL)=277.154 | | E(DIHE)=2874.714 E(IMPR)=61.463 E(VDW )=1867.949 E(ELEC)=-28041.327 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=86.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-22163.811 grad(E)=0.848 E(BOND)=708.200 E(ANGL)=276.643 | | E(DIHE)=2874.567 E(IMPR)=61.136 E(VDW )=1869.313 E(ELEC)=-28044.106 | | E(HARM)=0.000 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=86.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-22165.465 grad(E)=1.156 E(BOND)=708.004 E(ANGL)=276.599 | | E(DIHE)=2874.394 E(IMPR)=61.790 E(VDW )=1871.238 E(ELEC)=-28047.793 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=86.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-22169.229 grad(E)=1.297 E(BOND)=705.352 E(ANGL)=276.258 | | E(DIHE)=2874.345 E(IMPR)=61.782 E(VDW )=1874.621 E(ELEC)=-28051.653 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=86.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-22169.379 grad(E)=1.068 E(BOND)=705.580 E(ANGL)=276.173 | | E(DIHE)=2874.344 E(IMPR)=61.405 E(VDW )=1874.043 E(ELEC)=-28051.024 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=86.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-22171.565 grad(E)=1.696 E(BOND)=704.128 E(ANGL)=276.068 | | E(DIHE)=2874.258 E(IMPR)=62.202 E(VDW )=1876.772 E(ELEC)=-28054.993 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=86.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-22171.867 grad(E)=1.227 E(BOND)=704.301 E(ANGL)=275.978 | | E(DIHE)=2874.276 E(IMPR)=61.481 E(VDW )=1876.051 E(ELEC)=-28053.970 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=86.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-22174.166 grad(E)=1.037 E(BOND)=704.326 E(ANGL)=276.271 | | E(DIHE)=2874.255 E(IMPR)=60.980 E(VDW )=1878.203 E(ELEC)=-28058.141 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=86.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-22174.179 grad(E)=0.961 E(BOND)=704.289 E(ANGL)=276.227 | | E(DIHE)=2874.256 E(IMPR)=60.906 E(VDW )=1878.048 E(ELEC)=-28057.849 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=86.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-22176.338 grad(E)=0.765 E(BOND)=704.485 E(ANGL)=276.192 | | E(DIHE)=2874.285 E(IMPR)=60.529 E(VDW )=1879.180 E(ELEC)=-28060.847 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=85.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-22177.120 grad(E)=1.203 E(BOND)=705.133 E(ANGL)=276.459 | | E(DIHE)=2874.326 E(IMPR)=60.816 E(VDW )=1880.425 E(ELEC)=-28064.032 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=85.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-22178.893 grad(E)=1.549 E(BOND)=706.272 E(ANGL)=276.586 | | E(DIHE)=2874.246 E(IMPR)=61.384 E(VDW )=1882.788 E(ELEC)=-28069.720 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=85.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-22179.225 grad(E)=1.056 E(BOND)=705.824 E(ANGL)=276.463 | | E(DIHE)=2874.265 E(IMPR)=60.624 E(VDW )=1882.100 E(ELEC)=-28068.106 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=85.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-22181.606 grad(E)=0.723 E(BOND)=705.775 E(ANGL)=275.931 | | E(DIHE)=2874.105 E(IMPR)=60.419 E(VDW )=1883.390 E(ELEC)=-28070.674 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=85.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-22182.276 grad(E)=0.990 E(BOND)=706.193 E(ANGL)=275.772 | | E(DIHE)=2873.975 E(IMPR)=60.811 E(VDW )=1884.571 E(ELEC)=-28072.933 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=85.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-22183.888 grad(E)=1.472 E(BOND)=707.381 E(ANGL)=275.371 | | E(DIHE)=2873.698 E(IMPR)=61.546 E(VDW )=1886.813 E(ELEC)=-28077.839 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=85.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-22184.197 grad(E)=1.011 E(BOND)=706.906 E(ANGL)=275.401 | | E(DIHE)=2873.774 E(IMPR)=60.810 E(VDW )=1886.155 E(ELEC)=-28076.437 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=85.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-22186.572 grad(E)=0.747 E(BOND)=708.147 E(ANGL)=275.268 | | E(DIHE)=2873.709 E(IMPR)=60.432 E(VDW )=1887.807 E(ELEC)=-28081.019 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=85.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-22186.712 grad(E)=0.926 E(BOND)=708.707 E(ANGL)=275.340 | | E(DIHE)=2873.693 E(IMPR)=60.590 E(VDW )=1888.336 E(ELEC)=-28082.435 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=85.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-22188.857 grad(E)=1.061 E(BOND)=709.564 E(ANGL)=275.482 | | E(DIHE)=2873.733 E(IMPR)=60.732 E(VDW )=1890.295 E(ELEC)=-28087.639 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=85.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-22188.858 grad(E)=1.076 E(BOND)=709.582 E(ANGL)=275.489 | | E(DIHE)=2873.734 E(IMPR)=60.752 E(VDW )=1890.323 E(ELEC)=-28087.711 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=85.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-22190.460 grad(E)=1.224 E(BOND)=709.799 E(ANGL)=275.784 | | E(DIHE)=2873.727 E(IMPR)=61.053 E(VDW )=1892.440 E(ELEC)=-28092.258 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=85.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-22190.569 grad(E)=0.952 E(BOND)=709.678 E(ANGL)=275.673 | | E(DIHE)=2873.726 E(IMPR)=60.703 E(VDW )=1892.003 E(ELEC)=-28091.341 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=85.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-22192.463 grad(E)=0.630 E(BOND)=708.949 E(ANGL)=275.546 | | E(DIHE)=2873.661 E(IMPR)=60.333 E(VDW )=1893.373 E(ELEC)=-28093.404 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=85.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-22192.847 grad(E)=0.839 E(BOND)=708.689 E(ANGL)=275.619 | | E(DIHE)=2873.621 E(IMPR)=60.547 E(VDW )=1894.356 E(ELEC)=-28094.837 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=85.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-22194.925 grad(E)=0.766 E(BOND)=707.792 E(ANGL)=275.006 | | E(DIHE)=2873.623 E(IMPR)=60.472 E(VDW )=1896.393 E(ELEC)=-28097.595 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=85.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-22194.992 grad(E)=0.913 E(BOND)=707.713 E(ANGL)=274.943 | | E(DIHE)=2873.626 E(IMPR)=60.632 E(VDW )=1896.841 E(ELEC)=-28098.184 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=85.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-22195.825 grad(E)=1.515 E(BOND)=707.396 E(ANGL)=274.971 | | E(DIHE)=2873.801 E(IMPR)=61.412 E(VDW )=1899.507 E(ELEC)=-28102.495 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=85.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-22196.323 grad(E)=0.873 E(BOND)=707.386 E(ANGL)=274.878 | | E(DIHE)=2873.731 E(IMPR)=60.544 E(VDW )=1898.480 E(ELEC)=-28100.862 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=85.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-22197.929 grad(E)=0.562 E(BOND)=707.220 E(ANGL)=275.109 | | E(DIHE)=2873.851 E(IMPR)=60.223 E(VDW )=1900.045 E(ELEC)=-28103.918 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=85.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-22198.115 grad(E)=0.716 E(BOND)=707.303 E(ANGL)=275.333 | | E(DIHE)=2873.912 E(IMPR)=60.337 E(VDW )=1900.802 E(ELEC)=-28105.364 | | E(HARM)=0.000 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=85.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-22199.684 grad(E)=0.625 E(BOND)=707.117 E(ANGL)=275.361 | | E(DIHE)=2873.818 E(IMPR)=60.068 E(VDW )=1902.584 E(ELEC)=-28108.239 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=85.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-22199.841 grad(E)=0.839 E(BOND)=707.192 E(ANGL)=275.472 | | E(DIHE)=2873.781 E(IMPR)=60.181 E(VDW )=1903.368 E(ELEC)=-28109.479 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=85.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-22200.654 grad(E)=1.461 E(BOND)=707.357 E(ANGL)=275.189 | | E(DIHE)=2873.647 E(IMPR)=60.612 E(VDW )=1906.200 E(ELEC)=-28113.422 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=85.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-22200.970 grad(E)=0.910 E(BOND)=707.219 E(ANGL)=275.228 | | E(DIHE)=2873.691 E(IMPR)=60.024 E(VDW )=1905.210 E(ELEC)=-28112.060 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=85.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-22202.530 grad(E)=0.574 E(BOND)=707.444 E(ANGL)=274.785 | | E(DIHE)=2873.667 E(IMPR)=59.628 E(VDW )=1907.143 E(ELEC)=-28114.910 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=85.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-22202.796 grad(E)=0.736 E(BOND)=707.773 E(ANGL)=274.647 | | E(DIHE)=2873.659 E(IMPR)=59.712 E(VDW )=1908.356 E(ELEC)=-28116.664 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=85.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-22204.376 grad(E)=0.553 E(BOND)=708.530 E(ANGL)=274.548 | | E(DIHE)=2873.622 E(IMPR)=59.653 E(VDW )=1910.548 E(ELEC)=-28120.793 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=85.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-22204.559 grad(E)=0.737 E(BOND)=709.050 E(ANGL)=274.615 | | E(DIHE)=2873.611 E(IMPR)=59.885 E(VDW )=1911.604 E(ELEC)=-28122.747 | | E(HARM)=0.000 E(CDIH)=3.684 E(NCS )=0.000 E(NOE )=85.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0004 ----------------------- | Etotal =-22205.660 grad(E)=1.184 E(BOND)=710.414 E(ANGL)=274.984 | | E(DIHE)=2873.342 E(IMPR)=60.605 E(VDW )=1914.978 E(ELEC)=-28129.170 | | E(HARM)=0.000 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=85.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-22205.841 grad(E)=0.838 E(BOND)=709.940 E(ANGL)=274.816 | | E(DIHE)=2873.413 E(IMPR)=60.118 E(VDW )=1914.048 E(ELEC)=-28127.421 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=85.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-22207.159 grad(E)=0.710 E(BOND)=710.573 E(ANGL)=274.905 | | E(DIHE)=2873.232 E(IMPR)=60.163 E(VDW )=1916.491 E(ELEC)=-28131.698 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=85.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-22207.160 grad(E)=0.730 E(BOND)=710.600 E(ANGL)=274.913 | | E(DIHE)=2873.227 E(IMPR)=60.187 E(VDW )=1916.563 E(ELEC)=-28131.822 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=85.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-22208.420 grad(E)=0.672 E(BOND)=710.416 E(ANGL)=274.643 | | E(DIHE)=2873.143 E(IMPR)=60.180 E(VDW )=1918.465 E(ELEC)=-28134.426 | | E(HARM)=0.000 E(CDIH)=3.684 E(NCS )=0.000 E(NOE )=85.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-22208.509 grad(E)=0.868 E(BOND)=710.437 E(ANGL)=274.606 | | E(DIHE)=2873.116 E(IMPR)=60.363 E(VDW )=1919.129 E(ELEC)=-28135.322 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=85.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-22209.725 grad(E)=0.825 E(BOND)=710.233 E(ANGL)=274.434 | | E(DIHE)=2873.135 E(IMPR)=60.257 E(VDW )=1921.717 E(ELEC)=-28138.667 | | E(HARM)=0.000 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=85.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-22209.737 grad(E)=0.748 E(BOND)=710.229 E(ANGL)=274.435 | | E(DIHE)=2873.133 E(IMPR)=60.188 E(VDW )=1921.483 E(ELEC)=-28138.369 | | E(HARM)=0.000 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=85.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-22211.009 grad(E)=0.577 E(BOND)=709.993 E(ANGL)=274.411 | | E(DIHE)=2873.179 E(IMPR)=60.013 E(VDW )=1923.229 E(ELEC)=-28140.992 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=85.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-22211.250 grad(E)=0.821 E(BOND)=710.016 E(ANGL)=274.508 | | E(DIHE)=2873.214 E(IMPR)=60.168 E(VDW )=1924.406 E(ELEC)=-28142.729 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=85.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-22211.977 grad(E)=1.198 E(BOND)=710.012 E(ANGL)=274.966 | | E(DIHE)=2873.133 E(IMPR)=60.548 E(VDW )=1927.371 E(ELEC)=-28147.256 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=85.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-22212.246 grad(E)=0.738 E(BOND)=709.934 E(ANGL)=274.756 | | E(DIHE)=2873.159 E(IMPR)=60.050 E(VDW )=1926.348 E(ELEC)=-28145.711 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=85.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-22213.403 grad(E)=0.483 E(BOND)=709.624 E(ANGL)=274.748 | | E(DIHE)=2873.090 E(IMPR)=59.884 E(VDW )=1927.912 E(ELEC)=-28147.924 | | E(HARM)=0.000 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=85.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-22213.671 grad(E)=0.638 E(BOND)=709.586 E(ANGL)=274.862 | | E(DIHE)=2873.042 E(IMPR)=60.005 E(VDW )=1929.129 E(ELEC)=-28149.619 | | E(HARM)=0.000 E(CDIH)=3.687 E(NCS )=0.000 E(NOE )=85.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-22214.967 grad(E)=0.517 E(BOND)=709.222 E(ANGL)=274.331 | | E(DIHE)=2873.032 E(IMPR)=60.001 E(VDW )=1931.202 E(ELEC)=-28152.009 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=85.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-22215.032 grad(E)=0.636 E(BOND)=709.200 E(ANGL)=274.241 | | E(DIHE)=2873.031 E(IMPR)=60.143 E(VDW )=1931.790 E(ELEC)=-28152.675 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=85.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0004 ----------------------- | Etotal =-22216.287 grad(E)=0.802 E(BOND)=709.494 E(ANGL)=273.798 | | E(DIHE)=2872.984 E(IMPR)=60.023 E(VDW )=1934.390 E(ELEC)=-28156.252 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=85.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-22216.294 grad(E)=0.749 E(BOND)=709.451 E(ANGL)=273.811 | | E(DIHE)=2872.986 E(IMPR)=59.988 E(VDW )=1934.218 E(ELEC)=-28156.018 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=85.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-22216.848 grad(E)=1.198 E(BOND)=710.285 E(ANGL)=273.863 | | E(DIHE)=2872.884 E(IMPR)=60.285 E(VDW )=1936.597 E(ELEC)=-28160.155 | | E(HARM)=0.000 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=85.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-22217.103 grad(E)=0.720 E(BOND)=709.920 E(ANGL)=273.799 | | E(DIHE)=2872.919 E(IMPR)=59.848 E(VDW )=1935.734 E(ELEC)=-28158.670 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=85.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-22218.154 grad(E)=0.481 E(BOND)=710.340 E(ANGL)=273.943 | | E(DIHE)=2872.829 E(IMPR)=59.586 E(VDW )=1937.095 E(ELEC)=-28161.392 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=85.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-22218.353 grad(E)=0.639 E(BOND)=710.760 E(ANGL)=274.136 | | E(DIHE)=2872.774 E(IMPR)=59.631 E(VDW )=1938.007 E(ELEC)=-28163.186 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=85.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-22219.449 grad(E)=0.670 E(BOND)=710.915 E(ANGL)=274.274 | | E(DIHE)=2872.684 E(IMPR)=59.654 E(VDW )=1939.662 E(ELEC)=-28166.152 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=85.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-22219.466 grad(E)=0.757 E(BOND)=710.970 E(ANGL)=274.315 | | E(DIHE)=2872.672 E(IMPR)=59.732 E(VDW )=1939.896 E(ELEC)=-28166.563 | | E(HARM)=0.000 E(CDIH)=3.649 E(NCS )=0.000 E(NOE )=85.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-22220.301 grad(E)=0.828 E(BOND)=711.099 E(ANGL)=274.267 | | E(DIHE)=2872.581 E(IMPR)=59.921 E(VDW )=1941.719 E(ELEC)=-28169.434 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=85.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-22220.356 grad(E)=0.645 E(BOND)=711.033 E(ANGL)=274.248 | | E(DIHE)=2872.598 E(IMPR)=59.738 E(VDW )=1941.350 E(ELEC)=-28168.861 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=85.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-22221.284 grad(E)=0.458 E(BOND)=711.040 E(ANGL)=273.957 | | E(DIHE)=2872.583 E(IMPR)=59.684 E(VDW )=1942.372 E(ELEC)=-28170.548 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=85.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-22221.515 grad(E)=0.639 E(BOND)=711.203 E(ANGL)=273.818 | | E(DIHE)=2872.574 E(IMPR)=59.876 E(VDW )=1943.208 E(ELEC)=-28171.901 | | E(HARM)=0.000 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=85.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-22222.372 grad(E)=0.920 E(BOND)=711.720 E(ANGL)=273.888 | | E(DIHE)=2872.568 E(IMPR)=60.212 E(VDW )=1944.976 E(ELEC)=-28175.605 | | E(HARM)=0.000 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=86.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-22222.427 grad(E)=0.729 E(BOND)=711.573 E(ANGL)=273.848 | | E(DIHE)=2872.568 E(IMPR)=60.005 E(VDW )=1944.624 E(ELEC)=-28174.879 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=86.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-22223.479 grad(E)=0.583 E(BOND)=711.840 E(ANGL)=274.157 | | E(DIHE)=2872.538 E(IMPR)=59.829 E(VDW )=1946.077 E(ELEC)=-28177.810 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=86.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-22223.504 grad(E)=0.677 E(BOND)=711.929 E(ANGL)=274.239 | | E(DIHE)=2872.534 E(IMPR)=59.889 E(VDW )=1946.345 E(ELEC)=-28178.342 | | E(HARM)=0.000 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=86.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-22224.404 grad(E)=0.756 E(BOND)=711.777 E(ANGL)=274.424 | | E(DIHE)=2872.473 E(IMPR)=59.824 E(VDW )=1947.943 E(ELEC)=-28180.766 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=86.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-22224.404 grad(E)=0.742 E(BOND)=711.777 E(ANGL)=274.418 | | E(DIHE)=2872.474 E(IMPR)=59.814 E(VDW )=1947.914 E(ELEC)=-28180.723 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=86.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-22225.397 grad(E)=0.549 E(BOND)=711.302 E(ANGL)=274.254 | | E(DIHE)=2872.430 E(IMPR)=59.632 E(VDW )=1949.494 E(ELEC)=-28182.464 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=86.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-22225.408 grad(E)=0.606 E(BOND)=711.272 E(ANGL)=274.250 | | E(DIHE)=2872.426 E(IMPR)=59.670 E(VDW )=1949.678 E(ELEC)=-28182.663 | | E(HARM)=0.000 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=86.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-22226.340 grad(E)=0.420 E(BOND)=710.761 E(ANGL)=273.841 | | E(DIHE)=2872.424 E(IMPR)=59.560 E(VDW )=1950.831 E(ELEC)=-28183.750 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=86.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-22226.518 grad(E)=0.570 E(BOND)=710.553 E(ANGL)=273.653 | | E(DIHE)=2872.427 E(IMPR)=59.679 E(VDW )=1951.613 E(ELEC)=-28184.472 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=86.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-22227.394 grad(E)=0.767 E(BOND)=710.581 E(ANGL)=273.694 | | E(DIHE)=2872.424 E(IMPR)=59.809 E(VDW )=1953.356 E(ELEC)=-28187.175 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=86.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-22227.404 grad(E)=0.691 E(BOND)=710.554 E(ANGL)=273.674 | | E(DIHE)=2872.424 E(IMPR)=59.747 E(VDW )=1953.187 E(ELEC)=-28186.917 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=86.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-22228.049 grad(E)=0.767 E(BOND)=710.920 E(ANGL)=274.016 | | E(DIHE)=2872.435 E(IMPR)=59.782 E(VDW )=1954.729 E(ELEC)=-28189.762 | | E(HARM)=0.000 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=86.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-22228.101 grad(E)=0.584 E(BOND)=710.810 E(ANGL)=273.920 | | E(DIHE)=2872.432 E(IMPR)=59.647 E(VDW )=1954.397 E(ELEC)=-28189.156 | | E(HARM)=0.000 E(CDIH)=3.626 E(NCS )=0.000 E(NOE )=86.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-22228.852 grad(E)=0.426 E(BOND)=710.958 E(ANGL)=273.978 | | E(DIHE)=2872.528 E(IMPR)=59.495 E(VDW )=1955.219 E(ELEC)=-28190.854 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=86.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0002 ----------------------- | Etotal =-22229.142 grad(E)=0.618 E(BOND)=711.299 E(ANGL)=274.150 | | E(DIHE)=2872.639 E(IMPR)=59.558 E(VDW )=1956.148 E(ELEC)=-28192.740 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=86.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-22229.538 grad(E)=1.122 E(BOND)=711.621 E(ANGL)=274.064 | | E(DIHE)=2872.830 E(IMPR)=59.947 E(VDW )=1957.948 E(ELEC)=-28195.728 | | E(HARM)=0.000 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=86.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-22229.785 grad(E)=0.652 E(BOND)=711.438 E(ANGL)=274.058 | | E(DIHE)=2872.756 E(IMPR)=59.511 E(VDW )=1957.254 E(ELEC)=-28194.588 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=86.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-22230.604 grad(E)=0.446 E(BOND)=711.425 E(ANGL)=273.874 | | E(DIHE)=2872.770 E(IMPR)=59.406 E(VDW )=1958.436 E(ELEC)=-28196.255 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=86.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-22230.670 grad(E)=0.563 E(BOND)=711.485 E(ANGL)=273.847 | | E(DIHE)=2872.776 E(IMPR)=59.492 E(VDW )=1958.887 E(ELEC)=-28196.882 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=86.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-22231.547 grad(E)=0.402 E(BOND)=711.692 E(ANGL)=273.873 | | E(DIHE)=2872.749 E(IMPR)=59.404 E(VDW )=1960.192 E(ELEC)=-28199.093 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=86.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-22231.655 grad(E)=0.532 E(BOND)=711.887 E(ANGL)=273.944 | | E(DIHE)=2872.737 E(IMPR)=59.518 E(VDW )=1960.845 E(ELEC)=-28200.184 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=86.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-22232.594 grad(E)=0.542 E(BOND)=712.613 E(ANGL)=274.184 | | E(DIHE)=2872.719 E(IMPR)=59.534 E(VDW )=1962.608 E(ELEC)=-28203.790 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=85.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-22232.598 grad(E)=0.580 E(BOND)=712.688 E(ANGL)=274.215 | | E(DIHE)=2872.718 E(IMPR)=59.559 E(VDW )=1962.738 E(ELEC)=-28204.051 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=85.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-22232.816 grad(E)=1.196 E(BOND)=713.140 E(ANGL)=274.148 | | E(DIHE)=2872.760 E(IMPR)=60.164 E(VDW )=1964.588 E(ELEC)=-28207.128 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=85.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-22233.131 grad(E)=0.628 E(BOND)=712.886 E(ANGL)=274.141 | | E(DIHE)=2872.741 E(IMPR)=59.596 E(VDW )=1963.779 E(ELEC)=-28205.793 | | E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=85.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0001 ----------------------- | Etotal =-22233.872 grad(E)=0.395 E(BOND)=712.760 E(ANGL)=273.867 | | E(DIHE)=2872.750 E(IMPR)=59.462 E(VDW )=1964.832 E(ELEC)=-28207.070 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=85.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-22234.005 grad(E)=0.507 E(BOND)=712.789 E(ANGL)=273.766 | | E(DIHE)=2872.759 E(IMPR)=59.515 E(VDW )=1965.515 E(ELEC)=-28207.884 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=85.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-22234.711 grad(E)=0.491 E(BOND)=712.327 E(ANGL)=273.491 | | E(DIHE)=2872.763 E(IMPR)=59.440 E(VDW )=1966.718 E(ELEC)=-28209.012 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=85.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-22234.755 grad(E)=0.625 E(BOND)=712.226 E(ANGL)=273.433 | | E(DIHE)=2872.766 E(IMPR)=59.513 E(VDW )=1967.101 E(ELEC)=-28209.367 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=85.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-22235.306 grad(E)=0.682 E(BOND)=712.001 E(ANGL)=273.470 | | E(DIHE)=2872.761 E(IMPR)=59.387 E(VDW )=1968.697 E(ELEC)=-28211.205 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=85.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-22235.347 grad(E)=0.523 E(BOND)=712.018 E(ANGL)=273.443 | | E(DIHE)=2872.761 E(IMPR)=59.312 E(VDW )=1968.361 E(ELEC)=-28210.822 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=85.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-22235.945 grad(E)=0.361 E(BOND)=712.076 E(ANGL)=273.635 | | E(DIHE)=2872.672 E(IMPR)=59.186 E(VDW )=1969.203 E(ELEC)=-28212.236 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=85.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-22236.090 grad(E)=0.495 E(BOND)=712.214 E(ANGL)=273.848 | | E(DIHE)=2872.605 E(IMPR)=59.245 E(VDW )=1969.877 E(ELEC)=-28213.353 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=85.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-22236.772 grad(E)=0.541 E(BOND)=712.294 E(ANGL)=274.201 | | E(DIHE)=2872.492 E(IMPR)=59.239 E(VDW )=1971.118 E(ELEC)=-28215.475 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=85.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-22236.772 grad(E)=0.555 E(BOND)=712.301 E(ANGL)=274.213 | | E(DIHE)=2872.489 E(IMPR)=59.248 E(VDW )=1971.151 E(ELEC)=-28215.531 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=85.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-22237.336 grad(E)=0.628 E(BOND)=712.139 E(ANGL)=274.304 | | E(DIHE)=2872.368 E(IMPR)=59.320 E(VDW )=1972.479 E(ELEC)=-28217.211 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=85.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-22237.354 grad(E)=0.529 E(BOND)=712.144 E(ANGL)=274.278 | | E(DIHE)=2872.386 E(IMPR)=59.244 E(VDW )=1972.281 E(ELEC)=-28216.963 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=85.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-22237.992 grad(E)=0.461 E(BOND)=711.908 E(ANGL)=274.125 | | E(DIHE)=2872.293 E(IMPR)=59.209 E(VDW )=1973.350 E(ELEC)=-28218.090 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=85.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-22238.020 grad(E)=0.563 E(BOND)=711.884 E(ANGL)=274.108 | | E(DIHE)=2872.270 E(IMPR)=59.271 E(VDW )=1973.628 E(ELEC)=-28218.379 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=85.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-22238.405 grad(E)=0.767 E(BOND)=712.158 E(ANGL)=274.027 | | E(DIHE)=2872.218 E(IMPR)=59.480 E(VDW )=1974.956 E(ELEC)=-28220.373 | | E(HARM)=0.000 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=85.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-22238.489 grad(E)=0.514 E(BOND)=712.046 E(ANGL)=274.031 | | E(DIHE)=2872.233 E(IMPR)=59.276 E(VDW )=1974.559 E(ELEC)=-28219.782 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=85.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-22239.063 grad(E)=0.336 E(BOND)=712.420 E(ANGL)=274.011 | | E(DIHE)=2872.227 E(IMPR)=59.192 E(VDW )=1975.279 E(ELEC)=-28221.325 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=85.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-22239.219 grad(E)=0.442 E(BOND)=712.858 E(ANGL)=274.069 | | E(DIHE)=2872.224 E(IMPR)=59.245 E(VDW )=1975.906 E(ELEC)=-28222.648 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=85.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-22239.830 grad(E)=0.484 E(BOND)=713.151 E(ANGL)=273.944 | | E(DIHE)=2872.176 E(IMPR)=59.314 E(VDW )=1976.863 E(ELEC)=-28224.494 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=85.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-22239.842 grad(E)=0.556 E(BOND)=713.220 E(ANGL)=273.940 | | E(DIHE)=2872.169 E(IMPR)=59.366 E(VDW )=1977.014 E(ELEC)=-28224.782 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=85.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-22240.265 grad(E)=0.687 E(BOND)=713.392 E(ANGL)=273.691 | | E(DIHE)=2872.160 E(IMPR)=59.558 E(VDW )=1978.046 E(ELEC)=-28226.403 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=85.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-22240.313 grad(E)=0.504 E(BOND)=713.324 E(ANGL)=273.732 | | E(DIHE)=2872.162 E(IMPR)=59.412 E(VDW )=1977.794 E(ELEC)=-28226.012 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=85.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-22240.862 grad(E)=0.349 E(BOND)=713.139 E(ANGL)=273.469 | | E(DIHE)=2872.179 E(IMPR)=59.386 E(VDW )=1978.366 E(ELEC)=-28226.640 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=85.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-22240.967 grad(E)=0.475 E(BOND)=713.089 E(ANGL)=273.343 | | E(DIHE)=2872.193 E(IMPR)=59.492 E(VDW )=1978.751 E(ELEC)=-28227.054 | | E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=85.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-22241.441 grad(E)=0.644 E(BOND)=713.086 E(ANGL)=273.172 | | E(DIHE)=2872.174 E(IMPR)=59.659 E(VDW )=1979.489 E(ELEC)=-28228.256 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=85.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-22241.456 grad(E)=0.545 E(BOND)=713.068 E(ANGL)=273.186 | | E(DIHE)=2872.176 E(IMPR)=59.582 E(VDW )=1979.379 E(ELEC)=-28228.079 | | E(HARM)=0.000 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=85.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-22241.918 grad(E)=0.490 E(BOND)=713.141 E(ANGL)=273.206 | | E(DIHE)=2872.140 E(IMPR)=59.617 E(VDW )=1979.978 E(ELEC)=-28229.278 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=85.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-22241.919 grad(E)=0.462 E(BOND)=713.132 E(ANGL)=273.201 | | E(DIHE)=2872.141 E(IMPR)=59.598 E(VDW )=1979.945 E(ELEC)=-28229.213 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=85.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-22242.413 grad(E)=0.311 E(BOND)=713.062 E(ANGL)=273.327 | | E(DIHE)=2872.133 E(IMPR)=59.464 E(VDW )=1980.334 E(ELEC)=-28230.003 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=85.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-22242.562 grad(E)=0.419 E(BOND)=713.094 E(ANGL)=273.507 | | E(DIHE)=2872.128 E(IMPR)=59.470 E(VDW )=1980.702 E(ELEC)=-28230.734 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=85.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-22243.172 grad(E)=0.395 E(BOND)=712.768 E(ANGL)=273.522 | | E(DIHE)=2872.190 E(IMPR)=59.467 E(VDW )=1981.179 E(ELEC)=-28231.358 | | E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=85.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-22243.188 grad(E)=0.461 E(BOND)=712.739 E(ANGL)=273.546 | | E(DIHE)=2872.202 E(IMPR)=59.504 E(VDW )=1981.270 E(ELEC)=-28231.472 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=85.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-22243.380 grad(E)=0.914 E(BOND)=712.494 E(ANGL)=273.487 | | E(DIHE)=2872.202 E(IMPR)=59.801 E(VDW )=1981.735 E(ELEC)=-28232.025 | | E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=85.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-22243.557 grad(E)=0.507 E(BOND)=712.554 E(ANGL)=273.486 | | E(DIHE)=2872.201 E(IMPR)=59.497 E(VDW )=1981.541 E(ELEC)=-28231.801 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=85.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-22244.037 grad(E)=0.332 E(BOND)=712.486 E(ANGL)=273.415 | | E(DIHE)=2872.164 E(IMPR)=59.414 E(VDW )=1981.732 E(ELEC)=-28232.221 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=85.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-22244.084 grad(E)=0.421 E(BOND)=712.501 E(ANGL)=273.413 | | E(DIHE)=2872.149 E(IMPR)=59.455 E(VDW )=1981.816 E(ELEC)=-28232.398 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=85.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-22244.529 grad(E)=0.408 E(BOND)=712.719 E(ANGL)=273.465 | | E(DIHE)=2872.151 E(IMPR)=59.482 E(VDW )=1981.903 E(ELEC)=-28233.210 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=85.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-22244.554 grad(E)=0.514 E(BOND)=712.808 E(ANGL)=273.497 | | E(DIHE)=2872.153 E(IMPR)=59.552 E(VDW )=1981.931 E(ELEC)=-28233.449 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=85.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-22244.927 grad(E)=0.527 E(BOND)=713.357 E(ANGL)=273.581 | | E(DIHE)=2872.168 E(IMPR)=59.642 E(VDW )=1982.000 E(ELEC)=-28234.602 | | E(HARM)=0.000 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=85.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-22244.943 grad(E)=0.428 E(BOND)=713.247 E(ANGL)=273.557 | | E(DIHE)=2872.165 E(IMPR)=59.575 E(VDW )=1981.987 E(ELEC)=-28234.406 | | E(HARM)=0.000 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=85.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-22245.342 grad(E)=0.289 E(BOND)=713.462 E(ANGL)=273.382 | | E(DIHE)=2872.152 E(IMPR)=59.597 E(VDW )=1981.978 E(ELEC)=-28234.875 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=85.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-22245.450 grad(E)=0.392 E(BOND)=713.715 E(ANGL)=273.273 | | E(DIHE)=2872.142 E(IMPR)=59.729 E(VDW )=1981.975 E(ELEC)=-28235.277 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=85.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-22245.950 grad(E)=0.345 E(BOND)=713.708 E(ANGL)=273.132 | | E(DIHE)=2872.047 E(IMPR)=59.603 E(VDW )=1981.993 E(ELEC)=-28235.582 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=85.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-22245.968 grad(E)=0.413 E(BOND)=713.737 E(ANGL)=273.119 | | E(DIHE)=2872.026 E(IMPR)=59.615 E(VDW )=1981.999 E(ELEC)=-28235.651 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=85.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-22246.333 grad(E)=0.626 E(BOND)=713.660 E(ANGL)=273.547 | | E(DIHE)=2871.890 E(IMPR)=59.612 E(VDW )=1981.938 E(ELEC)=-28236.212 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=85.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-22246.368 grad(E)=0.474 E(BOND)=713.653 E(ANGL)=273.435 | | E(DIHE)=2871.920 E(IMPR)=59.539 E(VDW )=1981.950 E(ELEC)=-28236.085 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=85.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-22246.792 grad(E)=0.402 E(BOND)=713.702 E(ANGL)=273.909 | | E(DIHE)=2871.860 E(IMPR)=59.425 E(VDW )=1981.861 E(ELEC)=-28236.742 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=85.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-22246.793 grad(E)=0.426 E(BOND)=713.712 E(ANGL)=273.943 | | E(DIHE)=2871.856 E(IMPR)=59.432 E(VDW )=1981.855 E(ELEC)=-28236.784 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=85.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-22247.140 grad(E)=0.455 E(BOND)=713.691 E(ANGL)=274.051 | | E(DIHE)=2871.857 E(IMPR)=59.431 E(VDW )=1981.816 E(ELEC)=-28237.177 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=85.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-22247.140 grad(E)=0.454 E(BOND)=713.691 E(ANGL)=274.051 | | E(DIHE)=2871.857 E(IMPR)=59.431 E(VDW )=1981.816 E(ELEC)=-28237.177 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=85.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-22247.523 grad(E)=0.348 E(BOND)=713.568 E(ANGL)=273.909 | | E(DIHE)=2871.885 E(IMPR)=59.369 E(VDW )=1981.834 E(ELEC)=-28237.297 | | E(HARM)=0.000 E(CDIH)=3.570 E(NCS )=0.000 E(NOE )=85.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-22247.527 grad(E)=0.384 E(BOND)=713.564 E(ANGL)=273.899 | | E(DIHE)=2871.888 E(IMPR)=59.384 E(VDW )=1981.836 E(ELEC)=-28237.311 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=85.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-22247.898 grad(E)=0.297 E(BOND)=713.256 E(ANGL)=273.721 | | E(DIHE)=2871.898 E(IMPR)=59.343 E(VDW )=1981.893 E(ELEC)=-28237.186 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=85.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-22247.948 grad(E)=0.403 E(BOND)=713.134 E(ANGL)=273.651 | | E(DIHE)=2871.904 E(IMPR)=59.397 E(VDW )=1981.926 E(ELEC)=-28237.120 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=85.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-22248.256 grad(E)=0.576 E(BOND)=712.859 E(ANGL)=273.620 | | E(DIHE)=2871.909 E(IMPR)=59.503 E(VDW )=1981.989 E(ELEC)=-28237.186 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=85.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-22248.280 grad(E)=0.446 E(BOND)=712.899 E(ANGL)=273.615 | | E(DIHE)=2871.908 E(IMPR)=59.425 E(VDW )=1981.975 E(ELEC)=-28237.173 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.787 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.687 E(NOE)= 23.597 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.787 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.687 E(NOE)= 23.597 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.787 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.687 E(NOE)= 23.597 NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.787 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.687 E(NOE)= 23.597 NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.943 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.233 E(NOE)= 2.704 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.393 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.253 E(NOE)= 3.210 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.517 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.247 E(NOE)= 3.046 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.770 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.220 E(NOE)= 2.415 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.576 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.226 E(NOE)= 2.549 ========== spectrum 1 restraint 964 ========== set-i-atoms 49 TRP HN set-j-atoms 49 TRP HD1 R= 3.707 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.227 E(NOE)= 2.584 ========== spectrum 1 restraint 1394 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.842 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.272 E(NOE)= 3.696 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.787 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.687 E(NOE)= 23.597 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 8 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 8 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 8.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.926 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.126 E(NOE)= 0.799 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.934 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.104 E(NOE)= 0.541 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.960 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.160 E(NOE)= 1.286 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.992 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.132 E(NOE)= 0.867 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.936 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.136 E(NOE)= 0.924 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.988 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.128 E(NOE)= 0.823 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.943 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.233 E(NOE)= 2.704 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.927 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.157 E(NOE)= 1.229 ========== spectrum 1 restraint 53 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB1 R= 3.480 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.120 E(NOE)= 0.715 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.605 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.155 E(NOE)= 1.209 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.393 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.253 E(NOE)= 3.210 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.220 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.110 E(NOE)= 0.608 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.563 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.113 E(NOE)= 0.642 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.458 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.158 E(NOE)= 1.252 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.867 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.167 E(NOE)= 1.392 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.517 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.247 E(NOE)= 3.046 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.770 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.220 E(NOE)= 2.415 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.861 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.101 E(NOE)= 0.508 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.802 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.102 E(NOE)= 0.525 ========== spectrum 1 restraint 211 ========== set-i-atoms 77 THR HA set-j-atoms 80 LEU HN R= 3.395 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.125 E(NOE)= 0.781 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.915 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.145 E(NOE)= 1.045 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.929 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.159 E(NOE)= 1.272 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.541 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.121 E(NOE)= 0.735 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.508 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.148 E(NOE)= 1.094 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.560 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.140 E(NOE)= 0.984 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.437 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.137 E(NOE)= 0.936 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.553 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.103 E(NOE)= 0.534 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.634 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.154 E(NOE)= 1.182 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.319 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.109 E(NOE)= 0.595 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.416 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.176 E(NOE)= 1.544 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.570 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.150 E(NOE)= 1.126 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.764 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.114 E(NOE)= 0.648 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.272 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.192 E(NOE)= 1.837 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.212 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.172 E(NOE)= 1.482 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.576 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.226 E(NOE)= 2.549 ========== spectrum 1 restraint 964 ========== set-i-atoms 49 TRP HN set-j-atoms 49 TRP HD1 R= 3.707 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.227 E(NOE)= 2.584 ========== spectrum 1 restraint 1211 ========== set-i-atoms 49 TRP HH2 set-j-atoms 92 MET HG1 92 MET HG2 R= 5.731 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.161 E(NOE)= 1.300 ========== spectrum 1 restraint 1394 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.842 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.272 E(NOE)= 3.696 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.787 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.687 E(NOE)= 23.597 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.230 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.130 E(NOE)= 0.850 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 40 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.1)= 40 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 40.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.341282E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.564 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.563620 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.273 1.329 -0.056 0.781 250.000 ( 80 N | 80 CA ) 1.405 1.458 -0.053 0.696 250.000 ( 95 N | 95 CA ) 1.403 1.458 -0.055 0.748 250.000 ( 95 C | 96 N ) 1.272 1.329 -0.057 0.817 250.000 ( 105 CA | 105 C ) 1.471 1.525 -0.054 0.719 250.000 ( 106 N | 106 CA ) 1.400 1.458 -0.058 0.834 250.000 ( 105 C | 106 N ) 1.273 1.329 -0.056 0.786 250.000 ( 111 CG | 111 CD ) 1.469 1.520 -0.051 0.653 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 8 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188605E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 8.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 31 HN | 31 N | 31 CA ) 113.399 119.237 -5.838 0.519 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.780 109.283 -5.503 0.461 50.000 ( 38 HN | 38 N | 38 CA ) 113.149 119.237 -6.088 0.564 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.086 108.724 -6.638 0.671 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.296 108.724 5.573 0.473 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.403 108.693 5.710 0.497 50.000 ( 46 CA | 46 CB | 46 HB ) 101.307 108.278 -6.970 0.740 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 115.266 109.500 5.766 0.506 50.000 ( 49 CG | 49 CD1 | 49 HD1 ) 116.886 124.504 -7.617 0.884 50.000 ( 49 HD1 | 49 CD1 | 49 NE1 ) 131.637 125.880 5.756 0.505 50.000 ( 48 C | 49 N | 49 HN ) 124.640 119.249 5.391 0.443 50.000 ( 54 HH21| 54 NH2 | 54 HH22) 114.968 120.002 -5.034 0.386 50.000 ( 63 CA | 63 CB | 63 HB2 ) 103.906 109.283 -5.377 0.440 50.000 ( 74 N | 74 CA | 74 C ) 105.768 111.140 -5.371 2.197 250.000 ( 74 CA | 74 CB | 74 CG ) 120.083 114.059 6.024 2.763 250.000 ( 74 HZ2 | 74 NZ | 74 HZ3 ) 102.248 108.199 -5.951 0.539 50.000 ( 95 N | 95 CA | 95 C ) 105.594 111.140 -5.546 2.342 250.000 ( 96 CB | 96 CA | 96 C ) 115.535 110.109 5.426 2.242 250.000 ( 97 HN | 97 N | 97 CA ) 113.763 119.237 -5.473 0.456 50.000 ( 98 HA | 98 CA | 98 C ) 114.766 108.991 5.775 0.508 50.000 ( 99 CE | 99 NZ | 99 HZ1 ) 115.020 109.469 5.550 0.469 50.000 ( 105 HN | 105 N | 105 CA ) 112.517 119.237 -6.719 0.688 50.000 ( 105 CA | 105 CB | 105 HB2 ) 102.714 109.283 -6.569 0.657 50.000 ( 104 C | 105 N | 105 HN ) 127.459 119.249 8.210 1.027 50.000 ( 106 CB | 106 CG | 106 HG1 ) 100.853 108.724 -7.870 0.943 50.000 ( 106 HG2 | 106 CG | 106 CD ) 114.064 108.724 5.341 0.434 50.000 ( 115 C | 116 N | 116 HN ) 113.999 119.249 -5.250 0.420 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.551 109.283 -6.732 0.690 50.000 ( 123 HN | 123 N | 123 CA ) 113.171 119.237 -6.065 0.560 50.000 ( 123 CB | 123 CG | 123 HG ) 100.881 109.249 -8.368 1.067 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 30 RMS deviation= 1.126 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.12649 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 30.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 40 CA | 40 C | 41 N | 41 CA ) -173.574 180.000 -6.426 1.258 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) -170.219 180.000 -9.781 2.914 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.069 180.000 5.931 1.072 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -174.395 180.000 -5.605 0.957 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) -174.373 180.000 -5.627 0.964 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 174.289 180.000 5.711 0.994 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -173.025 180.000 -6.975 1.482 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -173.740 180.000 -6.260 1.194 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) -172.779 180.000 -7.221 1.588 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 172.712 180.000 7.288 1.618 100.000 0 ( 103 CA | 103 C | 104 N | 104 CA ) 173.158 180.000 6.842 1.426 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 174.470 180.000 5.530 0.931 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -173.911 180.000 -6.089 1.129 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.184 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.18367 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 13.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 2.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4074 atoms have been selected out of 6034 SELRPN: 4074 atoms have been selected out of 6034 SELRPN: 4074 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1960 atoms have been selected out of 6034 SELRPN: 1960 atoms have been selected out of 6034 SELRPN: 1960 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1960 atoms have been selected out of 6034 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12222 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22435.132 grad(E)=2.691 E(BOND)=712.899 E(ANGL)=143.985 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1981.975 E(ELEC)=-28237.173 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 835685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.4119 ----------------------- | Etotal =-1683.292 grad(E)=93.701 E(BOND)=9860.421 E(ANGL)=11732.522 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=2562.498 E(ELEC)=-28801.914 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0010 ----------------------- | Etotal =-22435.253 grad(E)=2.696 E(BOND)=713.781 E(ANGL)=144.610 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1981.890 E(ELEC)=-28238.716 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-22435.455 grad(E)=2.693 E(BOND)=713.708 E(ANGL)=144.327 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1981.803 E(ELEC)=-28238.474 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =-22435.619 grad(E)=2.701 E(BOND)=713.693 E(ANGL)=143.835 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1981.651 E(ELEC)=-28237.979 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-22436.215 grad(E)=2.694 E(BOND)=713.704 E(ANGL)=143.773 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1981.344 E(ELEC)=-28238.218 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0010 ----------------------- | Etotal =-22436.597 grad(E)=2.693 E(BOND)=714.083 E(ANGL)=143.744 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1980.987 E(ELEC)=-28238.593 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0015 ----------------------- | Etotal =-22436.580 grad(E)=2.725 E(BOND)=714.832 E(ANGL)=146.030 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1980.643 E(ELEC)=-28241.266 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0008 ----------------------- | Etotal =-22436.760 grad(E)=2.696 E(BOND)=714.382 E(ANGL)=144.761 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1980.813 E(ELEC)=-28239.897 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-22436.959 grad(E)=2.691 E(BOND)=712.662 E(ANGL)=144.223 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1980.391 E(ELEC)=-28237.417 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-22436.970 grad(E)=2.692 E(BOND)=712.193 E(ANGL)=144.086 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1980.271 E(ELEC)=-28236.702 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-22437.146 grad(E)=2.692 E(BOND)=712.088 E(ANGL)=144.029 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1979.918 E(ELEC)=-28236.362 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0044 ----------------------- | Etotal =-22437.791 grad(E)=2.708 E(BOND)=711.684 E(ANGL)=143.707 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1977.307 E(ELEC)=-28233.671 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0009 ----------------------- | Etotal =-22437.636 grad(E)=2.758 E(BOND)=715.345 E(ANGL)=146.209 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1974.765 E(ELEC)=-28237.137 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-22438.166 grad(E)=2.698 E(BOND)=713.232 E(ANGL)=144.586 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1976.105 E(ELEC)=-28235.270 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-22438.367 grad(E)=2.690 E(BOND)=713.011 E(ANGL)=144.075 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1975.536 E(ELEC)=-28234.171 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-22438.373 grad(E)=2.691 E(BOND)=712.992 E(ANGL)=143.983 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1975.427 E(ELEC)=-28233.957 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-22438.450 grad(E)=2.690 E(BOND)=713.126 E(ANGL)=144.038 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1975.297 E(ELEC)=-28234.093 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0043 ----------------------- | Etotal =-22438.860 grad(E)=2.703 E(BOND)=714.467 E(ANGL)=144.638 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1974.166 E(ELEC)=-28235.312 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0012 ----------------------- | Etotal =-22438.881 grad(E)=2.711 E(BOND)=714.893 E(ANGL)=144.842 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1973.857 E(ELEC)=-28235.655 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-22439.395 grad(E)=2.697 E(BOND)=714.724 E(ANGL)=144.169 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1972.296 E(ELEC)=-28233.766 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-22439.395 grad(E)=2.697 E(BOND)=714.724 E(ANGL)=144.164 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1972.276 E(ELEC)=-28233.740 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-22439.603 grad(E)=2.692 E(BOND)=713.612 E(ANGL)=143.699 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1971.691 E(ELEC)=-28231.787 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-22439.604 grad(E)=2.692 E(BOND)=713.549 E(ANGL)=143.673 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1971.654 E(ELEC)=-28231.662 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-22439.724 grad(E)=2.690 E(BOND)=713.105 E(ANGL)=144.075 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1971.319 E(ELEC)=-28231.406 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-22439.764 grad(E)=2.692 E(BOND)=712.728 E(ANGL)=144.487 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1970.993 E(ELEC)=-28231.154 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0010 ----------------------- | Etotal =-22439.914 grad(E)=2.696 E(BOND)=710.343 E(ANGL)=143.351 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1970.101 E(ELEC)=-28226.890 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22439.914 grad(E)=2.696 E(BOND)=710.363 E(ANGL)=143.361 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1970.108 E(ELEC)=-28226.928 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-22440.131 grad(E)=2.693 E(BOND)=711.024 E(ANGL)=143.941 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1969.385 E(ELEC)=-28227.663 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0003 ----------------------- | Etotal =-22440.185 grad(E)=2.697 E(BOND)=711.615 E(ANGL)=144.456 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1968.813 E(ELEC)=-28228.250 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-22440.614 grad(E)=2.692 E(BOND)=712.181 E(ANGL)=144.442 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1967.504 E(ELEC)=-28227.923 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0009 ----------------------- | Etotal =-22440.834 grad(E)=2.691 E(BOND)=713.205 E(ANGL)=144.469 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1965.746 E(ELEC)=-28227.435 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0015 ----------------------- | Etotal =-22440.611 grad(E)=2.731 E(BOND)=709.154 E(ANGL)=141.200 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1964.938 E(ELEC)=-28219.084 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-22440.882 grad(E)=2.691 E(BOND)=711.988 E(ANGL)=143.411 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1965.505 E(ELEC)=-28224.967 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-22440.972 grad(E)=2.691 E(BOND)=712.100 E(ANGL)=143.458 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1965.331 E(ELEC)=-28225.042 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0033 ----------------------- | Etotal =-22441.364 grad(E)=2.699 E(BOND)=713.402 E(ANGL)=143.926 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1963.815 E(ELEC)=-28225.689 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0009 ----------------------- | Etotal =-22441.856 grad(E)=2.694 E(BOND)=713.699 E(ANGL)=144.705 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1962.406 E(ELEC)=-28225.848 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-22441.856 grad(E)=2.694 E(BOND)=713.718 E(ANGL)=144.731 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1962.365 E(ELEC)=-28225.852 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0010 ----------------------- | Etotal =-22441.600 grad(E)=2.734 E(BOND)=709.397 E(ANGL)=141.938 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1961.634 E(ELEC)=-28217.751 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-22441.942 grad(E)=2.691 E(BOND)=712.235 E(ANGL)=143.674 | | E(DIHE)=2871.908 E(IMPR)=2.202 E(VDW )=1962.117 E(ELEC)=-28223.151 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 6034 X-PLOR> vector do (refx=x) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 6034 SELRPN: 0 atoms have been selected out of 6034 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18102 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15112 exclusions, 5043 interactions(1-4) and 10069 GB exclusions NBONDS: found 835662 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24739.468 grad(E)=2.371 E(BOND)=712.235 E(ANGL)=143.674 | | E(DIHE)=574.382 E(IMPR)=2.202 E(VDW )=1962.117 E(ELEC)=-28223.151 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24748.696 grad(E)=2.041 E(BOND)=708.660 E(ANGL)=144.226 | | E(DIHE)=574.609 E(IMPR)=2.294 E(VDW )=1960.476 E(ELEC)=-28227.047 | | E(HARM)=0.009 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=85.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24772.321 grad(E)=2.417 E(BOND)=705.460 E(ANGL)=153.840 | | E(DIHE)=576.001 E(IMPR)=2.998 E(VDW )=1951.936 E(ELEC)=-28248.349 | | E(HARM)=0.392 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=84.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24805.767 grad(E)=1.887 E(BOND)=697.030 E(ANGL)=170.220 | | E(DIHE)=576.290 E(IMPR)=5.061 E(VDW )=1941.857 E(ELEC)=-28277.806 | | E(HARM)=1.733 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=78.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24805.804 grad(E)=1.957 E(BOND)=697.522 E(ANGL)=171.015 | | E(DIHE)=576.303 E(IMPR)=5.151 E(VDW )=1941.540 E(ELEC)=-28278.821 | | E(HARM)=1.800 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=77.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24834.583 grad(E)=1.598 E(BOND)=695.418 E(ANGL)=177.204 | | E(DIHE)=577.447 E(IMPR)=8.004 E(VDW )=1929.078 E(ELEC)=-28299.680 | | E(HARM)=3.519 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=72.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-24838.838 grad(E)=2.192 E(BOND)=700.663 E(ANGL)=183.564 | | E(DIHE)=578.183 E(IMPR)=10.016 E(VDW )=1922.786 E(ELEC)=-28311.313 | | E(HARM)=4.884 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=70.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-24851.496 grad(E)=2.715 E(BOND)=709.431 E(ANGL)=194.615 | | E(DIHE)=579.369 E(IMPR)=16.970 E(VDW )=1905.475 E(ELEC)=-28337.615 | | E(HARM)=9.881 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=65.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24859.392 grad(E)=1.525 E(BOND)=697.459 E(ANGL)=188.446 | | E(DIHE)=578.876 E(IMPR)=14.064 E(VDW )=1911.597 E(ELEC)=-28327.660 | | E(HARM)=7.685 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=67.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24873.127 grad(E)=1.165 E(BOND)=696.316 E(ANGL)=186.286 | | E(DIHE)=578.905 E(IMPR)=15.842 E(VDW )=1907.878 E(ELEC)=-28334.974 | | E(HARM)=8.965 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=65.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24875.547 grad(E)=1.579 E(BOND)=699.254 E(ANGL)=186.297 | | E(DIHE)=578.944 E(IMPR)=17.046 E(VDW )=1905.724 E(ELEC)=-28339.537 | | E(HARM)=9.903 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=65.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24885.705 grad(E)=1.762 E(BOND)=700.443 E(ANGL)=186.718 | | E(DIHE)=579.453 E(IMPR)=20.399 E(VDW )=1903.580 E(ELEC)=-28353.718 | | E(HARM)=12.746 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=62.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24887.301 grad(E)=1.222 E(BOND)=697.108 E(ANGL)=185.669 | | E(DIHE)=579.303 E(IMPR)=19.443 E(VDW )=1904.064 E(ELEC)=-28349.878 | | E(HARM)=11.890 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=63.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24897.194 grad(E)=0.954 E(BOND)=694.966 E(ANGL)=186.022 | | E(DIHE)=579.275 E(IMPR)=20.839 E(VDW )=1904.115 E(ELEC)=-28360.228 | | E(HARM)=13.348 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=63.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-24899.224 grad(E)=1.369 E(BOND)=696.615 E(ANGL)=187.430 | | E(DIHE)=579.274 E(IMPR)=21.894 E(VDW )=1904.305 E(ELEC)=-28367.581 | | E(HARM)=14.523 E(CDIH)=1.370 E(NCS )=0.000 E(NOE )=62.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24907.731 grad(E)=1.485 E(BOND)=695.225 E(ANGL)=190.137 | | E(DIHE)=579.445 E(IMPR)=24.389 E(VDW )=1905.630 E(ELEC)=-28385.380 | | E(HARM)=17.946 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=63.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-24908.492 grad(E)=1.120 E(BOND)=693.679 E(ANGL)=189.015 | | E(DIHE)=579.401 E(IMPR)=23.805 E(VDW )=1905.259 E(ELEC)=-28381.409 | | E(HARM)=17.112 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=63.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24916.986 grad(E)=0.849 E(BOND)=691.575 E(ANGL)=188.670 | | E(DIHE)=579.581 E(IMPR)=25.068 E(VDW )=1905.076 E(ELEC)=-28390.570 | | E(HARM)=19.154 E(CDIH)=1.405 E(NCS )=0.000 E(NOE )=63.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-24918.271 grad(E)=1.150 E(BOND)=692.398 E(ANGL)=189.303 | | E(DIHE)=579.691 E(IMPR)=25.818 E(VDW )=1905.083 E(ELEC)=-28395.714 | | E(HARM)=20.413 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=63.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-24924.392 grad(E)=1.524 E(BOND)=696.557 E(ANGL)=194.089 | | E(DIHE)=580.297 E(IMPR)=28.056 E(VDW )=1901.757 E(ELEC)=-28413.774 | | E(HARM)=24.544 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=62.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-24925.373 grad(E)=1.065 E(BOND)=693.517 E(ANGL)=192.289 | | E(DIHE)=580.126 E(IMPR)=27.426 E(VDW )=1902.596 E(ELEC)=-28408.867 | | E(HARM)=23.351 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=62.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24933.203 grad(E)=0.812 E(BOND)=691.618 E(ANGL)=194.954 | | E(DIHE)=580.451 E(IMPR)=28.768 E(VDW )=1898.813 E(ELEC)=-28417.547 | | E(HARM)=26.180 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=62.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24933.970 grad(E)=1.064 E(BOND)=692.327 E(ANGL)=196.737 | | E(DIHE)=580.597 E(IMPR)=29.372 E(VDW )=1897.289 E(ELEC)=-28421.265 | | E(HARM)=27.491 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=61.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-24940.533 grad(E)=1.311 E(BOND)=692.177 E(ANGL)=201.720 | | E(DIHE)=581.379 E(IMPR)=31.003 E(VDW )=1891.663 E(ELEC)=-28433.175 | | E(HARM)=31.950 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=61.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-24940.905 grad(E)=1.052 E(BOND)=691.158 E(ANGL)=200.457 | | E(DIHE)=581.227 E(IMPR)=30.681 E(VDW )=1892.667 E(ELEC)=-28430.933 | | E(HARM)=31.057 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=61.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24946.860 grad(E)=1.005 E(BOND)=691.248 E(ANGL)=203.838 | | E(DIHE)=582.050 E(IMPR)=31.934 E(VDW )=1888.524 E(ELEC)=-28441.475 | | E(HARM)=34.864 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=60.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24946.940 grad(E)=0.900 E(BOND)=690.827 E(ANGL)=203.334 | | E(DIHE)=581.962 E(IMPR)=31.797 E(VDW )=1888.933 E(ELEC)=-28440.378 | | E(HARM)=34.445 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=60.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24951.886 grad(E)=0.748 E(BOND)=689.355 E(ANGL)=205.848 | | E(DIHE)=582.569 E(IMPR)=32.637 E(VDW )=1887.150 E(ELEC)=-28448.381 | | E(HARM)=37.083 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=60.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24951.945 grad(E)=0.830 E(BOND)=689.546 E(ANGL)=206.258 | | E(DIHE)=582.644 E(IMPR)=32.744 E(VDW )=1886.945 E(ELEC)=-28449.359 | | E(HARM)=37.421 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=60.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24956.315 grad(E)=0.821 E(BOND)=689.397 E(ANGL)=208.238 | | E(DIHE)=583.248 E(IMPR)=33.418 E(VDW )=1886.288 E(ELEC)=-28458.265 | | E(HARM)=39.894 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=60.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24956.318 grad(E)=0.843 E(BOND)=689.470 E(ANGL)=208.316 | | E(DIHE)=583.264 E(IMPR)=33.437 E(VDW )=1886.272 E(ELEC)=-28458.504 | | E(HARM)=39.963 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=60.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-24960.257 grad(E)=0.846 E(BOND)=689.300 E(ANGL)=208.218 | | E(DIHE)=583.788 E(IMPR)=33.976 E(VDW )=1886.126 E(ELEC)=-28465.516 | | E(HARM)=42.407 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=59.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-24960.300 grad(E)=0.764 E(BOND)=689.065 E(ANGL)=208.139 | | E(DIHE)=583.738 E(IMPR)=33.922 E(VDW )=1886.131 E(ELEC)=-28464.860 | | E(HARM)=42.167 E(CDIH)=1.566 E(NCS )=0.000 E(NOE )=59.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24964.123 grad(E)=0.696 E(BOND)=689.100 E(ANGL)=208.465 | | E(DIHE)=584.085 E(IMPR)=34.335 E(VDW )=1885.665 E(ELEC)=-28470.922 | | E(HARM)=43.962 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=59.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-24964.248 grad(E)=0.822 E(BOND)=689.539 E(ANGL)=208.690 | | E(DIHE)=584.162 E(IMPR)=34.431 E(VDW )=1885.583 E(ELEC)=-28472.229 | | E(HARM)=44.370 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=59.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24967.462 grad(E)=0.862 E(BOND)=689.486 E(ANGL)=210.709 | | E(DIHE)=584.553 E(IMPR)=35.127 E(VDW )=1884.572 E(ELEC)=-28479.456 | | E(HARM)=46.753 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=59.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-24967.585 grad(E)=0.711 E(BOND)=689.068 E(ANGL)=210.266 | | E(DIHE)=584.489 E(IMPR)=35.010 E(VDW )=1884.719 E(ELEC)=-28478.295 | | E(HARM)=46.353 E(CDIH)=1.367 E(NCS )=0.000 E(NOE )=59.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-24970.660 grad(E)=0.597 E(BOND)=687.892 E(ANGL)=210.528 | | E(DIHE)=584.837 E(IMPR)=35.460 E(VDW )=1883.768 E(ELEC)=-28481.356 | | E(HARM)=47.851 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=59.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-24970.859 grad(E)=0.747 E(BOND)=688.007 E(ANGL)=210.780 | | E(DIHE)=584.952 E(IMPR)=35.615 E(VDW )=1883.481 E(ELEC)=-28482.348 | | E(HARM)=48.358 E(CDIH)=1.247 E(NCS )=0.000 E(NOE )=59.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24973.842 grad(E)=0.698 E(BOND)=688.049 E(ANGL)=211.495 | | E(DIHE)=585.450 E(IMPR)=36.212 E(VDW )=1881.532 E(ELEC)=-28486.892 | | E(HARM)=50.327 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=58.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18102 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-25024.169 grad(E)=0.742 E(BOND)=688.049 E(ANGL)=211.495 | | E(DIHE)=585.450 E(IMPR)=36.212 E(VDW )=1881.532 E(ELEC)=-28486.892 | | E(HARM)=0.000 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=58.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0010 ----------------------- | Etotal =-25021.723 grad(E)=1.772 E(BOND)=691.420 E(ANGL)=213.438 | | E(DIHE)=585.417 E(IMPR)=36.986 E(VDW )=1880.009 E(ELEC)=-28489.842 | | E(HARM)=0.075 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=58.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-25026.096 grad(E)=0.574 E(BOND)=687.124 E(ANGL)=211.884 | | E(DIHE)=585.431 E(IMPR)=36.510 E(VDW )=1880.917 E(ELEC)=-28488.052 | | E(HARM)=0.012 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=58.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-25027.785 grad(E)=0.413 E(BOND)=687.081 E(ANGL)=212.423 | | E(DIHE)=585.512 E(IMPR)=36.984 E(VDW )=1880.317 E(ELEC)=-28490.321 | | E(HARM)=0.037 E(CDIH)=1.369 E(NCS )=0.000 E(NOE )=58.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-25028.183 grad(E)=0.581 E(BOND)=687.583 E(ANGL)=213.054 | | E(DIHE)=585.575 E(IMPR)=37.356 E(VDW )=1879.867 E(ELEC)=-28492.076 | | E(HARM)=0.071 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=58.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-25030.519 grad(E)=0.635 E(BOND)=687.934 E(ANGL)=215.116 | | E(DIHE)=585.831 E(IMPR)=38.592 E(VDW )=1878.460 E(ELEC)=-28496.786 | | E(HARM)=0.208 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=58.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-25030.558 grad(E)=0.714 E(BOND)=688.157 E(ANGL)=215.478 | | E(DIHE)=585.868 E(IMPR)=38.772 E(VDW )=1878.268 E(ELEC)=-28497.459 | | E(HARM)=0.236 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=58.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-25033.295 grad(E)=0.585 E(BOND)=687.369 E(ANGL)=219.154 | | E(DIHE)=586.239 E(IMPR)=40.412 E(VDW )=1876.240 E(ELEC)=-28503.295 | | E(HARM)=0.535 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=58.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-25033.358 grad(E)=0.669 E(BOND)=687.446 E(ANGL)=219.888 | | E(DIHE)=586.305 E(IMPR)=40.704 E(VDW )=1875.903 E(ELEC)=-28504.312 | | E(HARM)=0.603 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=58.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-25036.426 grad(E)=0.569 E(BOND)=687.050 E(ANGL)=224.073 | | E(DIHE)=586.766 E(IMPR)=42.423 E(VDW )=1873.677 E(ELEC)=-28511.379 | | E(HARM)=1.093 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=58.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-25036.622 grad(E)=0.716 E(BOND)=687.361 E(ANGL)=225.598 | | E(DIHE)=586.918 E(IMPR)=42.991 E(VDW )=1872.993 E(ELEC)=-28513.666 | | E(HARM)=1.292 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=58.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-25039.197 grad(E)=0.812 E(BOND)=687.471 E(ANGL)=229.750 | | E(DIHE)=587.401 E(IMPR)=45.158 E(VDW )=1870.550 E(ELEC)=-28521.387 | | E(HARM)=2.289 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=57.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-25039.311 grad(E)=0.661 E(BOND)=687.106 E(ANGL)=228.935 | | E(DIHE)=587.317 E(IMPR)=44.781 E(VDW )=1870.949 E(ELEC)=-28520.065 | | E(HARM)=2.093 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=57.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-25042.202 grad(E)=0.541 E(BOND)=687.256 E(ANGL)=231.036 | | E(DIHE)=587.616 E(IMPR)=46.025 E(VDW )=1869.846 E(ELEC)=-28525.792 | | E(HARM)=2.943 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=57.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-25042.417 grad(E)=0.687 E(BOND)=687.781 E(ANGL)=231.965 | | E(DIHE)=587.723 E(IMPR)=46.474 E(VDW )=1869.485 E(ELEC)=-28527.821 | | E(HARM)=3.289 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=57.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-25045.021 grad(E)=0.775 E(BOND)=688.532 E(ANGL)=234.448 | | E(DIHE)=588.183 E(IMPR)=47.948 E(VDW )=1868.955 E(ELEC)=-28536.234 | | E(HARM)=4.767 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=56.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-25045.103 grad(E)=0.648 E(BOND)=688.136 E(ANGL)=233.995 | | E(DIHE)=588.114 E(IMPR)=47.727 E(VDW )=1869.020 E(ELEC)=-28534.994 | | E(HARM)=4.527 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=57.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-25048.086 grad(E)=0.556 E(BOND)=687.767 E(ANGL)=234.804 | | E(DIHE)=588.372 E(IMPR)=48.566 E(VDW )=1869.166 E(ELEC)=-28540.734 | | E(HARM)=5.781 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=56.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-25048.332 grad(E)=0.727 E(BOND)=688.172 E(ANGL)=235.321 | | E(DIHE)=588.475 E(IMPR)=48.896 E(VDW )=1869.253 E(ELEC)=-28542.938 | | E(HARM)=6.317 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=56.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-25051.484 grad(E)=0.724 E(BOND)=688.206 E(ANGL)=236.207 | | E(DIHE)=589.153 E(IMPR)=49.766 E(VDW )=1869.848 E(ELEC)=-28551.617 | | E(HARM)=8.384 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=56.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-25051.486 grad(E)=0.708 E(BOND)=688.161 E(ANGL)=236.171 | | E(DIHE)=589.137 E(IMPR)=49.745 E(VDW )=1869.832 E(ELEC)=-28551.413 | | E(HARM)=8.331 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=56.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-25054.644 grad(E)=0.706 E(BOND)=687.293 E(ANGL)=236.798 | | E(DIHE)=589.665 E(IMPR)=50.167 E(VDW )=1869.688 E(ELEC)=-28557.033 | | E(HARM)=10.491 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=56.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-25054.651 grad(E)=0.740 E(BOND)=687.337 E(ANGL)=236.858 | | E(DIHE)=589.691 E(IMPR)=50.189 E(VDW )=1869.685 E(ELEC)=-28557.306 | | E(HARM)=10.604 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=56.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 835638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-25057.547 grad(E)=0.696 E(BOND)=687.687 E(ANGL)=237.629 | | E(DIHE)=590.360 E(IMPR)=50.419 E(VDW )=1868.412 E(ELEC)=-28563.470 | | E(HARM)=13.116 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=56.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-25057.564 grad(E)=0.645 E(BOND)=687.516 E(ANGL)=237.531 | | E(DIHE)=590.312 E(IMPR)=50.400 E(VDW )=1868.496 E(ELEC)=-28563.032 | | E(HARM)=12.925 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=56.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-25060.137 grad(E)=0.557 E(BOND)=688.079 E(ANGL)=238.129 | | E(DIHE)=590.985 E(IMPR)=50.537 E(VDW )=1866.598 E(ELEC)=-28567.348 | | E(HARM)=14.795 E(CDIH)=1.442 E(NCS )=0.000 E(NOE )=56.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-25060.199 grad(E)=0.648 E(BOND)=688.430 E(ANGL)=238.324 | | E(DIHE)=591.109 E(IMPR)=50.567 E(VDW )=1866.266 E(ELEC)=-28568.134 | | E(HARM)=15.155 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=56.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-25062.326 grad(E)=0.607 E(BOND)=687.538 E(ANGL)=238.717 | | E(DIHE)=591.621 E(IMPR)=50.696 E(VDW )=1863.739 E(ELEC)=-28570.279 | | E(HARM)=17.502 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=56.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-25062.401 grad(E)=0.504 E(BOND)=687.434 E(ANGL)=238.560 | | E(DIHE)=591.540 E(IMPR)=50.671 E(VDW )=1864.122 E(ELEC)=-28569.941 | | E(HARM)=17.116 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=56.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-25063.750 grad(E)=0.466 E(BOND)=687.174 E(ANGL)=239.643 | | E(DIHE)=591.924 E(IMPR)=50.708 E(VDW )=1862.830 E(ELEC)=-28572.431 | | E(HARM)=18.281 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=56.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-25063.750 grad(E)=0.469 E(BOND)=687.178 E(ANGL)=239.652 | | E(DIHE)=591.927 E(IMPR)=50.709 E(VDW )=1862.822 E(ELEC)=-28572.448 | | E(HARM)=18.289 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=56.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-25065.091 grad(E)=0.358 E(BOND)=686.600 E(ANGL)=241.359 | | E(DIHE)=592.116 E(IMPR)=50.832 E(VDW )=1861.483 E(ELEC)=-28574.885 | | E(HARM)=19.266 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=56.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-25065.124 grad(E)=0.414 E(BOND)=686.620 E(ANGL)=241.729 | | E(DIHE)=592.152 E(IMPR)=50.858 E(VDW )=1861.242 E(ELEC)=-28575.334 | | E(HARM)=19.453 E(CDIH)=1.369 E(NCS )=0.000 E(NOE )=56.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-25066.038 grad(E)=0.497 E(BOND)=686.277 E(ANGL)=242.888 | | E(DIHE)=592.377 E(IMPR)=51.082 E(VDW )=1860.364 E(ELEC)=-28577.581 | | E(HARM)=20.242 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=56.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-25066.059 grad(E)=0.431 E(BOND)=686.231 E(ANGL)=242.712 | | E(DIHE)=592.347 E(IMPR)=51.052 E(VDW )=1860.475 E(ELEC)=-28577.290 | | E(HARM)=20.136 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=56.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-25067.220 grad(E)=0.344 E(BOND)=685.706 E(ANGL)=243.632 | | E(DIHE)=592.556 E(IMPR)=51.304 E(VDW )=1859.917 E(ELEC)=-28579.431 | | E(HARM)=20.752 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=56.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-25067.295 grad(E)=0.429 E(BOND)=685.690 E(ANGL)=244.003 | | E(DIHE)=592.625 E(IMPR)=51.391 E(VDW )=1859.747 E(ELEC)=-28580.124 | | E(HARM)=20.961 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=56.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-25068.202 grad(E)=0.527 E(BOND)=685.849 E(ANGL)=243.597 | | E(DIHE)=592.871 E(IMPR)=51.768 E(VDW )=1858.994 E(ELEC)=-28581.673 | | E(HARM)=21.705 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=57.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-25068.273 grad(E)=0.407 E(BOND)=685.650 E(ANGL)=243.628 | | E(DIHE)=592.818 E(IMPR)=51.684 E(VDW )=1859.147 E(ELEC)=-28581.345 | | E(HARM)=21.540 E(CDIH)=1.465 E(NCS )=0.000 E(NOE )=57.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-25069.261 grad(E)=0.315 E(BOND)=686.474 E(ANGL)=242.084 | | E(DIHE)=593.027 E(IMPR)=51.952 E(VDW )=1858.629 E(ELEC)=-28581.982 | | E(HARM)=22.012 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=57.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 6034 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 100.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92566 -37.10413 -3.88064 velocity [A/ps] : 0.00680 -0.01361 0.00396 ang. mom. [amu A/ps] : 142658.93103 -3662.42186 -74703.05205 kin. ener. [Kcal/mol] : 0.08906 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92566 -37.10413 -3.88064 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-23302.036 E(kin)=1789.237 temperature=99.479 | | Etotal =-25091.273 grad(E)=0.348 E(BOND)=686.474 E(ANGL)=242.084 | | E(DIHE)=593.027 E(IMPR)=51.952 E(VDW )=1858.629 E(ELEC)=-28581.982 | | E(HARM)=0.000 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=57.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 835593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-21168.132 E(kin)=1482.203 temperature=82.408 | | Etotal =-22650.335 grad(E)=16.705 E(BOND)=1320.232 E(ANGL)=719.914 | | E(DIHE)=610.811 E(IMPR)=71.666 E(VDW )=1876.547 E(ELEC)=-27754.746 | | E(HARM)=435.979 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=66.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22063.138 E(kin)=1449.736 temperature=80.603 | | Etotal =-23512.874 grad(E)=12.912 E(BOND)=1032.524 E(ANGL)=554.301 | | E(DIHE)=600.129 E(IMPR)=64.724 E(VDW )=1906.234 E(ELEC)=-28104.806 | | E(HARM)=366.211 E(CDIH)=3.570 E(NCS )=0.000 E(NOE )=64.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=683.443 E(kin)=183.191 temperature=10.185 | | Etotal =598.136 grad(E)=2.510 E(BOND)=109.330 E(ANGL)=111.012 | | E(DIHE)=4.597 E(IMPR)=6.411 E(VDW )=26.067 E(ELEC)=293.175 | | E(HARM)=151.071 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=1.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 835432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 835519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21495.493 E(kin)=1836.898 temperature=102.129 | | Etotal =-23332.391 grad(E)=15.093 E(BOND)=1038.001 E(ANGL)=651.692 | | E(DIHE)=629.936 E(IMPR)=70.100 E(VDW )=1942.341 E(ELEC)=-28120.849 | | E(HARM)=395.838 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=57.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21261.582 E(kin)=1865.785 temperature=103.735 | | Etotal =-23127.367 grad(E)=14.699 E(BOND)=1110.837 E(ANGL)=633.824 | | E(DIHE)=620.724 E(IMPR)=75.375 E(VDW )=1889.259 E(ELEC)=-27960.272 | | E(HARM)=436.085 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=61.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.891 E(kin)=156.269 temperature=8.688 | | Etotal =222.384 grad(E)=1.817 E(BOND)=106.471 E(ANGL)=80.850 | | E(DIHE)=5.347 E(IMPR)=3.756 E(VDW )=30.712 E(ELEC)=136.745 | | E(HARM)=34.932 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=1.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21662.360 E(kin)=1657.761 temperature=92.169 | | Etotal =-23320.120 grad(E)=13.805 E(BOND)=1071.681 E(ANGL)=594.062 | | E(DIHE)=610.426 E(IMPR)=70.050 E(VDW )=1897.746 E(ELEC)=-28032.539 | | E(HARM)=401.148 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=63.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=636.596 E(kin)=268.819 temperature=14.946 | | Etotal =490.678 grad(E)=2.366 E(BOND)=114.794 E(ANGL)=104.934 | | E(DIHE)=11.441 E(IMPR)=7.481 E(VDW )=29.722 E(ELEC)=239.891 | | E(HARM)=115.074 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=2.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 835583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 835893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21369.176 E(kin)=1836.299 temperature=102.096 | | Etotal =-23205.475 grad(E)=14.110 E(BOND)=1105.592 E(ANGL)=591.796 | | E(DIHE)=631.309 E(IMPR)=67.895 E(VDW )=1941.403 E(ELEC)=-28023.481 | | E(HARM)=417.670 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=58.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21421.159 E(kin)=1778.181 temperature=98.864 | | Etotal =-23199.340 grad(E)=14.360 E(BOND)=1102.778 E(ANGL)=612.064 | | E(DIHE)=632.742 E(IMPR)=68.145 E(VDW )=1943.199 E(ELEC)=-28043.147 | | E(HARM)=421.341 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=59.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.071 E(kin)=112.911 temperature=6.278 | | Etotal =114.226 grad(E)=1.382 E(BOND)=88.263 E(ANGL)=47.640 | | E(DIHE)=0.866 E(IMPR)=1.076 E(VDW )=9.705 E(ELEC)=37.217 | | E(HARM)=13.329 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=1.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21581.959 E(kin)=1697.901 temperature=94.401 | | Etotal =-23279.860 grad(E)=13.990 E(BOND)=1082.047 E(ANGL)=600.063 | | E(DIHE)=617.865 E(IMPR)=69.415 E(VDW )=1912.897 E(ELEC)=-28036.075 | | E(HARM)=407.879 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=61.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=532.854 E(kin)=235.898 temperature=13.116 | | Etotal =410.001 grad(E)=2.107 E(BOND)=107.689 E(ANGL)=90.384 | | E(DIHE)=14.078 E(IMPR)=6.205 E(VDW )=32.854 E(ELEC)=197.109 | | E(HARM)=94.751 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=2.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 835666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 835777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21468.009 E(kin)=1786.553 temperature=99.330 | | Etotal =-23254.563 grad(E)=14.379 E(BOND)=1057.917 E(ANGL)=614.087 | | E(DIHE)=619.252 E(IMPR)=68.087 E(VDW )=1899.600 E(ELEC)=-27993.909 | | E(HARM)=415.695 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=59.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21416.466 E(kin)=1815.918 temperature=100.962 | | Etotal =-23232.384 grad(E)=14.372 E(BOND)=1077.661 E(ANGL)=608.609 | | E(DIHE)=626.323 E(IMPR)=69.226 E(VDW )=1909.624 E(ELEC)=-28011.778 | | E(HARM)=421.228 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=62.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.588 E(kin)=76.375 temperature=4.246 | | Etotal =73.948 grad(E)=0.666 E(BOND)=69.784 E(ANGL)=24.728 | | E(DIHE)=3.282 E(IMPR)=1.285 E(VDW )=11.624 E(ELEC)=38.010 | | E(HARM)=6.026 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=1.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21540.586 E(kin)=1727.405 temperature=96.041 | | Etotal =-23267.991 grad(E)=14.086 E(BOND)=1080.950 E(ANGL)=602.199 | | E(DIHE)=619.980 E(IMPR)=69.367 E(VDW )=1912.079 E(ELEC)=-28030.001 | | E(HARM)=411.216 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=61.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=467.133 E(kin)=214.023 temperature=11.899 | | Etotal =357.582 grad(E)=1.862 E(BOND)=99.593 E(ANGL)=79.332 | | E(DIHE)=12.835 E(IMPR)=5.413 E(VDW )=29.075 E(ELEC)=172.078 | | E(HARM)=82.315 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=2.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92434 -37.10208 -3.88043 velocity [A/ps] : -0.01683 -0.00261 -0.01621 ang. mom. [amu A/ps] : -23488.91024 78091.34087 -64211.96763 kin. ener. [Kcal/mol] : 0.19923 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 200.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92434 -37.10208 -3.88043 velocity [A/ps] : -0.03527 -0.02701 -0.01715 ang. mom. [amu A/ps] :-256807.20437 -33198.06427 61189.66942 kin. ener. [Kcal/mol] : 0.81758 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92434 -37.10208 -3.88043 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20046.844 E(kin)=3623.414 temperature=201.457 | | Etotal =-23670.258 grad(E)=13.998 E(BOND)=1057.917 E(ANGL)=614.087 | | E(DIHE)=619.252 E(IMPR)=68.087 E(VDW )=1899.600 E(ELEC)=-27993.909 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=59.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 835547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17436.206 E(kin)=3348.903 temperature=186.194 | | Etotal =-20785.109 grad(E)=22.572 E(BOND)=1869.870 E(ANGL)=1053.380 | | E(DIHE)=632.393 E(IMPR)=92.971 E(VDW )=1879.000 E(ELEC)=-27231.226 | | E(HARM)=846.190 E(CDIH)=6.496 E(NCS )=0.000 E(NOE )=65.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18494.203 E(kin)=3166.988 temperature=176.080 | | Etotal =-21661.191 grad(E)=20.203 E(BOND)=1534.622 E(ANGL)=943.371 | | E(DIHE)=624.106 E(IMPR)=78.425 E(VDW )=1910.360 E(ELEC)=-27540.113 | | E(HARM)=716.901 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=64.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=862.130 E(kin)=233.009 temperature=12.955 | | Etotal =737.716 grad(E)=1.811 E(BOND)=137.219 E(ANGL)=120.103 | | E(DIHE)=3.652 E(IMPR)=7.525 E(VDW )=58.273 E(ELEC)=313.245 | | E(HARM)=287.036 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=4.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 835195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 835169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17711.865 E(kin)=3662.535 temperature=203.632 | | Etotal =-21374.400 grad(E)=22.226 E(BOND)=1623.148 E(ANGL)=1083.578 | | E(DIHE)=640.641 E(IMPR)=84.225 E(VDW )=2015.423 E(ELEC)=-27660.606 | | E(HARM)=765.438 E(CDIH)=7.605 E(NCS )=0.000 E(NOE )=66.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17507.313 E(kin)=3653.198 temperature=203.113 | | Etotal =-21160.511 grad(E)=21.800 E(BOND)=1672.147 E(ANGL)=1051.134 | | E(DIHE)=636.674 E(IMPR)=90.008 E(VDW )=1941.478 E(ELEC)=-27425.510 | | E(HARM)=801.162 E(CDIH)=6.309 E(NCS )=0.000 E(NOE )=66.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.148 E(kin)=135.836 temperature=7.552 | | Etotal =199.003 grad(E)=1.163 E(BOND)=112.926 E(ANGL)=76.270 | | E(DIHE)=4.017 E(IMPR)=2.047 E(VDW )=42.132 E(ELEC)=163.020 | | E(HARM)=20.127 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=5.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18000.758 E(kin)=3410.093 temperature=189.596 | | Etotal =-21410.851 grad(E)=21.001 E(BOND)=1603.385 E(ANGL)=997.252 | | E(DIHE)=630.390 E(IMPR)=84.217 E(VDW )=1925.919 E(ELEC)=-27482.811 | | E(HARM)=759.031 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=65.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=789.761 E(kin)=308.986 temperature=17.179 | | Etotal =595.469 grad(E)=1.719 E(BOND)=143.244 E(ANGL)=114.123 | | E(DIHE)=7.364 E(IMPR)=7.997 E(VDW )=53.174 E(ELEC)=256.188 | | E(HARM)=207.780 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=5.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 835557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 835654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17585.130 E(kin)=3515.033 temperature=195.431 | | Etotal =-21100.163 grad(E)=21.786 E(BOND)=1641.118 E(ANGL)=1080.976 | | E(DIHE)=635.282 E(IMPR)=80.111 E(VDW )=1962.959 E(ELEC)=-27384.711 | | E(HARM)=811.613 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=67.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17692.766 E(kin)=3571.018 temperature=198.544 | | Etotal =-21263.784 grad(E)=21.476 E(BOND)=1643.406 E(ANGL)=1027.709 | | E(DIHE)=638.407 E(IMPR)=82.447 E(VDW )=1985.174 E(ELEC)=-27510.259 | | E(HARM)=795.327 E(CDIH)=8.076 E(NCS )=0.000 E(NOE )=65.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.424 E(kin)=108.228 temperature=6.017 | | Etotal =126.098 grad(E)=1.090 E(BOND)=102.997 E(ANGL)=68.818 | | E(DIHE)=2.188 E(IMPR)=1.293 E(VDW )=21.350 E(ELEC)=78.996 | | E(HARM)=25.978 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=2.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17898.094 E(kin)=3463.735 temperature=192.579 | | Etotal =-21361.829 grad(E)=21.160 E(BOND)=1616.725 E(ANGL)=1007.405 | | E(DIHE)=633.062 E(IMPR)=83.627 E(VDW )=1945.671 E(ELEC)=-27491.960 | | E(HARM)=771.130 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=65.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=661.621 E(kin)=270.754 temperature=15.054 | | Etotal =496.483 grad(E)=1.554 E(BOND)=132.557 E(ANGL)=102.311 | | E(DIHE)=7.213 E(IMPR)=6.625 E(VDW )=53.077 E(ELEC)=214.482 | | E(HARM)=171.170 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=4.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 835949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 835582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17762.079 E(kin)=3872.070 temperature=215.282 | | Etotal =-21634.149 grad(E)=19.720 E(BOND)=1520.835 E(ANGL)=904.280 | | E(DIHE)=625.229 E(IMPR)=76.811 E(VDW )=1983.902 E(ELEC)=-27583.713 | | E(HARM)=759.235 E(CDIH)=11.022 E(NCS )=0.000 E(NOE )=68.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17627.362 E(kin)=3636.401 temperature=202.179 | | Etotal =-21263.764 grad(E)=21.534 E(BOND)=1640.191 E(ANGL)=1028.088 | | E(DIHE)=634.368 E(IMPR)=81.012 E(VDW )=1953.935 E(ELEC)=-27457.759 | | E(HARM)=781.606 E(CDIH)=7.067 E(NCS )=0.000 E(NOE )=67.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.470 E(kin)=101.021 temperature=5.617 | | Etotal =125.537 grad(E)=1.073 E(BOND)=107.991 E(ANGL)=59.113 | | E(DIHE)=3.185 E(IMPR)=3.489 E(VDW )=12.539 E(ELEC)=83.939 | | E(HARM)=8.223 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=3.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17830.411 E(kin)=3506.901 temperature=194.979 | | Etotal =-21337.312 grad(E)=21.253 E(BOND)=1622.592 E(ANGL)=1012.575 | | E(DIHE)=633.389 E(IMPR)=82.973 E(VDW )=1947.737 E(ELEC)=-27483.410 | | E(HARM)=773.749 E(CDIH)=6.912 E(NCS )=0.000 E(NOE )=66.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=585.373 E(kin)=251.241 temperature=13.969 | | Etotal =436.594 grad(E)=1.458 E(BOND)=127.269 E(ANGL)=93.832 | | E(DIHE)=6.471 E(IMPR)=6.103 E(VDW )=46.530 E(ELEC)=191.004 | | E(HARM)=148.364 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=4.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92476 -37.10275 -3.88167 velocity [A/ps] : -0.02667 -0.01350 -0.01293 ang. mom. [amu A/ps] :-279182.56248-113365.91677 -56971.13078 kin. ener. [Kcal/mol] : 0.38243 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 300.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92476 -37.10275 -3.88167 velocity [A/ps] : 0.01413 0.01615 -0.01915 ang. mom. [amu A/ps] : -48865.86378 121714.64469-270783.23308 kin. ener. [Kcal/mol] : 0.29811 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92476 -37.10275 -3.88167 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16924.596 E(kin)=5468.788 temperature=304.057 | | Etotal =-22393.384 grad(E)=19.257 E(BOND)=1520.835 E(ANGL)=904.280 | | E(DIHE)=625.229 E(IMPR)=76.811 E(VDW )=1983.902 E(ELEC)=-27583.713 | | E(HARM)=0.000 E(CDIH)=11.022 E(NCS )=0.000 E(NOE )=68.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 835659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 835642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13595.555 E(kin)=5056.132 temperature=281.114 | | Etotal =-18651.687 grad(E)=27.834 E(BOND)=2552.423 E(ANGL)=1511.888 | | E(DIHE)=641.667 E(IMPR)=105.662 E(VDW )=1917.364 E(ELEC)=-26735.337 | | E(HARM)=1263.263 E(CDIH)=9.673 E(NCS )=0.000 E(NOE )=81.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14984.569 E(kin)=4845.441 temperature=269.400 | | Etotal =-19830.010 grad(E)=25.333 E(BOND)=2090.294 E(ANGL)=1310.311 | | E(DIHE)=632.679 E(IMPR)=90.036 E(VDW )=1977.357 E(ELEC)=-27039.737 | | E(HARM)=1027.043 E(CDIH)=8.391 E(NCS )=0.000 E(NOE )=73.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1102.362 E(kin)=283.152 temperature=15.743 | | Etotal =963.761 grad(E)=1.844 E(BOND)=179.652 E(ANGL)=151.797 | | E(DIHE)=6.685 E(IMPR)=8.747 E(VDW )=93.363 E(ELEC)=381.702 | | E(HARM)=415.785 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=5.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 834787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 834362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 834437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13874.485 E(kin)=5501.444 temperature=305.873 | | Etotal =-19375.929 grad(E)=27.465 E(BOND)=2220.261 E(ANGL)=1475.524 | | E(DIHE)=658.554 E(IMPR)=96.611 E(VDW )=2079.458 E(ELEC)=-27106.520 | | E(HARM)=1118.159 E(CDIH)=8.714 E(NCS )=0.000 E(NOE )=73.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13614.931 E(kin)=5455.321 temperature=303.308 | | Etotal =-19070.252 grad(E)=27.083 E(BOND)=2275.575 E(ANGL)=1448.352 | | E(DIHE)=650.985 E(IMPR)=101.183 E(VDW )=1957.714 E(ELEC)=-26772.742 | | E(HARM)=1184.080 E(CDIH)=10.123 E(NCS )=0.000 E(NOE )=74.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.579 E(kin)=158.895 temperature=8.834 | | Etotal =228.017 grad(E)=1.054 E(BOND)=138.809 E(ANGL)=87.920 | | E(DIHE)=4.891 E(IMPR)=2.900 E(VDW )=64.422 E(ELEC)=190.800 | | E(HARM)=49.427 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=8.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14299.750 E(kin)=5150.381 temperature=286.354 | | Etotal =-19450.131 grad(E)=26.208 E(BOND)=2182.935 E(ANGL)=1379.331 | | E(DIHE)=641.832 E(IMPR)=95.610 E(VDW )=1967.535 E(ELEC)=-26906.240 | | E(HARM)=1105.562 E(CDIH)=9.257 E(NCS )=0.000 E(NOE )=74.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1041.746 E(kin)=381.706 temperature=21.222 | | Etotal =796.694 grad(E)=1.738 E(BOND)=185.347 E(ANGL)=141.951 | | E(DIHE)=10.867 E(IMPR)=8.575 E(VDW )=80.808 E(ELEC)=329.958 | | E(HARM)=306.309 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=6.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 834650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 834907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13777.549 E(kin)=5256.360 temperature=292.246 | | Etotal =-19033.909 grad(E)=27.290 E(BOND)=2225.234 E(ANGL)=1454.118 | | E(DIHE)=666.359 E(IMPR)=92.800 E(VDW )=2018.364 E(ELEC)=-26774.982 | | E(HARM)=1200.866 E(CDIH)=12.194 E(NCS )=0.000 E(NOE )=71.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13893.420 E(kin)=5372.228 temperature=298.688 | | Etotal =-19265.648 grad(E)=26.722 E(BOND)=2231.841 E(ANGL)=1416.084 | | E(DIHE)=659.879 E(IMPR)=90.552 E(VDW )=2007.473 E(ELEC)=-26937.592 | | E(HARM)=1187.690 E(CDIH)=7.727 E(NCS )=0.000 E(NOE )=70.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.318 E(kin)=134.763 temperature=7.493 | | Etotal =149.433 grad(E)=1.079 E(BOND)=121.746 E(ANGL)=70.951 | | E(DIHE)=3.308 E(IMPR)=2.236 E(VDW )=39.586 E(ELEC)=85.217 | | E(HARM)=27.079 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=2.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14164.306 E(kin)=5224.330 temperature=290.465 | | Etotal =-19388.636 grad(E)=26.379 E(BOND)=2199.237 E(ANGL)=1391.582 | | E(DIHE)=647.848 E(IMPR)=93.924 E(VDW )=1980.848 E(ELEC)=-26916.690 | | E(HARM)=1132.938 E(CDIH)=8.747 E(NCS )=0.000 E(NOE )=72.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=872.258 E(kin)=337.822 temperature=18.782 | | Etotal =661.932 grad(E)=1.569 E(BOND)=168.448 E(ANGL)=124.143 | | E(DIHE)=12.440 E(IMPR)=7.508 E(VDW )=72.319 E(ELEC)=274.264 | | E(HARM)=253.562 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=5.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 835399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 835543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 835251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13925.369 E(kin)=5663.869 temperature=314.903 | | Etotal =-19589.238 grad(E)=25.300 E(BOND)=2075.547 E(ANGL)=1273.216 | | E(DIHE)=654.479 E(IMPR)=93.291 E(VDW )=2003.483 E(ELEC)=-26925.391 | | E(HARM)=1155.641 E(CDIH)=12.502 E(NCS )=0.000 E(NOE )=67.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13799.839 E(kin)=5430.486 temperature=301.927 | | Etotal =-19230.325 grad(E)=26.766 E(BOND)=2231.156 E(ANGL)=1413.924 | | E(DIHE)=662.857 E(IMPR)=100.083 E(VDW )=2008.436 E(ELEC)=-26911.882 | | E(HARM)=1182.219 E(CDIH)=10.294 E(NCS )=0.000 E(NOE )=72.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.836 E(kin)=104.712 temperature=5.822 | | Etotal =127.708 grad(E)=0.824 E(BOND)=112.701 E(ANGL)=59.204 | | E(DIHE)=4.023 E(IMPR)=4.067 E(VDW )=13.504 E(ELEC)=83.239 | | E(HARM)=14.177 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=4.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14073.190 E(kin)=5275.869 temperature=293.331 | | Etotal =-19349.059 grad(E)=26.476 E(BOND)=2207.217 E(ANGL)=1397.168 | | E(DIHE)=651.600 E(IMPR)=95.464 E(VDW )=1987.745 E(ELEC)=-26915.488 | | E(HARM)=1145.258 E(CDIH)=9.134 E(NCS )=0.000 E(NOE )=72.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=772.160 E(kin)=310.327 temperature=17.254 | | Etotal =580.855 grad(E)=1.429 E(BOND)=156.995 E(ANGL)=111.931 | | E(DIHE)=12.742 E(IMPR)=7.316 E(VDW )=64.116 E(ELEC)=241.147 | | E(HARM)=220.739 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=5.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92607 -37.10428 -3.88169 velocity [A/ps] : 0.04651 0.00387 -0.06486 ang. mom. [amu A/ps] : 148564.58564 32672.19497 2928.82245 kin. ener. [Kcal/mol] : 2.30193 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 400.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92607 -37.10428 -3.88169 velocity [A/ps] : 0.03549 -0.05884 0.05058 ang. mom. [amu A/ps] :-225696.04741 143242.68700 -6990.50811 kin. ener. [Kcal/mol] : 2.62469 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92607 -37.10428 -3.88169 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13484.819 E(kin)=7260.059 temperature=403.649 | | Etotal =-20744.878 grad(E)=24.798 E(BOND)=2075.547 E(ANGL)=1273.216 | | E(DIHE)=654.479 E(IMPR)=93.291 E(VDW )=2003.483 E(ELEC)=-26925.391 | | E(HARM)=0.000 E(CDIH)=12.502 E(NCS )=0.000 E(NOE )=67.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 834590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 834097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9669.767 E(kin)=6902.791 temperature=383.785 | | Etotal =-16572.558 grad(E)=31.773 E(BOND)=2946.906 E(ANGL)=1880.432 | | E(DIHE)=668.389 E(IMPR)=121.962 E(VDW )=1845.936 E(ELEC)=-25847.298 | | E(HARM)=1708.882 E(CDIH)=22.885 E(NCS )=0.000 E(NOE )=79.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11319.254 E(kin)=6562.670 temperature=364.875 | | Etotal =-17881.924 grad(E)=29.550 E(BOND)=2594.639 E(ANGL)=1695.587 | | E(DIHE)=663.688 E(IMPR)=108.990 E(VDW )=1960.782 E(ELEC)=-26380.907 | | E(HARM)=1385.385 E(CDIH)=10.782 E(NCS )=0.000 E(NOE )=79.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1281.454 E(kin)=312.239 temperature=17.360 | | Etotal =1149.761 grad(E)=1.665 E(BOND)=188.859 E(ANGL)=172.299 | | E(DIHE)=3.532 E(IMPR)=9.349 E(VDW )=132.714 E(ELEC)=398.429 | | E(HARM)=573.459 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=5.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 833945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9961.687 E(kin)=7184.580 temperature=399.453 | | Etotal =-17146.267 grad(E)=31.936 E(BOND)=2766.894 E(ANGL)=1925.899 | | E(DIHE)=661.732 E(IMPR)=108.251 E(VDW )=2007.622 E(ELEC)=-26174.783 | | E(HARM)=1467.417 E(CDIH)=12.452 E(NCS )=0.000 E(NOE )=78.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9706.176 E(kin)=7252.643 temperature=403.237 | | Etotal =-16958.819 grad(E)=31.337 E(BOND)=2813.179 E(ANGL)=1841.954 | | E(DIHE)=666.515 E(IMPR)=115.023 E(VDW )=1935.860 E(ELEC)=-25946.712 | | E(HARM)=1525.465 E(CDIH)=12.088 E(NCS )=0.000 E(NOE )=77.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.534 E(kin)=154.103 temperature=8.568 | | Etotal =223.492 grad(E)=1.023 E(BOND)=108.811 E(ANGL)=92.919 | | E(DIHE)=2.946 E(IMPR)=5.196 E(VDW )=40.172 E(ELEC)=133.289 | | E(HARM)=59.607 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=8.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10512.715 E(kin)=6907.657 temperature=384.056 | | Etotal =-17420.372 grad(E)=30.443 E(BOND)=2703.909 E(ANGL)=1768.770 | | E(DIHE)=665.102 E(IMPR)=112.007 E(VDW )=1948.321 E(ELEC)=-26163.810 | | E(HARM)=1455.425 E(CDIH)=11.435 E(NCS )=0.000 E(NOE )=78.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1216.806 E(kin)=423.835 temperature=23.565 | | Etotal =948.145 grad(E)=1.645 E(BOND)=188.928 E(ANGL)=156.577 | | E(DIHE)=3.546 E(IMPR)=8.143 E(VDW )=98.836 E(ELEC)=367.950 | | E(HARM)=413.654 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=6.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 834392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 835197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 835638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9877.348 E(kin)=7064.178 temperature=392.758 | | Etotal =-16941.526 grad(E)=31.682 E(BOND)=2800.919 E(ANGL)=1862.496 | | E(DIHE)=656.479 E(IMPR)=117.178 E(VDW )=1989.455 E(ELEC)=-26031.560 | | E(HARM)=1565.579 E(CDIH)=19.070 E(NCS )=0.000 E(NOE )=78.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9944.015 E(kin)=7176.081 temperature=398.980 | | Etotal =-17120.095 grad(E)=31.063 E(BOND)=2786.991 E(ANGL)=1822.752 | | E(DIHE)=657.896 E(IMPR)=109.671 E(VDW )=1981.313 E(ELEC)=-26122.814 | | E(HARM)=1556.359 E(CDIH)=11.643 E(NCS )=0.000 E(NOE )=76.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.314 E(kin)=123.969 temperature=6.893 | | Etotal =132.256 grad(E)=0.994 E(BOND)=85.960 E(ANGL)=86.640 | | E(DIHE)=1.915 E(IMPR)=3.392 E(VDW )=24.688 E(ELEC)=55.042 | | E(HARM)=33.320 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=6.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10323.148 E(kin)=6997.131 temperature=389.031 | | Etotal =-17320.280 grad(E)=30.650 E(BOND)=2731.603 E(ANGL)=1786.764 | | E(DIHE)=662.700 E(IMPR)=111.228 E(VDW )=1959.318 E(ELEC)=-26150.144 | | E(HARM)=1489.070 E(CDIH)=11.504 E(NCS )=0.000 E(NOE )=77.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1029.254 E(kin)=375.355 temperature=20.869 | | Etotal =790.688 grad(E)=1.490 E(BOND)=166.712 E(ANGL)=139.620 | | E(DIHE)=4.598 E(IMPR)=7.018 E(VDW )=83.411 E(ELEC)=302.723 | | E(HARM)=341.625 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=6.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 835568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 835287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 834770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10075.214 E(kin)=7538.399 temperature=419.124 | | Etotal =-17613.613 grad(E)=29.130 E(BOND)=2553.618 E(ANGL)=1701.896 | | E(DIHE)=658.309 E(IMPR)=115.887 E(VDW )=2073.870 E(ELEC)=-26311.230 | | E(HARM)=1495.877 E(CDIH)=17.840 E(NCS )=0.000 E(NOE )=80.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9931.146 E(kin)=7237.428 temperature=402.391 | | Etotal =-17168.574 grad(E)=30.972 E(BOND)=2773.680 E(ANGL)=1827.239 | | E(DIHE)=656.892 E(IMPR)=116.274 E(VDW )=2002.669 E(ELEC)=-26185.214 | | E(HARM)=1545.427 E(CDIH)=13.687 E(NCS )=0.000 E(NOE )=80.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.906 E(kin)=116.645 temperature=6.485 | | Etotal =143.123 grad(E)=0.863 E(BOND)=93.519 E(ANGL)=81.508 | | E(DIHE)=1.352 E(IMPR)=2.467 E(VDW )=32.303 E(ELEC)=91.536 | | E(HARM)=24.789 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=7.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10225.148 E(kin)=7057.205 temperature=392.371 | | Etotal =-17282.353 grad(E)=30.731 E(BOND)=2742.122 E(ANGL)=1796.883 | | E(DIHE)=661.248 E(IMPR)=112.490 E(VDW )=1970.156 E(ELEC)=-26158.912 | | E(HARM)=1503.159 E(CDIH)=12.050 E(NCS )=0.000 E(NOE )=78.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=907.856 E(kin)=346.261 temperature=19.252 | | Etotal =691.612 grad(E)=1.368 E(BOND)=152.850 E(ANGL)=128.796 | | E(DIHE)=4.758 E(IMPR)=6.575 E(VDW )=76.363 E(ELEC)=266.564 | | E(HARM)=297.119 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=7.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92665 -37.10179 -3.87725 velocity [A/ps] : -0.04292 0.00136 -0.01987 ang. mom. [amu A/ps] :-166770.65577-127974.59108 -76286.18960 kin. ener. [Kcal/mol] : 0.80712 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 500.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 2337 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92665 -37.10179 -3.87725 velocity [A/ps] : 0.06371 0.00276 -0.04407 ang. mom. [amu A/ps] : -35638.53084 -31536.53238 75014.26638 kin. ener. [Kcal/mol] : 2.16621 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92665 -37.10179 -3.87725 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10104.792 E(kin)=9004.698 temperature=500.649 | | Etotal =-19109.490 grad(E)=28.533 E(BOND)=2553.618 E(ANGL)=1701.896 | | E(DIHE)=658.309 E(IMPR)=115.887 E(VDW )=2073.870 E(ELEC)=-26311.230 | | E(HARM)=0.000 E(CDIH)=17.840 E(NCS )=0.000 E(NOE )=80.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 834461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5670.257 E(kin)=8735.348 temperature=485.673 | | Etotal =-14405.605 grad(E)=35.960 E(BOND)=3570.455 E(ANGL)=2294.228 | | E(DIHE)=672.006 E(IMPR)=138.051 E(VDW )=1695.295 E(ELEC)=-25010.905 | | E(HARM)=2130.358 E(CDIH)=16.589 E(NCS )=0.000 E(NOE )=88.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7619.503 E(kin)=8262.755 temperature=459.398 | | Etotal =-15882.258 grad(E)=33.296 E(BOND)=3104.730 E(ANGL)=2141.456 | | E(DIHE)=663.421 E(IMPR)=124.191 E(VDW )=1990.948 E(ELEC)=-25713.659 | | E(HARM)=1706.864 E(CDIH)=16.284 E(NCS )=0.000 E(NOE )=83.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1502.865 E(kin)=348.709 temperature=19.388 | | Etotal =1363.755 grad(E)=1.770 E(BOND)=211.250 E(ANGL)=187.052 | | E(DIHE)=4.254 E(IMPR)=8.492 E(VDW )=154.517 E(ELEC)=459.739 | | E(HARM)=731.140 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=4.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 833491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5914.206 E(kin)=8966.821 temperature=498.543 | | Etotal =-14881.027 grad(E)=35.601 E(BOND)=3352.807 E(ANGL)=2341.949 | | E(DIHE)=681.342 E(IMPR)=120.581 E(VDW )=1968.981 E(ELEC)=-25332.860 | | E(HARM)=1885.602 E(CDIH)=19.840 E(NCS )=0.000 E(NOE )=80.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5697.670 E(kin)=9039.903 temperature=502.606 | | Etotal =-14737.573 grad(E)=35.208 E(BOND)=3376.150 E(ANGL)=2332.924 | | E(DIHE)=678.395 E(IMPR)=127.336 E(VDW )=1846.696 E(ELEC)=-25158.101 | | E(HARM)=1962.204 E(CDIH)=15.218 E(NCS )=0.000 E(NOE )=81.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.397 E(kin)=151.969 temperature=8.449 | | Etotal =208.439 grad(E)=0.932 E(BOND)=100.565 E(ANGL)=88.894 | | E(DIHE)=5.376 E(IMPR)=8.852 E(VDW )=90.197 E(ELEC)=152.911 | | E(HARM)=67.733 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=3.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6658.586 E(kin)=8651.329 temperature=481.002 | | Etotal =-15309.915 grad(E)=34.252 E(BOND)=3240.440 E(ANGL)=2237.190 | | E(DIHE)=670.908 E(IMPR)=125.764 E(VDW )=1918.822 E(ELEC)=-25435.880 | | E(HARM)=1834.534 E(CDIH)=15.751 E(NCS )=0.000 E(NOE )=82.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1435.323 E(kin)=472.584 temperature=26.275 | | Etotal =1131.023 grad(E)=1.707 E(BOND)=213.979 E(ANGL)=174.958 | | E(DIHE)=8.919 E(IMPR)=8.816 E(VDW )=145.628 E(ELEC)=441.058 | | E(HARM)=534.674 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=4.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 833062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6007.132 E(kin)=8878.687 temperature=493.643 | | Etotal =-14885.819 grad(E)=34.933 E(BOND)=3311.572 E(ANGL)=2281.604 | | E(DIHE)=675.664 E(IMPR)=125.252 E(VDW )=1988.847 E(ELEC)=-25301.826 | | E(HARM)=1948.905 E(CDIH)=15.681 E(NCS )=0.000 E(NOE )=68.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5971.821 E(kin)=9004.153 temperature=500.618 | | Etotal =-14975.973 grad(E)=34.928 E(BOND)=3322.759 E(ANGL)=2292.201 | | E(DIHE)=673.655 E(IMPR)=123.124 E(VDW )=1962.755 E(ELEC)=-25370.620 | | E(HARM)=1920.046 E(CDIH)=15.134 E(NCS )=0.000 E(NOE )=84.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.501 E(kin)=100.143 temperature=5.568 | | Etotal =99.802 grad(E)=0.577 E(BOND)=87.479 E(ANGL)=68.922 | | E(DIHE)=4.938 E(IMPR)=1.870 E(VDW )=36.029 E(ELEC)=84.951 | | E(HARM)=24.190 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=7.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6429.665 E(kin)=8768.937 temperature=487.541 | | Etotal =-15198.601 grad(E)=34.477 E(BOND)=3267.880 E(ANGL)=2255.527 | | E(DIHE)=671.823 E(IMPR)=124.884 E(VDW )=1933.466 E(ELEC)=-25414.126 | | E(HARM)=1863.038 E(CDIH)=15.546 E(NCS )=0.000 E(NOE )=83.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1215.976 E(kin)=424.143 temperature=23.582 | | Etotal =938.568 grad(E)=1.468 E(BOND)=185.961 E(ANGL)=150.541 | | E(DIHE)=7.927 E(IMPR)=7.384 E(VDW )=122.474 E(ELEC)=364.746 | | E(HARM)=438.639 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=5.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 833971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 834388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 834093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6057.937 E(kin)=9231.849 temperature=513.278 | | Etotal =-15289.785 grad(E)=33.769 E(BOND)=3160.737 E(ANGL)=2222.426 | | E(DIHE)=676.242 E(IMPR)=129.495 E(VDW )=1980.389 E(ELEC)=-25406.602 | | E(HARM)=1854.317 E(CDIH)=13.349 E(NCS )=0.000 E(NOE )=79.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5989.137 E(kin)=9009.739 temperature=500.929 | | Etotal =-14998.876 grad(E)=34.891 E(BOND)=3329.687 E(ANGL)=2302.517 | | E(DIHE)=675.985 E(IMPR)=132.336 E(VDW )=1964.434 E(ELEC)=-25432.392 | | E(HARM)=1932.984 E(CDIH)=15.301 E(NCS )=0.000 E(NOE )=80.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.352 E(kin)=93.462 temperature=5.196 | | Etotal =103.013 grad(E)=0.548 E(BOND)=100.503 E(ANGL)=67.083 | | E(DIHE)=4.643 E(IMPR)=4.629 E(VDW )=17.459 E(ELEC)=81.081 | | E(HARM)=36.100 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=6.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6319.533 E(kin)=8829.137 temperature=490.888 | | Etotal =-15148.670 grad(E)=34.581 E(BOND)=3283.331 E(ANGL)=2267.275 | | E(DIHE)=672.864 E(IMPR)=126.747 E(VDW )=1941.208 E(ELEC)=-25418.693 | | E(HARM)=1880.524 E(CDIH)=15.484 E(NCS )=0.000 E(NOE )=82.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1070.326 E(kin)=384.680 temperature=21.388 | | Etotal =819.033 grad(E)=1.313 E(BOND)=170.815 E(ANGL)=136.147 | | E(DIHE)=7.468 E(IMPR)=7.528 E(VDW )=107.266 E(ELEC)=318.569 | | E(HARM)=381.505 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=6.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00313 0.00208 0.00174 ang. mom. [amu A/ps] : 79742.64079 24637.71988 106720.89135 kin. ener. [Kcal/mol] : 0.00619 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6034 SELRPN: 0 atoms have been selected out of 6034 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> nstep=$mdsteps.hot timest=0.004 {ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> !trajectory=1xxx_hot.dat nsavc=5 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : -0.00895 -0.00902 0.02356 ang. mom. [amu A/ps] : 265368.08296 160674.42773 -99094.22222 kin. ener. [Kcal/mol] : 0.25834 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15112 exclusions, 5043 interactions(1-4) and 10069 GB exclusions NBONDS: found 833911 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6699.694 E(kin)=9091.925 temperature=505.498 | | Etotal =-15791.619 grad(E)=33.271 E(BOND)=3160.737 E(ANGL)=2222.426 | | E(DIHE)=2028.726 E(IMPR)=129.495 E(VDW )=1980.389 E(ELEC)=-25406.602 | | E(HARM)=0.000 E(CDIH)=13.349 E(NCS )=0.000 E(NOE )=79.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 833833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 830244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5545.597 E(kin)=8899.458 temperature=494.797 | | Etotal =-14445.055 grad(E)=34.424 E(BOND)=3220.491 E(ANGL)=2549.176 | | E(DIHE)=1839.596 E(IMPR)=153.034 E(VDW )=1514.072 E(ELEC)=-23836.769 | | E(HARM)=0.000 E(CDIH)=27.433 E(NCS )=0.000 E(NOE )=87.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6174.883 E(kin)=8846.381 temperature=491.846 | | Etotal =-15021.264 grad(E)=33.995 E(BOND)=3154.146 E(ANGL)=2464.068 | | E(DIHE)=1891.792 E(IMPR)=145.486 E(VDW )=1940.842 E(ELEC)=-24725.752 | | E(HARM)=0.000 E(CDIH)=17.733 E(NCS )=0.000 E(NOE )=90.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=422.636 E(kin)=136.515 temperature=7.590 | | Etotal =452.597 grad(E)=0.580 E(BOND)=87.105 E(ANGL)=105.610 | | E(DIHE)=48.014 E(IMPR)=6.619 E(VDW )=175.513 E(ELEC)=514.873 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=6.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 828285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 826615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 824241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4734.246 E(kin)=8873.201 temperature=493.338 | | Etotal =-13607.447 grad(E)=35.955 E(BOND)=3308.623 E(ANGL)=2688.968 | | E(DIHE)=1877.261 E(IMPR)=169.658 E(VDW )=803.194 E(ELEC)=-22570.427 | | E(HARM)=0.000 E(CDIH)=17.509 E(NCS )=0.000 E(NOE )=97.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5178.816 E(kin)=8896.880 temperature=494.654 | | Etotal =-14075.696 grad(E)=34.887 E(BOND)=3233.192 E(ANGL)=2634.354 | | E(DIHE)=1856.013 E(IMPR)=162.065 E(VDW )=1054.708 E(ELEC)=-23123.996 | | E(HARM)=0.000 E(CDIH)=18.302 E(NCS )=0.000 E(NOE )=89.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=253.663 E(kin)=100.559 temperature=5.591 | | Etotal =287.876 grad(E)=0.573 E(BOND)=89.090 E(ANGL)=71.544 | | E(DIHE)=15.458 E(IMPR)=6.986 E(VDW )=190.095 E(ELEC)=390.022 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=6.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5676.849 E(kin)=8871.630 temperature=493.250 | | Etotal =-14548.480 grad(E)=34.441 E(BOND)=3193.669 E(ANGL)=2549.211 | | E(DIHE)=1873.903 E(IMPR)=153.775 E(VDW )=1497.775 E(ELEC)=-23924.874 | | E(HARM)=0.000 E(CDIH)=18.018 E(NCS )=0.000 E(NOE )=90.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=607.882 E(kin)=122.522 temperature=6.812 | | Etotal =606.122 grad(E)=0.729 E(BOND)=96.562 E(ANGL)=124.037 | | E(DIHE)=39.902 E(IMPR)=10.725 E(VDW )=479.352 E(ELEC)=921.960 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=6.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4238.703 E(kin)=8945.536 temperature=497.359 | | Etotal =-13184.239 grad(E)=36.395 E(BOND)=3337.664 E(ANGL)=2822.377 | | E(DIHE)=1876.417 E(IMPR)=179.111 E(VDW )=689.528 E(ELEC)=-22206.858 | | E(HARM)=0.000 E(CDIH)=24.198 E(NCS )=0.000 E(NOE )=93.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4481.623 E(kin)=8936.416 temperature=496.852 | | Etotal =-13418.039 grad(E)=35.521 E(BOND)=3309.889 E(ANGL)=2718.839 | | E(DIHE)=1892.705 E(IMPR)=171.834 E(VDW )=759.045 E(ELEC)=-22383.102 | | E(HARM)=0.000 E(CDIH)=19.158 E(NCS )=0.000 E(NOE )=93.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.720 E(kin)=83.398 temperature=4.637 | | Etotal =177.814 grad(E)=0.617 E(BOND)=82.964 E(ANGL)=74.312 | | E(DIHE)=8.523 E(IMPR)=8.009 E(VDW )=31.575 E(ELEC)=140.381 | | E(HARM)=0.000 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=4.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5278.441 E(kin)=8893.226 temperature=494.451 | | Etotal =-14171.666 grad(E)=34.801 E(BOND)=3232.409 E(ANGL)=2605.754 | | E(DIHE)=1880.170 E(IMPR)=159.795 E(VDW )=1251.532 E(ELEC)=-23410.950 | | E(HARM)=0.000 E(CDIH)=18.398 E(NCS )=0.000 E(NOE )=91.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=756.512 E(kin)=115.147 temperature=6.402 | | Etotal =734.465 grad(E)=0.860 E(BOND)=107.294 E(ANGL)=135.984 | | E(DIHE)=34.121 E(IMPR)=13.059 E(VDW )=524.204 E(ELEC)=1049.513 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=6.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4150.028 E(kin)=9017.994 temperature=501.388 | | Etotal =-13168.022 grad(E)=35.450 E(BOND)=3364.151 E(ANGL)=2734.543 | | E(DIHE)=1876.159 E(IMPR)=192.285 E(VDW )=596.307 E(ELEC)=-22050.456 | | E(HARM)=0.000 E(CDIH)=26.602 E(NCS )=0.000 E(NOE )=92.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4169.188 E(kin)=8982.595 temperature=499.420 | | Etotal =-13151.783 grad(E)=35.822 E(BOND)=3334.635 E(ANGL)=2762.068 | | E(DIHE)=1865.116 E(IMPR)=178.824 E(VDW )=635.565 E(ELEC)=-22046.349 | | E(HARM)=0.000 E(CDIH)=22.267 E(NCS )=0.000 E(NOE )=96.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.380 E(kin)=90.718 temperature=5.044 | | Etotal =103.121 grad(E)=0.687 E(BOND)=67.726 E(ANGL)=72.182 | | E(DIHE)=9.851 E(IMPR)=5.593 E(VDW )=32.458 E(ELEC)=66.302 | | E(HARM)=0.000 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=7.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5001.127 E(kin)=8915.568 temperature=495.693 | | Etotal =-13916.695 grad(E)=35.056 E(BOND)=3257.966 E(ANGL)=2644.832 | | E(DIHE)=1876.406 E(IMPR)=164.552 E(VDW )=1097.540 E(ELEC)=-23069.800 | | E(HARM)=0.000 E(CDIH)=19.365 E(NCS )=0.000 E(NOE )=92.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=812.727 E(kin)=116.186 temperature=6.460 | | Etotal =776.059 grad(E)=0.932 E(BOND)=108.352 E(ANGL)=140.545 | | E(DIHE)=30.658 E(IMPR)=14.270 E(VDW )=526.779 E(ELEC)=1084.601 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=7.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-4230.092 E(kin)=8979.382 temperature=499.241 | | Etotal =-13209.474 grad(E)=35.289 E(BOND)=3374.487 E(ANGL)=2704.649 | | E(DIHE)=1894.239 E(IMPR)=177.881 E(VDW )=586.138 E(ELEC)=-22063.557 | | E(HARM)=0.000 E(CDIH)=25.211 E(NCS )=0.000 E(NOE )=91.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4148.831 E(kin)=9000.884 temperature=500.437 | | Etotal =-13149.715 grad(E)=35.810 E(BOND)=3327.768 E(ANGL)=2738.563 | | E(DIHE)=1895.796 E(IMPR)=193.566 E(VDW )=599.742 E(ELEC)=-22019.982 | | E(HARM)=0.000 E(CDIH)=21.604 E(NCS )=0.000 E(NOE )=93.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.408 E(kin)=81.376 temperature=4.524 | | Etotal =89.840 grad(E)=0.522 E(BOND)=74.236 E(ANGL)=66.259 | | E(DIHE)=7.399 E(IMPR)=6.255 E(VDW )=23.847 E(ELEC)=38.220 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=3.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4830.668 E(kin)=8932.631 temperature=496.642 | | Etotal =-13763.299 grad(E)=35.207 E(BOND)=3271.926 E(ANGL)=2663.578 | | E(DIHE)=1880.284 E(IMPR)=170.355 E(VDW )=997.981 E(ELEC)=-22859.836 | | E(HARM)=0.000 E(CDIH)=19.813 E(NCS )=0.000 E(NOE )=92.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=803.006 E(kin)=115.275 temperature=6.409 | | Etotal =759.967 grad(E)=0.917 E(BOND)=106.179 E(ANGL)=134.484 | | E(DIHE)=28.689 E(IMPR)=17.476 E(VDW )=511.624 E(ELEC)=1057.222 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=6.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3977.441 E(kin)=8932.004 temperature=496.607 | | Etotal =-12909.445 grad(E)=35.494 E(BOND)=3393.424 E(ANGL)=2749.120 | | E(DIHE)=1855.995 E(IMPR)=186.393 E(VDW )=618.202 E(ELEC)=-21830.578 | | E(HARM)=0.000 E(CDIH)=23.519 E(NCS )=0.000 E(NOE )=94.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4087.903 E(kin)=8960.782 temperature=498.207 | | Etotal =-13048.685 grad(E)=35.807 E(BOND)=3328.893 E(ANGL)=2763.783 | | E(DIHE)=1862.709 E(IMPR)=190.383 E(VDW )=634.460 E(ELEC)=-21942.924 | | E(HARM)=0.000 E(CDIH)=21.569 E(NCS )=0.000 E(NOE )=92.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.425 E(kin)=68.041 temperature=3.783 | | Etotal =93.452 grad(E)=0.514 E(BOND)=59.102 E(ANGL)=57.316 | | E(DIHE)=10.522 E(IMPR)=6.997 E(VDW )=31.114 E(ELEC)=84.148 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=6.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4706.874 E(kin)=8937.323 temperature=496.903 | | Etotal =-13644.197 grad(E)=35.307 E(BOND)=3281.421 E(ANGL)=2680.279 | | E(DIHE)=1877.355 E(IMPR)=173.693 E(VDW )=937.394 E(ELEC)=-22707.017 | | E(HARM)=0.000 E(CDIH)=20.105 E(NCS )=0.000 E(NOE )=92.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=783.953 E(kin)=109.340 temperature=6.079 | | Etotal =744.093 grad(E)=0.891 E(BOND)=102.117 E(ANGL)=130.437 | | E(DIHE)=27.335 E(IMPR)=17.843 E(VDW )=486.464 E(ELEC)=1024.392 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=6.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-4020.768 E(kin)=9056.932 temperature=503.553 | | Etotal =-13077.700 grad(E)=35.502 E(BOND)=3322.521 E(ANGL)=2695.838 | | E(DIHE)=1871.435 E(IMPR)=198.439 E(VDW )=642.001 E(ELEC)=-21949.799 | | E(HARM)=0.000 E(CDIH)=22.743 E(NCS )=0.000 E(NOE )=119.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3898.824 E(kin)=9002.626 temperature=500.533 | | Etotal =-12901.450 grad(E)=35.999 E(BOND)=3341.224 E(ANGL)=2770.914 | | E(DIHE)=1858.531 E(IMPR)=184.483 E(VDW )=696.021 E(ELEC)=-21872.222 | | E(HARM)=0.000 E(CDIH)=21.891 E(NCS )=0.000 E(NOE )=97.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.832 E(kin)=71.383 temperature=3.969 | | Etotal =94.930 grad(E)=0.364 E(BOND)=60.144 E(ANGL)=56.663 | | E(DIHE)=11.065 E(IMPR)=6.914 E(VDW )=48.089 E(ELEC)=53.944 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=5.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4591.438 E(kin)=8946.652 temperature=497.421 | | Etotal =-13538.090 grad(E)=35.406 E(BOND)=3289.964 E(ANGL)=2693.227 | | E(DIHE)=1874.666 E(IMPR)=175.234 E(VDW )=902.912 E(ELEC)=-22587.761 | | E(HARM)=0.000 E(CDIH)=20.361 E(NCS )=0.000 E(NOE )=93.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=779.199 E(kin)=107.226 temperature=5.962 | | Etotal =737.168 grad(E)=0.871 E(BOND)=99.463 E(ANGL)=126.680 | | E(DIHE)=26.483 E(IMPR)=17.146 E(VDW )=458.590 E(ELEC)=992.581 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=6.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3836.321 E(kin)=9045.219 temperature=502.901 | | Etotal =-12881.539 grad(E)=35.780 E(BOND)=3408.733 E(ANGL)=2744.992 | | E(DIHE)=1852.419 E(IMPR)=184.259 E(VDW )=606.178 E(ELEC)=-21804.651 | | E(HARM)=0.000 E(CDIH)=25.704 E(NCS )=0.000 E(NOE )=100.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3913.222 E(kin)=8971.090 temperature=498.780 | | Etotal =-12884.312 grad(E)=35.971 E(BOND)=3341.584 E(ANGL)=2763.724 | | E(DIHE)=1878.262 E(IMPR)=186.110 E(VDW )=677.656 E(ELEC)=-21865.214 | | E(HARM)=0.000 E(CDIH)=21.278 E(NCS )=0.000 E(NOE )=112.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.027 E(kin)=51.224 temperature=2.848 | | Etotal =77.097 grad(E)=0.294 E(BOND)=50.099 E(ANGL)=50.343 | | E(DIHE)=15.805 E(IMPR)=6.003 E(VDW )=44.563 E(ELEC)=67.890 | | E(HARM)=0.000 E(CDIH)=5.641 E(NCS )=0.000 E(NOE )=9.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4506.661 E(kin)=8949.707 temperature=497.591 | | Etotal =-13456.368 grad(E)=35.476 E(BOND)=3296.416 E(ANGL)=2702.039 | | E(DIHE)=1875.115 E(IMPR)=176.594 E(VDW )=874.755 E(ELEC)=-22497.443 | | E(HARM)=0.000 E(CDIH)=20.475 E(NCS )=0.000 E(NOE )=95.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=762.974 E(kin)=102.243 temperature=5.685 | | Etotal =723.175 grad(E)=0.842 E(BOND)=96.236 E(ANGL)=122.074 | | E(DIHE)=25.423 E(IMPR)=16.573 E(VDW )=435.677 E(ELEC)=959.032 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=9.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3863.544 E(kin)=8971.975 temperature=498.829 | | Etotal =-12835.519 grad(E)=36.069 E(BOND)=3417.990 E(ANGL)=2657.919 | | E(DIHE)=1834.568 E(IMPR)=170.486 E(VDW )=669.995 E(ELEC)=-21702.014 | | E(HARM)=0.000 E(CDIH)=21.006 E(NCS )=0.000 E(NOE )=94.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3862.261 E(kin)=8995.133 temperature=500.117 | | Etotal =-12857.394 grad(E)=36.012 E(BOND)=3347.197 E(ANGL)=2776.284 | | E(DIHE)=1846.602 E(IMPR)=185.529 E(VDW )=618.174 E(ELEC)=-21747.104 | | E(HARM)=0.000 E(CDIH)=22.846 E(NCS )=0.000 E(NOE )=93.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.338 E(kin)=49.064 temperature=2.728 | | Etotal =53.889 grad(E)=0.191 E(BOND)=54.745 E(ANGL)=45.229 | | E(DIHE)=8.801 E(IMPR)=5.908 E(VDW )=29.823 E(ELEC)=44.809 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=8.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4435.061 E(kin)=8954.754 temperature=497.872 | | Etotal =-13389.815 grad(E)=35.536 E(BOND)=3302.059 E(ANGL)=2710.289 | | E(DIHE)=1871.947 E(IMPR)=177.587 E(VDW )=846.246 E(ELEC)=-22414.072 | | E(HARM)=0.000 E(CDIH)=20.739 E(NCS )=0.000 E(NOE )=95.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=747.375 E(kin)=98.810 temperature=5.494 | | Etotal =707.552 grad(E)=0.814 E(BOND)=93.915 E(ANGL)=118.398 | | E(DIHE)=25.757 E(IMPR)=15.997 E(VDW )=418.719 E(ELEC)=934.547 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=9.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3830.360 E(kin)=9000.404 temperature=500.410 | | Etotal =-12830.764 grad(E)=36.047 E(BOND)=3348.149 E(ANGL)=2763.466 | | E(DIHE)=1832.025 E(IMPR)=183.875 E(VDW )=664.866 E(ELEC)=-21723.510 | | E(HARM)=0.000 E(CDIH)=11.656 E(NCS )=0.000 E(NOE )=88.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3838.731 E(kin)=8989.930 temperature=499.827 | | Etotal =-12828.661 grad(E)=36.016 E(BOND)=3348.014 E(ANGL)=2747.260 | | E(DIHE)=1843.363 E(IMPR)=177.814 E(VDW )=675.428 E(ELEC)=-21746.536 | | E(HARM)=0.000 E(CDIH)=21.739 E(NCS )=0.000 E(NOE )=104.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.579 E(kin)=34.788 temperature=1.934 | | Etotal =36.994 grad(E)=0.184 E(BOND)=46.399 E(ANGL)=35.602 | | E(DIHE)=7.701 E(IMPR)=5.463 E(VDW )=32.210 E(ELEC)=45.527 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=11.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4375.428 E(kin)=8958.272 temperature=498.067 | | Etotal =-13333.700 grad(E)=35.584 E(BOND)=3306.654 E(ANGL)=2713.986 | | E(DIHE)=1869.089 E(IMPR)=177.609 E(VDW )=829.164 E(ELEC)=-22347.318 | | E(HARM)=0.000 E(CDIH)=20.839 E(NCS )=0.000 E(NOE )=96.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=731.263 E(kin)=94.971 temperature=5.280 | | Etotal =692.130 grad(E)=0.788 E(BOND)=91.342 E(ANGL)=113.429 | | E(DIHE)=26.010 E(IMPR)=15.275 E(VDW )=400.653 E(ELEC)=909.039 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=10.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3858.761 E(kin)=8960.509 temperature=498.192 | | Etotal =-12819.270 grad(E)=35.986 E(BOND)=3339.022 E(ANGL)=2753.535 | | E(DIHE)=1862.766 E(IMPR)=178.871 E(VDW )=598.965 E(ELEC)=-21664.741 | | E(HARM)=0.000 E(CDIH)=19.275 E(NCS )=0.000 E(NOE )=93.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3794.634 E(kin)=8995.681 temperature=500.147 | | Etotal =-12790.315 grad(E)=36.072 E(BOND)=3355.233 E(ANGL)=2759.731 | | E(DIHE)=1860.263 E(IMPR)=192.380 E(VDW )=664.961 E(ELEC)=-21742.517 | | E(HARM)=0.000 E(CDIH)=20.433 E(NCS )=0.000 E(NOE )=99.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.147 E(kin)=55.374 temperature=3.079 | | Etotal =72.751 grad(E)=0.175 E(BOND)=56.765 E(ANGL)=44.162 | | E(DIHE)=13.444 E(IMPR)=9.988 E(VDW )=32.778 E(ELEC)=32.322 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=11.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4322.629 E(kin)=8961.673 temperature=498.256 | | Etotal =-13284.301 grad(E)=35.628 E(BOND)=3311.070 E(ANGL)=2718.144 | | E(DIHE)=1868.287 E(IMPR)=178.952 E(VDW )=814.237 E(ELEC)=-22292.336 | | E(HARM)=0.000 E(CDIH)=20.802 E(NCS )=0.000 E(NOE )=96.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=717.117 E(kin)=92.703 temperature=5.154 | | Etotal =678.512 grad(E)=0.766 E(BOND)=89.849 E(ANGL)=109.757 | | E(DIHE)=25.257 E(IMPR)=15.466 E(VDW )=385.040 E(ELEC)=884.055 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=10.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3786.419 E(kin)=8940.893 temperature=497.101 | | Etotal =-12727.313 grad(E)=36.321 E(BOND)=3377.881 E(ANGL)=2752.054 | | E(DIHE)=1844.184 E(IMPR)=193.927 E(VDW )=770.773 E(ELEC)=-21802.041 | | E(HARM)=0.000 E(CDIH)=11.869 E(NCS )=0.000 E(NOE )=124.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3778.158 E(kin)=8984.062 temperature=499.501 | | Etotal =-12762.220 grad(E)=36.085 E(BOND)=3343.478 E(ANGL)=2739.658 | | E(DIHE)=1844.320 E(IMPR)=193.421 E(VDW )=716.121 E(ELEC)=-21723.948 | | E(HARM)=0.000 E(CDIH)=18.593 E(NCS )=0.000 E(NOE )=106.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.965 E(kin)=55.115 temperature=3.064 | | Etotal =55.365 grad(E)=0.234 E(BOND)=49.295 E(ANGL)=44.693 | | E(DIHE)=9.803 E(IMPR)=5.921 E(VDW )=65.143 E(ELEC)=86.079 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=8.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4277.256 E(kin)=8963.538 temperature=498.360 | | Etotal =-13240.794 grad(E)=35.666 E(BOND)=3313.771 E(ANGL)=2719.937 | | E(DIHE)=1866.289 E(IMPR)=180.158 E(VDW )=806.060 E(ELEC)=-22244.970 | | E(HARM)=0.000 E(CDIH)=20.618 E(NCS )=0.000 E(NOE )=97.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=702.958 E(kin)=90.384 temperature=5.025 | | Etotal =665.650 grad(E)=0.747 E(BOND)=87.652 E(ANGL)=106.040 | | E(DIHE)=25.232 E(IMPR)=15.433 E(VDW )=370.121 E(ELEC)=861.232 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=10.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3782.996 E(kin)=9004.947 temperature=500.662 | | Etotal =-12787.943 grad(E)=36.196 E(BOND)=3287.550 E(ANGL)=2775.730 | | E(DIHE)=1849.405 E(IMPR)=191.854 E(VDW )=602.425 E(ELEC)=-21637.763 | | E(HARM)=0.000 E(CDIH)=31.081 E(NCS )=0.000 E(NOE )=111.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3784.080 E(kin)=8995.006 temperature=500.110 | | Etotal =-12779.086 grad(E)=36.054 E(BOND)=3350.042 E(ANGL)=2766.097 | | E(DIHE)=1861.934 E(IMPR)=197.228 E(VDW )=663.573 E(ELEC)=-21740.702 | | E(HARM)=0.000 E(CDIH)=22.207 E(NCS )=0.000 E(NOE )=100.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.274 E(kin)=50.840 temperature=2.827 | | Etotal =52.039 grad(E)=0.239 E(BOND)=47.911 E(ANGL)=41.543 | | E(DIHE)=12.918 E(IMPR)=6.202 E(VDW )=43.324 E(ELEC)=51.491 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=9.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4239.320 E(kin)=8965.959 temperature=498.495 | | Etotal =-13205.278 grad(E)=35.696 E(BOND)=3316.561 E(ANGL)=2723.488 | | E(DIHE)=1865.954 E(IMPR)=181.471 E(VDW )=795.100 E(ELEC)=-22206.181 | | E(HARM)=0.000 E(CDIH)=20.740 E(NCS )=0.000 E(NOE )=97.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=688.067 E(kin)=88.374 temperature=4.913 | | Etotal =651.422 grad(E)=0.728 E(BOND)=85.801 E(ANGL)=103.265 | | E(DIHE)=24.532 E(IMPR)=15.605 E(VDW )=357.824 E(ELEC)=838.406 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=10.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3698.691 E(kin)=9053.892 temperature=503.384 | | Etotal =-12752.583 grad(E)=36.270 E(BOND)=3381.326 E(ANGL)=2709.187 | | E(DIHE)=1832.785 E(IMPR)=194.717 E(VDW )=627.308 E(ELEC)=-21632.342 | | E(HARM)=0.000 E(CDIH)=34.120 E(NCS )=0.000 E(NOE )=100.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3741.838 E(kin)=8983.805 temperature=499.487 | | Etotal =-12725.644 grad(E)=36.151 E(BOND)=3357.602 E(ANGL)=2729.049 | | E(DIHE)=1840.265 E(IMPR)=199.917 E(VDW )=673.391 E(ELEC)=-21645.914 | | E(HARM)=0.000 E(CDIH)=26.094 E(NCS )=0.000 E(NOE )=93.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.215 E(kin)=56.340 temperature=3.132 | | Etotal =64.781 grad(E)=0.257 E(BOND)=45.311 E(ANGL)=59.549 | | E(DIHE)=7.315 E(IMPR)=6.691 E(VDW )=34.706 E(ELEC)=37.145 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=7.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-4203.785 E(kin)=8967.234 temperature=498.566 | | Etotal =-13171.019 grad(E)=35.729 E(BOND)=3319.493 E(ANGL)=2723.885 | | E(DIHE)=1864.119 E(IMPR)=182.788 E(VDW )=786.406 E(ELEC)=-22166.161 | | E(HARM)=0.000 E(CDIH)=21.122 E(NCS )=0.000 E(NOE )=97.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=675.393 E(kin)=86.602 temperature=4.815 | | Etotal =639.999 grad(E)=0.715 E(BOND)=84.228 E(ANGL)=100.783 | | E(DIHE)=24.626 E(IMPR)=15.871 E(VDW )=346.354 E(ELEC)=820.752 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=10.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3754.889 E(kin)=9078.604 temperature=504.758 | | Etotal =-12833.493 grad(E)=35.378 E(BOND)=3218.960 E(ANGL)=2733.102 | | E(DIHE)=1856.399 E(IMPR)=174.288 E(VDW )=750.137 E(ELEC)=-21705.073 | | E(HARM)=0.000 E(CDIH)=22.886 E(NCS )=0.000 E(NOE )=115.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3771.203 E(kin)=8998.421 temperature=500.300 | | Etotal =-12769.624 grad(E)=36.093 E(BOND)=3353.736 E(ANGL)=2761.404 | | E(DIHE)=1844.478 E(IMPR)=187.913 E(VDW )=728.573 E(ELEC)=-21765.244 | | E(HARM)=0.000 E(CDIH)=20.422 E(NCS )=0.000 E(NOE )=99.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.277 E(kin)=66.825 temperature=3.715 | | Etotal =66.732 grad(E)=0.373 E(BOND)=52.088 E(ANGL)=40.405 | | E(DIHE)=11.676 E(IMPR)=8.094 E(VDW )=27.376 E(ELEC)=46.671 | | E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=9.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-4174.946 E(kin)=8969.313 temperature=498.681 | | Etotal =-13144.259 grad(E)=35.753 E(BOND)=3321.776 E(ANGL)=2726.386 | | E(DIHE)=1862.810 E(IMPR)=183.130 E(VDW )=782.551 E(ELEC)=-22139.434 | | E(HARM)=0.000 E(CDIH)=21.076 E(NCS )=0.000 E(NOE )=97.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=661.384 E(kin)=85.780 temperature=4.769 | | Etotal =626.589 grad(E)=0.703 E(BOND)=82.917 E(ANGL)=98.370 | | E(DIHE)=24.477 E(IMPR)=15.527 E(VDW )=334.995 E(ELEC)=799.294 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=10.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3772.575 E(kin)=9017.291 temperature=501.349 | | Etotal =-12789.866 grad(E)=35.952 E(BOND)=3339.600 E(ANGL)=2738.586 | | E(DIHE)=1849.067 E(IMPR)=188.153 E(VDW )=678.524 E(ELEC)=-21698.178 | | E(HARM)=0.000 E(CDIH)=26.258 E(NCS )=0.000 E(NOE )=88.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3732.527 E(kin)=8995.624 temperature=500.144 | | Etotal =-12728.151 grad(E)=36.111 E(BOND)=3358.293 E(ANGL)=2742.792 | | E(DIHE)=1846.331 E(IMPR)=180.394 E(VDW )=729.131 E(ELEC)=-21699.278 | | E(HARM)=0.000 E(CDIH)=22.598 E(NCS )=0.000 E(NOE )=91.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.705 E(kin)=56.880 temperature=3.162 | | Etotal =57.329 grad(E)=0.245 E(BOND)=46.774 E(ANGL)=46.287 | | E(DIHE)=8.724 E(IMPR)=3.047 E(VDW )=32.416 E(ELEC)=49.174 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=7.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-4147.295 E(kin)=8970.957 temperature=498.773 | | Etotal =-13118.252 grad(E)=35.775 E(BOND)=3324.058 E(ANGL)=2727.412 | | E(DIHE)=1861.780 E(IMPR)=182.959 E(VDW )=779.212 E(ELEC)=-22111.924 | | E(HARM)=0.000 E(CDIH)=21.171 E(NCS )=0.000 E(NOE )=97.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=649.292 E(kin)=84.505 temperature=4.698 | | Etotal =615.164 grad(E)=0.689 E(BOND)=81.612 E(ANGL)=96.028 | | E(DIHE)=24.132 E(IMPR)=15.068 E(VDW )=324.717 E(ELEC)=781.310 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=10.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3720.145 E(kin)=8993.040 temperature=500.000 | | Etotal =-12713.185 grad(E)=36.050 E(BOND)=3302.938 E(ANGL)=2740.209 | | E(DIHE)=1862.773 E(IMPR)=188.556 E(VDW )=671.967 E(ELEC)=-21599.711 | | E(HARM)=0.000 E(CDIH)=12.923 E(NCS )=0.000 E(NOE )=107.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3812.659 E(kin)=8986.363 temperature=499.629 | | Etotal =-12799.022 grad(E)=36.025 E(BOND)=3341.674 E(ANGL)=2715.547 | | E(DIHE)=1845.451 E(IMPR)=197.548 E(VDW )=676.945 E(ELEC)=-21688.405 | | E(HARM)=0.000 E(CDIH)=23.288 E(NCS )=0.000 E(NOE )=88.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.238 E(kin)=44.924 temperature=2.498 | | Etotal =69.015 grad(E)=0.215 E(BOND)=46.913 E(ANGL)=41.044 | | E(DIHE)=7.609 E(IMPR)=6.676 E(VDW )=37.732 E(ELEC)=48.077 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=9.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-4127.611 E(kin)=8971.863 temperature=498.823 | | Etotal =-13099.474 grad(E)=35.790 E(BOND)=3325.094 E(ANGL)=2726.714 | | E(DIHE)=1860.820 E(IMPR)=183.817 E(VDW )=773.196 E(ELEC)=-22087.011 | | E(HARM)=0.000 E(CDIH)=21.295 E(NCS )=0.000 E(NOE )=96.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=634.907 E(kin)=82.782 temperature=4.603 | | Etotal =601.738 grad(E)=0.673 E(BOND)=80.096 E(ANGL)=93.733 | | E(DIHE)=23.796 E(IMPR)=15.103 E(VDW )=316.072 E(ELEC)=764.593 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=10.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3763.082 E(kin)=9014.067 temperature=501.169 | | Etotal =-12777.149 grad(E)=35.945 E(BOND)=3251.778 E(ANGL)=2793.187 | | E(DIHE)=1854.646 E(IMPR)=187.705 E(VDW )=578.751 E(ELEC)=-21554.031 | | E(HARM)=0.000 E(CDIH)=22.991 E(NCS )=0.000 E(NOE )=87.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3703.288 E(kin)=8998.312 temperature=500.293 | | Etotal =-12701.599 grad(E)=36.116 E(BOND)=3340.257 E(ANGL)=2743.954 | | E(DIHE)=1854.449 E(IMPR)=193.816 E(VDW )=662.791 E(ELEC)=-21608.135 | | E(HARM)=0.000 E(CDIH)=19.717 E(NCS )=0.000 E(NOE )=91.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.376 E(kin)=39.579 temperature=2.201 | | Etotal =52.153 grad(E)=0.186 E(BOND)=45.262 E(ANGL)=36.489 | | E(DIHE)=9.753 E(IMPR)=3.943 E(VDW )=43.538 E(ELEC)=22.521 | | E(HARM)=0.000 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=4.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-4104.037 E(kin)=8973.333 temperature=498.905 | | Etotal =-13077.370 grad(E)=35.808 E(BOND)=3325.936 E(ANGL)=2727.672 | | E(DIHE)=1860.466 E(IMPR)=184.373 E(VDW )=767.063 E(ELEC)=-22060.407 | | E(HARM)=0.000 E(CDIH)=21.208 E(NCS )=0.000 E(NOE )=96.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=624.671 E(kin)=81.215 temperature=4.515 | | Etotal =591.971 grad(E)=0.660 E(BOND)=78.643 E(ANGL)=91.583 | | E(DIHE)=23.285 E(IMPR)=14.884 E(VDW )=308.376 E(ELEC)=751.123 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=10.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3764.912 E(kin)=8994.312 temperature=500.071 | | Etotal =-12759.223 grad(E)=36.332 E(BOND)=3302.669 E(ANGL)=2714.945 | | E(DIHE)=1889.477 E(IMPR)=195.487 E(VDW )=694.714 E(ELEC)=-21672.893 | | E(HARM)=0.000 E(CDIH)=25.272 E(NCS )=0.000 E(NOE )=91.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3740.476 E(kin)=8994.724 temperature=500.094 | | Etotal =-12735.200 grad(E)=36.155 E(BOND)=3342.885 E(ANGL)=2754.597 | | E(DIHE)=1881.919 E(IMPR)=189.165 E(VDW )=651.333 E(ELEC)=-21666.261 | | E(HARM)=0.000 E(CDIH)=22.556 E(NCS )=0.000 E(NOE )=88.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.460 E(kin)=46.792 temperature=2.602 | | Etotal =47.891 grad(E)=0.215 E(BOND)=56.619 E(ANGL)=43.946 | | E(DIHE)=10.160 E(IMPR)=6.551 E(VDW )=62.258 E(ELEC)=73.934 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=7.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-4084.902 E(kin)=8974.459 temperature=498.967 | | Etotal =-13059.361 grad(E)=35.826 E(BOND)=3326.829 E(ANGL)=2729.089 | | E(DIHE)=1861.595 E(IMPR)=184.625 E(VDW )=760.972 E(ELEC)=-22039.662 | | E(HARM)=0.000 E(CDIH)=21.279 E(NCS )=0.000 E(NOE )=95.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=613.416 E(kin)=79.917 temperature=4.443 | | Etotal =581.330 grad(E)=0.649 E(BOND)=77.732 E(ANGL)=89.910 | | E(DIHE)=23.282 E(IMPR)=14.604 E(VDW )=301.600 E(ELEC)=736.563 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=10.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3812.982 E(kin)=8960.616 temperature=498.198 | | Etotal =-12773.598 grad(E)=36.322 E(BOND)=3274.195 E(ANGL)=2815.500 | | E(DIHE)=1838.540 E(IMPR)=189.603 E(VDW )=691.488 E(ELEC)=-21696.771 | | E(HARM)=0.000 E(CDIH)=11.008 E(NCS )=0.000 E(NOE )=102.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3748.645 E(kin)=8998.228 temperature=500.289 | | Etotal =-12746.873 grad(E)=36.133 E(BOND)=3348.657 E(ANGL)=2726.483 | | E(DIHE)=1857.880 E(IMPR)=188.151 E(VDW )=700.308 E(ELEC)=-21687.400 | | E(HARM)=0.000 E(CDIH)=18.133 E(NCS )=0.000 E(NOE )=100.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.078 E(kin)=47.429 temperature=2.637 | | Etotal =54.542 grad(E)=0.206 E(BOND)=61.268 E(ANGL)=40.027 | | E(DIHE)=16.642 E(IMPR)=5.460 E(VDW )=16.736 E(ELEC)=37.210 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=6.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-4068.089 E(kin)=8975.647 temperature=499.033 | | Etotal =-13043.737 grad(E)=35.842 E(BOND)=3327.920 E(ANGL)=2728.958 | | E(DIHE)=1861.409 E(IMPR)=184.801 E(VDW )=757.939 E(ELEC)=-22022.049 | | E(HARM)=0.000 E(CDIH)=21.121 E(NCS )=0.000 E(NOE )=96.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=602.381 E(kin)=78.783 temperature=4.380 | | Etotal =570.819 grad(E)=0.638 E(BOND)=77.139 E(ANGL)=88.091 | | E(DIHE)=23.010 E(IMPR)=14.307 E(VDW )=294.285 E(ELEC)=722.054 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=10.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3640.558 E(kin)=8907.105 temperature=495.223 | | Etotal =-12547.664 grad(E)=36.278 E(BOND)=3470.980 E(ANGL)=2797.104 | | E(DIHE)=1854.220 E(IMPR)=195.124 E(VDW )=630.979 E(ELEC)=-21604.735 | | E(HARM)=0.000 E(CDIH)=10.585 E(NCS )=0.000 E(NOE )=98.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3739.018 E(kin)=8969.965 temperature=498.717 | | Etotal =-12708.983 grad(E)=36.094 E(BOND)=3335.664 E(ANGL)=2731.918 | | E(DIHE)=1848.760 E(IMPR)=188.696 E(VDW )=694.260 E(ELEC)=-21628.743 | | E(HARM)=0.000 E(CDIH)=18.984 E(NCS )=0.000 E(NOE )=101.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.309 E(kin)=49.071 temperature=2.728 | | Etotal =80.408 grad(E)=0.277 E(BOND)=54.509 E(ANGL)=45.342 | | E(DIHE)=5.647 E(IMPR)=10.189 E(VDW )=25.233 E(ELEC)=70.369 | | E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=5.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-4052.419 E(kin)=8975.377 temperature=499.018 | | Etotal =-13027.796 grad(E)=35.854 E(BOND)=3328.289 E(ANGL)=2729.099 | | E(DIHE)=1860.807 E(IMPR)=184.987 E(VDW )=754.906 E(ELEC)=-22003.320 | | E(HARM)=0.000 E(CDIH)=21.020 E(NCS )=0.000 E(NOE )=96.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=592.167 E(kin)=77.636 temperature=4.316 | | Etotal =561.879 grad(E)=0.627 E(BOND)=76.232 E(ANGL)=86.538 | | E(DIHE)=22.650 E(IMPR)=14.162 E(VDW )=287.565 E(ELEC)=709.779 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=9.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3671.456 E(kin)=9085.437 temperature=505.138 | | Etotal =-12756.893 grad(E)=35.670 E(BOND)=3309.347 E(ANGL)=2768.281 | | E(DIHE)=1862.330 E(IMPR)=172.478 E(VDW )=693.978 E(ELEC)=-21674.139 | | E(HARM)=0.000 E(CDIH)=27.858 E(NCS )=0.000 E(NOE )=82.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3676.313 E(kin)=8999.425 temperature=500.355 | | Etotal =-12675.738 grad(E)=36.115 E(BOND)=3336.308 E(ANGL)=2740.604 | | E(DIHE)=1852.121 E(IMPR)=188.666 E(VDW )=706.913 E(ELEC)=-21609.736 | | E(HARM)=0.000 E(CDIH)=18.655 E(NCS )=0.000 E(NOE )=90.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.818 E(kin)=60.527 temperature=3.365 | | Etotal =59.143 grad(E)=0.285 E(BOND)=53.010 E(ANGL)=44.774 | | E(DIHE)=14.115 E(IMPR)=12.072 E(VDW )=35.349 E(ELEC)=40.770 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=3.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-4035.324 E(kin)=8976.470 temperature=499.079 | | Etotal =-13011.793 grad(E)=35.866 E(BOND)=3328.653 E(ANGL)=2729.622 | | E(DIHE)=1860.412 E(IMPR)=185.154 E(VDW )=752.725 E(ELEC)=-21985.430 | | E(HARM)=0.000 E(CDIH)=20.912 E(NCS )=0.000 E(NOE )=96.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=583.851 E(kin)=77.103 temperature=4.287 | | Etotal =553.981 grad(E)=0.618 E(BOND)=75.351 E(ANGL)=85.119 | | E(DIHE)=22.406 E(IMPR)=14.095 E(VDW )=281.232 E(ELEC)=698.344 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=9.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3773.711 E(kin)=9020.224 temperature=501.512 | | Etotal =-12793.935 grad(E)=35.831 E(BOND)=3408.808 E(ANGL)=2710.447 | | E(DIHE)=1848.361 E(IMPR)=178.991 E(VDW )=678.001 E(ELEC)=-21741.407 | | E(HARM)=0.000 E(CDIH)=17.451 E(NCS )=0.000 E(NOE )=105.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3713.228 E(kin)=9004.755 temperature=500.652 | | Etotal =-12717.983 grad(E)=36.070 E(BOND)=3334.464 E(ANGL)=2719.599 | | E(DIHE)=1847.008 E(IMPR)=182.099 E(VDW )=707.973 E(ELEC)=-21617.929 | | E(HARM)=0.000 E(CDIH)=19.349 E(NCS )=0.000 E(NOE )=89.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.697 E(kin)=67.986 temperature=3.780 | | Etotal =73.753 grad(E)=0.271 E(BOND)=63.742 E(ANGL)=49.745 | | E(DIHE)=12.406 E(IMPR)=6.594 E(VDW )=14.571 E(ELEC)=55.150 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=5.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-4021.320 E(kin)=8977.699 temperature=499.147 | | Etotal =-12999.019 grad(E)=35.874 E(BOND)=3328.906 E(ANGL)=2729.186 | | E(DIHE)=1859.829 E(IMPR)=185.021 E(VDW )=750.779 E(ELEC)=-21969.452 | | E(HARM)=0.000 E(CDIH)=20.844 E(NCS )=0.000 E(NOE )=95.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=574.831 E(kin)=76.946 temperature=4.278 | | Etotal =545.324 grad(E)=0.609 E(BOND)=74.893 E(ANGL)=83.916 | | E(DIHE)=22.234 E(IMPR)=13.868 E(VDW )=275.219 E(ELEC)=687.190 | | E(HARM)=0.000 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=9.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3729.678 E(kin)=9003.714 temperature=500.594 | | Etotal =-12733.392 grad(E)=36.242 E(BOND)=3308.985 E(ANGL)=2787.879 | | E(DIHE)=1839.927 E(IMPR)=187.511 E(VDW )=668.143 E(ELEC)=-21639.191 | | E(HARM)=0.000 E(CDIH)=13.392 E(NCS )=0.000 E(NOE )=99.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3819.022 E(kin)=8989.161 temperature=499.785 | | Etotal =-12808.184 grad(E)=35.998 E(BOND)=3302.119 E(ANGL)=2715.769 | | E(DIHE)=1834.273 E(IMPR)=187.902 E(VDW )=665.474 E(ELEC)=-21629.065 | | E(HARM)=0.000 E(CDIH)=19.315 E(NCS )=0.000 E(NOE )=96.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.372 E(kin)=76.293 temperature=4.242 | | Etotal =92.248 grad(E)=0.318 E(BOND)=48.478 E(ANGL)=49.470 | | E(DIHE)=8.870 E(IMPR)=5.461 E(VDW )=26.847 E(ELEC)=42.364 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=7.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-4012.890 E(kin)=8978.177 temperature=499.174 | | Etotal =-12991.067 grad(E)=35.880 E(BOND)=3327.790 E(ANGL)=2728.627 | | E(DIHE)=1858.764 E(IMPR)=185.141 E(VDW )=747.225 E(ELEC)=-21955.269 | | E(HARM)=0.000 E(CDIH)=20.780 E(NCS )=0.000 E(NOE )=95.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=564.287 E(kin)=76.953 temperature=4.278 | | Etotal =535.533 grad(E)=0.600 E(BOND)=74.174 E(ANGL)=82.811 | | E(DIHE)=22.430 E(IMPR)=13.633 E(VDW )=270.018 E(ELEC)=676.206 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=9.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3631.375 E(kin)=8968.824 temperature=498.654 | | Etotal =-12600.199 grad(E)=36.474 E(BOND)=3404.098 E(ANGL)=2704.805 | | E(DIHE)=1833.930 E(IMPR)=188.906 E(VDW )=762.613 E(ELEC)=-21607.995 | | E(HARM)=0.000 E(CDIH)=21.700 E(NCS )=0.000 E(NOE )=91.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3748.607 E(kin)=8980.811 temperature=499.320 | | Etotal =-12729.418 grad(E)=36.022 E(BOND)=3318.406 E(ANGL)=2739.048 | | E(DIHE)=1837.466 E(IMPR)=179.883 E(VDW )=626.902 E(ELEC)=-21538.926 | | E(HARM)=0.000 E(CDIH)=18.769 E(NCS )=0.000 E(NOE )=89.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.474 E(kin)=66.460 temperature=3.695 | | Etotal =94.114 grad(E)=0.297 E(BOND)=75.042 E(ANGL)=52.718 | | E(DIHE)=13.172 E(IMPR)=8.024 E(VDW )=57.054 E(ELEC)=52.063 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=5.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-4002.319 E(kin)=8978.282 temperature=499.180 | | Etotal =-12980.601 grad(E)=35.885 E(BOND)=3327.414 E(ANGL)=2729.044 | | E(DIHE)=1857.912 E(IMPR)=184.931 E(VDW )=742.412 E(ELEC)=-21938.615 | | E(HARM)=0.000 E(CDIH)=20.700 E(NCS )=0.000 E(NOE )=95.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=555.430 E(kin)=76.563 temperature=4.257 | | Etotal =527.548 grad(E)=0.592 E(BOND)=74.232 E(ANGL)=81.846 | | E(DIHE)=22.524 E(IMPR)=13.494 E(VDW )=265.856 E(ELEC)=667.629 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=9.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3766.231 E(kin)=9076.755 temperature=504.655 | | Etotal =-12842.987 grad(E)=35.832 E(BOND)=3217.413 E(ANGL)=2668.824 | | E(DIHE)=1841.919 E(IMPR)=190.272 E(VDW )=771.417 E(ELEC)=-21647.236 | | E(HARM)=0.000 E(CDIH)=26.034 E(NCS )=0.000 E(NOE )=88.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3717.267 E(kin)=9011.605 temperature=501.033 | | Etotal =-12728.872 grad(E)=36.058 E(BOND)=3328.226 E(ANGL)=2681.042 | | E(DIHE)=1833.135 E(IMPR)=182.351 E(VDW )=754.096 E(ELEC)=-21618.634 | | E(HARM)=0.000 E(CDIH)=19.408 E(NCS )=0.000 E(NOE )=91.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.028 E(kin)=67.172 temperature=3.735 | | Etotal =65.565 grad(E)=0.257 E(BOND)=62.127 E(ANGL)=38.770 | | E(DIHE)=7.038 E(IMPR)=6.813 E(VDW )=22.987 E(ELEC)=37.580 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=4.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3991.356 E(kin)=8979.564 temperature=499.251 | | Etotal =-12970.920 grad(E)=35.892 E(BOND)=3327.446 E(ANGL)=2727.198 | | E(DIHE)=1856.959 E(IMPR)=184.832 E(VDW )=742.861 E(ELEC)=-21926.308 | | E(HARM)=0.000 E(CDIH)=20.650 E(NCS )=0.000 E(NOE )=95.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=547.427 E(kin)=76.492 temperature=4.253 | | Etotal =519.723 grad(E)=0.583 E(BOND)=73.803 E(ANGL)=81.143 | | E(DIHE)=22.637 E(IMPR)=13.308 E(VDW )=260.742 E(ELEC)=657.591 | | E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=9.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3661.118 E(kin)=9008.627 temperature=500.867 | | Etotal =-12669.745 grad(E)=36.080 E(BOND)=3327.404 E(ANGL)=2656.559 | | E(DIHE)=1852.278 E(IMPR)=198.836 E(VDW )=670.007 E(ELEC)=-21475.331 | | E(HARM)=0.000 E(CDIH)=15.949 E(NCS )=0.000 E(NOE )=84.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3689.498 E(kin)=8978.006 temperature=499.165 | | Etotal =-12667.503 grad(E)=36.129 E(BOND)=3322.243 E(ANGL)=2711.379 | | E(DIHE)=1847.664 E(IMPR)=197.694 E(VDW )=685.254 E(ELEC)=-21544.429 | | E(HARM)=0.000 E(CDIH)=18.918 E(NCS )=0.000 E(NOE )=93.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.726 E(kin)=60.884 temperature=3.385 | | Etotal =71.575 grad(E)=0.207 E(BOND)=58.564 E(ANGL)=41.589 | | E(DIHE)=8.763 E(IMPR)=6.170 E(VDW )=26.476 E(ELEC)=58.320 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=9.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3980.176 E(kin)=8979.506 temperature=499.248 | | Etotal =-12959.682 grad(E)=35.901 E(BOND)=3327.253 E(ANGL)=2726.612 | | E(DIHE)=1856.615 E(IMPR)=185.308 E(VDW )=740.727 E(ELEC)=-21912.165 | | E(HARM)=0.000 E(CDIH)=20.586 E(NCS )=0.000 E(NOE )=95.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=540.317 E(kin)=75.971 temperature=4.224 | | Etotal =513.401 grad(E)=0.575 E(BOND)=73.302 E(ANGL)=80.083 | | E(DIHE)=22.347 E(IMPR)=13.336 E(VDW )=256.150 E(ELEC)=649.413 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=9.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3641.337 E(kin)=8951.883 temperature=497.712 | | Etotal =-12593.220 grad(E)=36.139 E(BOND)=3306.293 E(ANGL)=2707.320 | | E(DIHE)=1844.237 E(IMPR)=185.277 E(VDW )=616.458 E(ELEC)=-21365.665 | | E(HARM)=0.000 E(CDIH)=12.336 E(NCS )=0.000 E(NOE )=100.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3686.525 E(kin)=8989.984 temperature=499.830 | | Etotal =-12676.510 grad(E)=36.116 E(BOND)=3317.030 E(ANGL)=2708.792 | | E(DIHE)=1840.775 E(IMPR)=200.610 E(VDW )=557.157 E(ELEC)=-21408.766 | | E(HARM)=0.000 E(CDIH)=17.665 E(NCS )=0.000 E(NOE )=90.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.819 E(kin)=54.377 temperature=3.023 | | Etotal =66.398 grad(E)=0.201 E(BOND)=47.265 E(ANGL)=34.538 | | E(DIHE)=13.741 E(IMPR)=7.887 E(VDW )=56.362 E(ELEC)=78.594 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=6.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3969.688 E(kin)=8979.880 temperature=499.269 | | Etotal =-12949.569 grad(E)=35.908 E(BOND)=3326.888 E(ANGL)=2725.976 | | E(DIHE)=1856.049 E(IMPR)=185.855 E(VDW )=734.171 E(ELEC)=-21894.186 | | E(HARM)=0.000 E(CDIH)=20.482 E(NCS )=0.000 E(NOE )=95.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=533.427 E(kin)=75.332 temperature=4.188 | | Etotal =507.037 grad(E)=0.568 E(BOND)=72.558 E(ANGL)=78.979 | | E(DIHE)=22.292 E(IMPR)=13.483 E(VDW )=254.054 E(ELEC)=644.689 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=9.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3616.667 E(kin)=8899.072 temperature=494.776 | | Etotal =-12515.739 grad(E)=36.529 E(BOND)=3351.194 E(ANGL)=2733.779 | | E(DIHE)=1844.721 E(IMPR)=193.081 E(VDW )=657.364 E(ELEC)=-21420.777 | | E(HARM)=0.000 E(CDIH)=28.339 E(NCS )=0.000 E(NOE )=96.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3610.082 E(kin)=8989.091 temperature=499.781 | | Etotal =-12599.172 grad(E)=36.210 E(BOND)=3328.144 E(ANGL)=2705.752 | | E(DIHE)=1846.826 E(IMPR)=187.457 E(VDW )=578.362 E(ELEC)=-21360.868 | | E(HARM)=0.000 E(CDIH)=21.147 E(NCS )=0.000 E(NOE )=94.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.261 E(kin)=43.266 temperature=2.406 | | Etotal =41.762 grad(E)=0.182 E(BOND)=42.651 E(ANGL)=29.977 | | E(DIHE)=7.954 E(IMPR)=4.011 E(VDW )=31.035 E(ELEC)=33.186 | | E(HARM)=0.000 E(CDIH)=7.390 E(NCS )=0.000 E(NOE )=10.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3957.288 E(kin)=8980.198 temperature=499.286 | | Etotal =-12937.486 grad(E)=35.919 E(BOND)=3326.931 E(ANGL)=2725.278 | | E(DIHE)=1855.731 E(IMPR)=185.910 E(VDW )=728.799 E(ELEC)=-21875.796 | | E(HARM)=0.000 E(CDIH)=20.505 E(NCS )=0.000 E(NOE )=95.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=528.246 E(kin)=74.476 temperature=4.141 | | Etotal =502.363 grad(E)=0.562 E(BOND)=71.735 E(ANGL)=77.893 | | E(DIHE)=22.019 E(IMPR)=13.273 E(VDW )=251.315 E(ELEC)=640.936 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=9.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3564.082 E(kin)=8998.464 temperature=500.302 | | Etotal =-12562.546 grad(E)=36.368 E(BOND)=3340.963 E(ANGL)=2704.275 | | E(DIHE)=1865.485 E(IMPR)=186.451 E(VDW )=626.675 E(ELEC)=-21399.815 | | E(HARM)=0.000 E(CDIH)=10.829 E(NCS )=0.000 E(NOE )=102.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3582.462 E(kin)=8989.353 temperature=499.795 | | Etotal =-12571.815 grad(E)=36.228 E(BOND)=3335.096 E(ANGL)=2702.454 | | E(DIHE)=1858.431 E(IMPR)=184.390 E(VDW )=682.693 E(ELEC)=-21444.348 | | E(HARM)=0.000 E(CDIH)=19.507 E(NCS )=0.000 E(NOE )=89.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.102 E(kin)=41.324 temperature=2.298 | | Etotal =42.932 grad(E)=0.241 E(BOND)=42.662 E(ANGL)=26.296 | | E(DIHE)=6.349 E(IMPR)=6.045 E(VDW )=15.426 E(ELEC)=28.954 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=6.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3944.794 E(kin)=8980.503 temperature=499.303 | | Etotal =-12925.297 grad(E)=35.929 E(BOND)=3327.203 E(ANGL)=2724.517 | | E(DIHE)=1855.821 E(IMPR)=185.859 E(VDW )=727.262 E(ELEC)=-21861.414 | | E(HARM)=0.000 E(CDIH)=20.471 E(NCS )=0.000 E(NOE )=94.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=523.713 E(kin)=73.630 temperature=4.094 | | Etotal =498.324 grad(E)=0.557 E(BOND)=70.973 E(ANGL)=76.843 | | E(DIHE)=21.685 E(IMPR)=13.099 E(VDW )=247.246 E(ELEC)=634.927 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=9.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3600.024 E(kin)=9014.800 temperature=501.210 | | Etotal =-12614.824 grad(E)=36.516 E(BOND)=3330.723 E(ANGL)=2760.308 | | E(DIHE)=1821.856 E(IMPR)=185.988 E(VDW )=520.694 E(ELEC)=-21357.976 | | E(HARM)=0.000 E(CDIH)=20.195 E(NCS )=0.000 E(NOE )=103.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3572.774 E(kin)=8999.717 temperature=500.372 | | Etotal =-12572.491 grad(E)=36.188 E(BOND)=3330.674 E(ANGL)=2709.403 | | E(DIHE)=1846.963 E(IMPR)=184.569 E(VDW )=599.782 E(ELEC)=-21361.443 | | E(HARM)=0.000 E(CDIH)=18.215 E(NCS )=0.000 E(NOE )=99.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.298 E(kin)=57.408 temperature=3.192 | | Etotal =63.331 grad(E)=0.386 E(BOND)=43.074 E(ANGL)=37.698 | | E(DIHE)=12.193 E(IMPR)=3.014 E(VDW )=34.823 E(ELEC)=44.624 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=5.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3932.793 E(kin)=8981.123 temperature=499.338 | | Etotal =-12913.916 grad(E)=35.937 E(BOND)=3327.315 E(ANGL)=2724.030 | | E(DIHE)=1855.536 E(IMPR)=185.818 E(VDW )=723.150 E(ELEC)=-21845.286 | | E(HARM)=0.000 E(CDIH)=20.399 E(NCS )=0.000 E(NOE )=95.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=519.385 E(kin)=73.241 temperature=4.072 | | Etotal =494.299 grad(E)=0.554 E(BOND)=70.249 E(ANGL)=75.943 | | E(DIHE)=21.502 E(IMPR)=12.899 E(VDW )=244.346 E(ELEC)=630.869 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=9.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3632.274 E(kin)=8968.199 temperature=498.619 | | Etotal =-12600.472 grad(E)=36.230 E(BOND)=3247.577 E(ANGL)=2770.826 | | E(DIHE)=1854.953 E(IMPR)=182.912 E(VDW )=733.697 E(ELEC)=-21499.814 | | E(HARM)=0.000 E(CDIH)=16.065 E(NCS )=0.000 E(NOE )=93.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3655.047 E(kin)=8994.856 temperature=500.101 | | Etotal =-12649.902 grad(E)=36.035 E(BOND)=3308.633 E(ANGL)=2701.764 | | E(DIHE)=1843.788 E(IMPR)=180.740 E(VDW )=611.427 E(ELEC)=-21409.797 | | E(HARM)=0.000 E(CDIH)=18.175 E(NCS )=0.000 E(NOE )=95.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.591 E(kin)=44.775 temperature=2.489 | | Etotal =46.017 grad(E)=0.248 E(BOND)=28.732 E(ANGL)=40.225 | | E(DIHE)=8.279 E(IMPR)=8.356 E(VDW )=67.182 E(ELEC)=81.319 | | E(HARM)=0.000 E(CDIH)=5.861 E(NCS )=0.000 E(NOE )=8.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3924.114 E(kin)=8981.552 temperature=499.362 | | Etotal =-12905.666 grad(E)=35.941 E(BOND)=3326.731 E(ANGL)=2723.334 | | E(DIHE)=1855.168 E(IMPR)=185.659 E(VDW )=719.658 E(ELEC)=-21831.677 | | E(HARM)=0.000 E(CDIH)=20.329 E(NCS )=0.000 E(NOE )=95.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=513.495 E(kin)=72.560 temperature=4.034 | | Etotal =488.746 grad(E)=0.547 E(BOND)=69.405 E(ANGL)=75.184 | | E(DIHE)=21.312 E(IMPR)=12.812 E(VDW )=241.574 E(ELEC)=625.705 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=9.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3740.736 E(kin)=9004.060 temperature=500.613 | | Etotal =-12744.796 grad(E)=35.916 E(BOND)=3227.985 E(ANGL)=2699.851 | | E(DIHE)=1868.821 E(IMPR)=187.379 E(VDW )=628.095 E(ELEC)=-21485.515 | | E(HARM)=0.000 E(CDIH)=19.231 E(NCS )=0.000 E(NOE )=109.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3679.429 E(kin)=9007.378 temperature=500.798 | | Etotal =-12686.808 grad(E)=35.997 E(BOND)=3300.860 E(ANGL)=2693.711 | | E(DIHE)=1854.029 E(IMPR)=183.451 E(VDW )=687.359 E(ELEC)=-21523.074 | | E(HARM)=0.000 E(CDIH)=20.159 E(NCS )=0.000 E(NOE )=96.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.963 E(kin)=41.620 temperature=2.314 | | Etotal =51.854 grad(E)=0.294 E(BOND)=34.653 E(ANGL)=51.148 | | E(DIHE)=7.709 E(IMPR)=8.140 E(VDW )=35.123 E(ELEC)=34.610 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=8.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3916.699 E(kin)=8982.335 temperature=499.405 | | Etotal =-12899.034 grad(E)=35.942 E(BOND)=3325.947 E(ANGL)=2722.436 | | E(DIHE)=1855.134 E(IMPR)=185.592 E(VDW )=718.679 E(ELEC)=-21822.326 | | E(HARM)=0.000 E(CDIH)=20.324 E(NCS )=0.000 E(NOE )=95.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=507.410 E(kin)=71.955 temperature=4.001 | | Etotal =482.828 grad(E)=0.541 E(BOND)=68.754 E(ANGL)=74.743 | | E(DIHE)=21.030 E(IMPR)=12.702 E(VDW )=238.029 E(ELEC)=618.447 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=9.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3651.024 E(kin)=9135.297 temperature=507.910 | | Etotal =-12786.322 grad(E)=35.431 E(BOND)=3237.668 E(ANGL)=2639.873 | | E(DIHE)=1878.883 E(IMPR)=185.020 E(VDW )=700.407 E(ELEC)=-21531.718 | | E(HARM)=0.000 E(CDIH)=16.064 E(NCS )=0.000 E(NOE )=87.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3680.230 E(kin)=8982.815 temperature=499.432 | | Etotal =-12663.045 grad(E)=36.013 E(BOND)=3297.490 E(ANGL)=2684.532 | | E(DIHE)=1862.933 E(IMPR)=186.932 E(VDW )=681.319 E(ELEC)=-21490.216 | | E(HARM)=0.000 E(CDIH)=20.708 E(NCS )=0.000 E(NOE )=93.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.201 E(kin)=49.948 temperature=2.777 | | Etotal =59.863 grad(E)=0.321 E(BOND)=46.966 E(ANGL)=44.533 | | E(DIHE)=11.344 E(IMPR)=4.300 E(VDW )=33.071 E(ELEC)=35.968 | | E(HARM)=0.000 E(CDIH)=5.125 E(NCS )=0.000 E(NOE )=6.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3909.744 E(kin)=8982.349 temperature=499.406 | | Etotal =-12892.093 grad(E)=35.944 E(BOND)=3325.110 E(ANGL)=2721.322 | | E(DIHE)=1855.363 E(IMPR)=185.631 E(VDW )=717.581 E(ELEC)=-21812.558 | | E(HARM)=0.000 E(CDIH)=20.335 E(NCS )=0.000 E(NOE )=95.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=501.534 E(kin)=71.405 temperature=3.970 | | Etotal =477.453 grad(E)=0.536 E(BOND)=68.382 E(ANGL)=74.307 | | E(DIHE)=20.851 E(IMPR)=12.537 E(VDW )=234.656 E(ELEC)=611.894 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=9.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3630.560 E(kin)=8999.091 temperature=500.337 | | Etotal =-12629.652 grad(E)=36.046 E(BOND)=3302.131 E(ANGL)=2720.772 | | E(DIHE)=1845.867 E(IMPR)=189.659 E(VDW )=606.471 E(ELEC)=-21415.547 | | E(HARM)=0.000 E(CDIH)=17.632 E(NCS )=0.000 E(NOE )=103.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3637.977 E(kin)=8988.882 temperature=499.769 | | Etotal =-12626.859 grad(E)=36.080 E(BOND)=3302.490 E(ANGL)=2690.766 | | E(DIHE)=1862.057 E(IMPR)=187.704 E(VDW )=681.466 E(ELEC)=-21470.437 | | E(HARM)=0.000 E(CDIH)=19.876 E(NCS )=0.000 E(NOE )=99.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.960 E(kin)=39.290 temperature=2.184 | | Etotal =48.744 grad(E)=0.219 E(BOND)=38.452 E(ANGL)=41.013 | | E(DIHE)=15.757 E(IMPR)=2.725 E(VDW )=31.178 E(ELEC)=36.114 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=8.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3901.979 E(kin)=8982.536 temperature=499.416 | | Etotal =-12884.515 grad(E)=35.948 E(BOND)=3324.464 E(ANGL)=2720.449 | | E(DIHE)=1855.555 E(IMPR)=185.691 E(VDW )=716.549 E(ELEC)=-21802.783 | | E(HARM)=0.000 E(CDIH)=20.322 E(NCS )=0.000 E(NOE )=95.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=496.417 E(kin)=70.699 temperature=3.931 | | Etotal =472.725 grad(E)=0.530 E(BOND)=67.815 E(ANGL)=73.741 | | E(DIHE)=20.753 E(IMPR)=12.370 E(VDW )=231.418 E(ELEC)=605.808 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=9.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3600.961 E(kin)=9010.933 temperature=500.995 | | Etotal =-12611.894 grad(E)=35.831 E(BOND)=3254.662 E(ANGL)=2624.965 | | E(DIHE)=1859.386 E(IMPR)=190.987 E(VDW )=583.042 E(ELEC)=-21249.661 | | E(HARM)=0.000 E(CDIH)=25.625 E(NCS )=0.000 E(NOE )=99.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3679.970 E(kin)=8989.181 temperature=499.786 | | Etotal =-12669.152 grad(E)=35.976 E(BOND)=3282.675 E(ANGL)=2666.618 | | E(DIHE)=1844.309 E(IMPR)=185.972 E(VDW )=539.186 E(ELEC)=-21299.364 | | E(HARM)=0.000 E(CDIH)=19.853 E(NCS )=0.000 E(NOE )=91.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.303 E(kin)=52.858 temperature=2.939 | | Etotal =63.013 grad(E)=0.227 E(BOND)=48.626 E(ANGL)=40.946 | | E(DIHE)=8.679 E(IMPR)=4.090 E(VDW )=32.061 E(ELEC)=50.611 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=6.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3895.812 E(kin)=8982.720 temperature=499.427 | | Etotal =-12878.532 grad(E)=35.949 E(BOND)=3323.303 E(ANGL)=2718.953 | | E(DIHE)=1855.242 E(IMPR)=185.698 E(VDW )=711.622 E(ELEC)=-21788.799 | | E(HARM)=0.000 E(CDIH)=20.309 E(NCS )=0.000 E(NOE )=95.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=490.861 E(kin)=70.273 temperature=3.907 | | Etotal =467.572 grad(E)=0.524 E(BOND)=67.705 E(ANGL)=73.563 | | E(DIHE)=20.597 E(IMPR)=12.216 E(VDW )=230.097 E(ELEC)=603.095 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=9.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3609.087 E(kin)=9052.377 temperature=503.299 | | Etotal =-12661.463 grad(E)=36.064 E(BOND)=3267.473 E(ANGL)=2702.917 | | E(DIHE)=1844.213 E(IMPR)=186.553 E(VDW )=605.528 E(ELEC)=-21370.806 | | E(HARM)=0.000 E(CDIH)=12.613 E(NCS )=0.000 E(NOE )=90.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3597.035 E(kin)=8996.547 temperature=500.195 | | Etotal =-12593.582 grad(E)=36.041 E(BOND)=3300.180 E(ANGL)=2713.340 | | E(DIHE)=1837.206 E(IMPR)=186.422 E(VDW )=573.985 E(ELEC)=-21320.377 | | E(HARM)=0.000 E(CDIH)=16.906 E(NCS )=0.000 E(NOE )=98.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.356 E(kin)=50.873 temperature=2.828 | | Etotal =54.252 grad(E)=0.214 E(BOND)=43.621 E(ANGL)=42.859 | | E(DIHE)=8.953 E(IMPR)=7.141 E(VDW )=31.955 E(ELEC)=47.600 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=7.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3887.737 E(kin)=8983.094 temperature=499.447 | | Etotal =-12870.831 grad(E)=35.951 E(BOND)=3322.678 E(ANGL)=2718.802 | | E(DIHE)=1854.755 E(IMPR)=185.718 E(VDW )=707.902 E(ELEC)=-21776.139 | | E(HARM)=0.000 E(CDIH)=20.217 E(NCS )=0.000 E(NOE )=95.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=486.619 E(kin)=69.855 temperature=3.884 | | Etotal =463.605 grad(E)=0.519 E(BOND)=67.273 E(ANGL)=72.909 | | E(DIHE)=20.579 E(IMPR)=12.108 E(VDW )=228.121 E(ELEC)=599.770 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=9.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3783.674 E(kin)=8971.892 temperature=498.825 | | Etotal =-12755.566 grad(E)=36.003 E(BOND)=3239.273 E(ANGL)=2668.296 | | E(DIHE)=1838.822 E(IMPR)=182.378 E(VDW )=644.012 E(ELEC)=-21447.772 | | E(HARM)=0.000 E(CDIH)=18.308 E(NCS )=0.000 E(NOE )=101.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3710.068 E(kin)=9012.460 temperature=501.080 | | Etotal =-12722.529 grad(E)=35.893 E(BOND)=3274.983 E(ANGL)=2674.882 | | E(DIHE)=1847.559 E(IMPR)=189.841 E(VDW )=656.783 E(ELEC)=-21487.793 | | E(HARM)=0.000 E(CDIH)=20.972 E(NCS )=0.000 E(NOE )=100.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.017 E(kin)=68.249 temperature=3.795 | | Etotal =86.993 grad(E)=0.241 E(BOND)=45.567 E(ANGL)=39.081 | | E(DIHE)=7.685 E(IMPR)=5.731 E(VDW )=26.359 E(ELEC)=61.079 | | E(HARM)=0.000 E(CDIH)=6.109 E(NCS )=0.000 E(NOE )=10.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3883.062 E(kin)=8983.867 temperature=499.490 | | Etotal =-12866.928 grad(E)=35.950 E(BOND)=3321.423 E(ANGL)=2717.646 | | E(DIHE)=1854.565 E(IMPR)=185.826 E(VDW )=706.557 E(ELEC)=-21768.551 | | E(HARM)=0.000 E(CDIH)=20.237 E(NCS )=0.000 E(NOE )=95.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=481.130 E(kin)=69.972 temperature=3.890 | | Etotal =458.298 grad(E)=0.513 E(BOND)=67.227 E(ANGL)=72.563 | | E(DIHE)=20.377 E(IMPR)=12.002 E(VDW )=225.289 E(ELEC)=593.706 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=9.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3692.313 E(kin)=8990.501 temperature=499.859 | | Etotal =-12682.813 grad(E)=36.050 E(BOND)=3208.360 E(ANGL)=2779.722 | | E(DIHE)=1846.505 E(IMPR)=197.933 E(VDW )=636.931 E(ELEC)=-21443.835 | | E(HARM)=0.000 E(CDIH)=16.442 E(NCS )=0.000 E(NOE )=75.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3707.263 E(kin)=8982.886 temperature=499.436 | | Etotal =-12690.149 grad(E)=35.881 E(BOND)=3273.420 E(ANGL)=2667.704 | | E(DIHE)=1867.863 E(IMPR)=188.457 E(VDW )=653.298 E(ELEC)=-21455.717 | | E(HARM)=0.000 E(CDIH)=22.334 E(NCS )=0.000 E(NOE )=92.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.961 E(kin)=51.673 temperature=2.873 | | Etotal =60.102 grad(E)=0.317 E(BOND)=48.364 E(ANGL)=44.428 | | E(DIHE)=18.152 E(IMPR)=9.454 E(VDW )=16.477 E(ELEC)=28.266 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=5.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3878.554 E(kin)=8983.842 temperature=499.489 | | Etotal =-12862.396 grad(E)=35.948 E(BOND)=3320.192 E(ANGL)=2716.365 | | E(DIHE)=1854.906 E(IMPR)=185.894 E(VDW )=705.191 E(ELEC)=-21760.529 | | E(HARM)=0.000 E(CDIH)=20.291 E(NCS )=0.000 E(NOE )=95.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=475.779 E(kin)=69.563 temperature=3.868 | | Etotal =453.348 grad(E)=0.509 E(BOND)=67.239 E(ANGL)=72.411 | | E(DIHE)=20.432 E(IMPR)=11.950 E(VDW )=222.557 E(ELEC)=588.145 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=9.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3826.243 E(kin)=9013.190 temperature=501.121 | | Etotal =-12839.433 grad(E)=35.759 E(BOND)=3227.801 E(ANGL)=2665.107 | | E(DIHE)=1854.514 E(IMPR)=191.046 E(VDW )=646.354 E(ELEC)=-21535.928 | | E(HARM)=0.000 E(CDIH)=13.597 E(NCS )=0.000 E(NOE )=98.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3694.282 E(kin)=9011.058 temperature=501.002 | | Etotal =-12705.341 grad(E)=35.841 E(BOND)=3272.408 E(ANGL)=2672.290 | | E(DIHE)=1849.129 E(IMPR)=200.328 E(VDW )=651.884 E(ELEC)=-21465.428 | | E(HARM)=0.000 E(CDIH)=18.849 E(NCS )=0.000 E(NOE )=95.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.787 E(kin)=61.244 temperature=3.405 | | Etotal =86.653 grad(E)=0.286 E(BOND)=40.753 E(ANGL)=41.761 | | E(DIHE)=8.689 E(IMPR)=6.751 E(VDW )=20.313 E(ELEC)=66.258 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=10.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3873.947 E(kin)=8984.522 temperature=499.527 | | Etotal =-12858.469 grad(E)=35.945 E(BOND)=3318.998 E(ANGL)=2715.263 | | E(DIHE)=1854.762 E(IMPR)=186.255 E(VDW )=703.859 E(ELEC)=-21753.152 | | E(HARM)=0.000 E(CDIH)=20.255 E(NCS )=0.000 E(NOE )=95.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=470.719 E(kin)=69.497 temperature=3.864 | | Etotal =448.526 grad(E)=0.505 E(BOND)=67.121 E(ANGL)=72.133 | | E(DIHE)=20.241 E(IMPR)=12.061 E(VDW )=219.938 E(ELEC)=582.665 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=9.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6034 SELRPN: 0 atoms have been selected out of 6034 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.02269 -0.08300 -0.01727 ang. mom. [amu A/ps] : -44468.47179 114040.69229-200213.82879 kin. ener. [Kcal/mol] : 2.77688 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15112 exclusions, 5043 interactions(1-4) and 10069 GB exclusions NBONDS: found 777857 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1029.635 E(kin)=9025.602 temperature=501.811 | | Etotal =-10055.237 grad(E)=44.918 E(BOND)=4636.411 E(ANGL)=2727.931 | | E(DIHE)=3090.857 E(IMPR)=267.464 E(VDW )=646.354 E(ELEC)=-21535.928 | | E(HARM)=0.000 E(CDIH)=13.597 E(NCS )=0.000 E(NOE )=98.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2335.568 E(kin)=8991.558 temperature=499.918 | | Etotal =-11327.126 grad(E)=39.416 E(BOND)=3398.158 E(ANGL)=2643.901 | | E(DIHE)=2935.093 E(IMPR)=226.558 E(VDW )=595.207 E(ELEC)=-21244.735 | | E(HARM)=0.000 E(CDIH)=23.489 E(NCS )=0.000 E(NOE )=95.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2113.969 E(kin)=9142.619 temperature=508.317 | | Etotal =-11256.587 grad(E)=39.668 E(BOND)=3497.075 E(ANGL)=2650.296 | | E(DIHE)=2962.770 E(IMPR)=250.660 E(VDW )=638.122 E(ELEC)=-21377.890 | | E(HARM)=0.000 E(CDIH)=24.248 E(NCS )=0.000 E(NOE )=98.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=303.261 E(kin)=271.365 temperature=15.087 | | Etotal =198.163 grad(E)=1.238 E(BOND)=157.764 E(ANGL)=84.254 | | E(DIHE)=41.778 E(IMPR)=8.623 E(VDW )=49.182 E(ELEC)=103.159 | | E(HARM)=0.000 E(CDIH)=7.042 E(NCS )=0.000 E(NOE )=9.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2391.030 E(kin)=9029.242 temperature=502.013 | | Etotal =-11420.271 grad(E)=39.144 E(BOND)=3431.094 E(ANGL)=2622.158 | | E(DIHE)=2899.437 E(IMPR)=215.439 E(VDW )=692.571 E(ELEC)=-21420.335 | | E(HARM)=0.000 E(CDIH)=21.313 E(NCS )=0.000 E(NOE )=118.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2360.433 E(kin)=9000.653 temperature=500.424 | | Etotal =-11361.086 grad(E)=39.293 E(BOND)=3431.022 E(ANGL)=2587.683 | | E(DIHE)=2920.983 E(IMPR)=225.947 E(VDW )=722.948 E(ELEC)=-21379.267 | | E(HARM)=0.000 E(CDIH)=22.757 E(NCS )=0.000 E(NOE )=106.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.119 E(kin)=73.675 temperature=4.096 | | Etotal =75.731 grad(E)=0.325 E(BOND)=56.688 E(ANGL)=44.757 | | E(DIHE)=10.023 E(IMPR)=7.519 E(VDW )=58.631 E(ELEC)=71.572 | | E(HARM)=0.000 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=7.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2237.201 E(kin)=9071.636 temperature=504.370 | | Etotal =-11308.837 grad(E)=39.480 E(BOND)=3464.049 E(ANGL)=2618.989 | | E(DIHE)=2941.876 E(IMPR)=238.304 E(VDW )=680.535 E(ELEC)=-21378.578 | | E(HARM)=0.000 E(CDIH)=23.503 E(NCS )=0.000 E(NOE )=102.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=248.123 E(kin)=211.121 temperature=11.738 | | Etotal =158.845 grad(E)=0.924 E(BOND)=123.054 E(ANGL)=74.371 | | E(DIHE)=36.871 E(IMPR)=14.769 E(VDW )=68.754 E(ELEC)=88.784 | | E(HARM)=0.000 E(CDIH)=6.472 E(NCS )=0.000 E(NOE )=9.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2408.829 E(kin)=8999.045 temperature=500.334 | | Etotal =-11407.874 grad(E)=39.294 E(BOND)=3400.218 E(ANGL)=2641.014 | | E(DIHE)=2902.304 E(IMPR)=247.509 E(VDW )=689.934 E(ELEC)=-21424.799 | | E(HARM)=0.000 E(CDIH)=35.666 E(NCS )=0.000 E(NOE )=100.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2473.633 E(kin)=8995.415 temperature=500.132 | | Etotal =-11469.048 grad(E)=39.109 E(BOND)=3388.765 E(ANGL)=2633.649 | | E(DIHE)=2909.441 E(IMPR)=231.662 E(VDW )=666.929 E(ELEC)=-21431.295 | | E(HARM)=0.000 E(CDIH)=25.066 E(NCS )=0.000 E(NOE )=106.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.700 E(kin)=60.306 temperature=3.353 | | Etotal =63.469 grad(E)=0.196 E(BOND)=49.497 E(ANGL)=38.117 | | E(DIHE)=11.997 E(IMPR)=8.195 E(VDW )=45.171 E(ELEC)=48.463 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=8.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2316.012 E(kin)=9046.229 temperature=502.958 | | Etotal =-11362.240 grad(E)=39.356 E(BOND)=3438.954 E(ANGL)=2623.876 | | E(DIHE)=2931.065 E(IMPR)=236.090 E(VDW )=675.999 E(ELEC)=-21396.151 | | E(HARM)=0.000 E(CDIH)=24.024 E(NCS )=0.000 E(NOE )=103.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=232.248 E(kin)=179.493 temperature=9.980 | | Etotal =154.492 grad(E)=0.783 E(BOND)=110.322 E(ANGL)=64.957 | | E(DIHE)=34.468 E(IMPR)=13.327 E(VDW )=62.231 E(ELEC)=81.581 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=9.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2397.534 E(kin)=9096.125 temperature=505.732 | | Etotal =-11493.659 grad(E)=38.547 E(BOND)=3324.493 E(ANGL)=2631.147 | | E(DIHE)=2911.974 E(IMPR)=233.925 E(VDW )=627.717 E(ELEC)=-21354.521 | | E(HARM)=0.000 E(CDIH)=27.823 E(NCS )=0.000 E(NOE )=103.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2402.104 E(kin)=8992.648 temperature=499.979 | | Etotal =-11394.752 grad(E)=39.070 E(BOND)=3376.843 E(ANGL)=2607.962 | | E(DIHE)=2931.963 E(IMPR)=231.070 E(VDW )=690.837 E(ELEC)=-21362.417 | | E(HARM)=0.000 E(CDIH)=22.291 E(NCS )=0.000 E(NOE )=106.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.736 E(kin)=47.060 temperature=2.616 | | Etotal =47.754 grad(E)=0.219 E(BOND)=54.708 E(ANGL)=27.786 | | E(DIHE)=8.936 E(IMPR)=7.167 E(VDW )=28.459 E(ELEC)=34.474 | | E(HARM)=0.000 E(CDIH)=6.136 E(NCS )=0.000 E(NOE )=9.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2337.535 E(kin)=9032.834 temperature=502.213 | | Etotal =-11370.368 grad(E)=39.285 E(BOND)=3423.426 E(ANGL)=2619.897 | | E(DIHE)=2931.289 E(IMPR)=234.835 E(VDW )=679.709 E(ELEC)=-21387.717 | | E(HARM)=0.000 E(CDIH)=23.590 E(NCS )=0.000 E(NOE )=104.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=204.730 E(kin)=158.919 temperature=8.836 | | Etotal =136.635 grad(E)=0.698 E(BOND)=102.955 E(ANGL)=58.353 | | E(DIHE)=30.186 E(IMPR)=12.279 E(VDW )=56.109 E(ELEC)=74.176 | | E(HARM)=0.000 E(CDIH)=6.251 E(NCS )=0.000 E(NOE )=9.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.02663 0.04285 -0.00988 ang. mom. [amu A/ps] : 14699.69215-128091.26994 187576.58658 kin. ener. [Kcal/mol] : 0.95306 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2783.385 E(kin)=8613.830 temperature=478.917 | | Etotal =-11397.215 grad(E)=37.940 E(BOND)=3256.156 E(ANGL)=2702.358 | | E(DIHE)=2911.974 E(IMPR)=327.495 E(VDW )=627.717 E(ELEC)=-21354.521 | | E(HARM)=0.000 E(CDIH)=27.823 E(NCS )=0.000 E(NOE )=103.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3196.378 E(kin)=8563.819 temperature=476.136 | | Etotal =-11760.197 grad(E)=36.302 E(BOND)=2979.069 E(ANGL)=2486.513 | | E(DIHE)=2900.869 E(IMPR)=266.914 E(VDW )=625.693 E(ELEC)=-21138.129 | | E(HARM)=0.000 E(CDIH)=15.594 E(NCS )=0.000 E(NOE )=103.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3178.274 E(kin)=8590.043 temperature=477.594 | | Etotal =-11768.317 grad(E)=36.090 E(BOND)=3010.474 E(ANGL)=2439.658 | | E(DIHE)=2906.972 E(IMPR)=271.571 E(VDW )=651.618 E(ELEC)=-21167.527 | | E(HARM)=0.000 E(CDIH)=19.384 E(NCS )=0.000 E(NOE )=99.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.170 E(kin)=110.626 temperature=6.151 | | Etotal =70.888 grad(E)=0.455 E(BOND)=48.343 E(ANGL)=69.045 | | E(DIHE)=11.407 E(IMPR)=19.508 E(VDW )=27.052 E(ELEC)=81.352 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=8.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3208.076 E(kin)=8566.889 temperature=476.307 | | Etotal =-11774.965 grad(E)=35.965 E(BOND)=2945.347 E(ANGL)=2433.141 | | E(DIHE)=2902.262 E(IMPR)=270.499 E(VDW )=592.202 E(ELEC)=-21042.427 | | E(HARM)=0.000 E(CDIH)=20.301 E(NCS )=0.000 E(NOE )=103.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3251.397 E(kin)=8544.876 temperature=475.083 | | Etotal =-11796.273 grad(E)=36.008 E(BOND)=2992.957 E(ANGL)=2412.252 | | E(DIHE)=2910.364 E(IMPR)=266.512 E(VDW )=571.962 E(ELEC)=-21071.644 | | E(HARM)=0.000 E(CDIH)=18.673 E(NCS )=0.000 E(NOE )=102.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.048 E(kin)=49.162 temperature=2.733 | | Etotal =53.070 grad(E)=0.306 E(BOND)=45.993 E(ANGL)=39.795 | | E(DIHE)=10.160 E(IMPR)=6.264 E(VDW )=30.781 E(ELEC)=39.915 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=10.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3214.835 E(kin)=8567.459 temperature=476.339 | | Etotal =-11782.295 grad(E)=36.049 E(BOND)=3001.715 E(ANGL)=2425.955 | | E(DIHE)=2908.668 E(IMPR)=269.041 E(VDW )=611.790 E(ELEC)=-21119.586 | | E(HARM)=0.000 E(CDIH)=19.028 E(NCS )=0.000 E(NOE )=101.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=83.833 E(kin)=88.530 temperature=4.922 | | Etotal =64.157 grad(E)=0.390 E(BOND)=47.989 E(ANGL)=57.993 | | E(DIHE)=10.934 E(IMPR)=14.707 E(VDW )=49.254 E(ELEC)=80.025 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=9.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3201.632 E(kin)=8518.052 temperature=473.592 | | Etotal =-11719.684 grad(E)=36.091 E(BOND)=3060.033 E(ANGL)=2397.886 | | E(DIHE)=2904.576 E(IMPR)=249.478 E(VDW )=570.285 E(ELEC)=-21023.520 | | E(HARM)=0.000 E(CDIH)=12.649 E(NCS )=0.000 E(NOE )=108.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3189.383 E(kin)=8541.844 temperature=474.915 | | Etotal =-11731.227 grad(E)=36.043 E(BOND)=3000.631 E(ANGL)=2401.349 | | E(DIHE)=2908.249 E(IMPR)=272.047 E(VDW )=573.666 E(ELEC)=-21011.636 | | E(HARM)=0.000 E(CDIH)=19.078 E(NCS )=0.000 E(NOE )=105.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.442 E(kin)=26.643 temperature=1.481 | | Etotal =27.312 grad(E)=0.110 E(BOND)=33.616 E(ANGL)=33.508 | | E(DIHE)=12.016 E(IMPR)=9.145 E(VDW )=28.153 E(ELEC)=39.146 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=3.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3206.351 E(kin)=8558.921 temperature=475.864 | | Etotal =-11765.272 grad(E)=36.047 E(BOND)=3001.354 E(ANGL)=2417.753 | | E(DIHE)=2908.528 E(IMPR)=270.043 E(VDW )=599.082 E(ELEC)=-21083.603 | | E(HARM)=0.000 E(CDIH)=19.045 E(NCS )=0.000 E(NOE )=102.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=69.925 E(kin)=74.883 temperature=4.163 | | Etotal =59.769 grad(E)=0.325 E(BOND)=43.729 E(ANGL)=52.450 | | E(DIHE)=11.308 E(IMPR)=13.194 E(VDW )=46.952 E(ELEC)=85.847 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=8.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3230.021 E(kin)=8458.846 temperature=470.300 | | Etotal =-11688.867 grad(E)=36.118 E(BOND)=3058.869 E(ANGL)=2422.296 | | E(DIHE)=2945.372 E(IMPR)=246.591 E(VDW )=602.238 E(ELEC)=-21077.162 | | E(HARM)=0.000 E(CDIH)=15.868 E(NCS )=0.000 E(NOE )=97.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3255.254 E(kin)=8544.810 temperature=475.079 | | Etotal =-11800.065 grad(E)=35.915 E(BOND)=2982.960 E(ANGL)=2455.216 | | E(DIHE)=2919.445 E(IMPR)=260.574 E(VDW )=577.369 E(ELEC)=-21115.798 | | E(HARM)=0.000 E(CDIH)=19.417 E(NCS )=0.000 E(NOE )=100.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.660 E(kin)=53.238 temperature=2.960 | | Etotal =59.353 grad(E)=0.230 E(BOND)=41.217 E(ANGL)=39.115 | | E(DIHE)=13.194 E(IMPR)=11.119 E(VDW )=39.689 E(ELEC)=44.441 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=7.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3218.577 E(kin)=8555.393 temperature=475.668 | | Etotal =-11773.970 grad(E)=36.014 E(BOND)=2996.756 E(ANGL)=2427.119 | | E(DIHE)=2911.258 E(IMPR)=267.676 E(VDW )=593.654 E(ELEC)=-21091.651 | | E(HARM)=0.000 E(CDIH)=19.138 E(NCS )=0.000 E(NOE )=102.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=66.452 E(kin)=70.367 temperature=3.912 | | Etotal =61.538 grad(E)=0.309 E(BOND)=43.844 E(ANGL)=52.047 | | E(DIHE)=12.719 E(IMPR)=13.352 E(VDW )=46.212 E(ELEC)=78.838 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=8.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : -0.01290 -0.03315 0.00338 ang. mom. [amu A/ps] :-235479.67337-182882.11776-203769.19324 kin. ener. [Kcal/mol] : 0.46025 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3443.949 E(kin)=8137.667 temperature=452.443 | | Etotal =-11581.616 grad(E)=35.666 E(BOND)=3002.454 E(ANGL)=2487.325 | | E(DIHE)=2945.372 E(IMPR)=345.227 E(VDW )=602.238 E(ELEC)=-21077.162 | | E(HARM)=0.000 E(CDIH)=15.868 E(NCS )=0.000 E(NOE )=97.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4015.838 E(kin)=8082.633 temperature=449.383 | | Etotal =-12098.471 grad(E)=34.311 E(BOND)=2727.596 E(ANGL)=2323.109 | | E(DIHE)=2893.037 E(IMPR)=291.489 E(VDW )=576.673 E(ELEC)=-21039.243 | | E(HARM)=0.000 E(CDIH)=18.118 E(NCS )=0.000 E(NOE )=110.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3880.643 E(kin)=8161.059 temperature=453.743 | | Etotal =-12041.702 grad(E)=34.322 E(BOND)=2763.321 E(ANGL)=2302.514 | | E(DIHE)=2917.504 E(IMPR)=307.607 E(VDW )=581.841 E(ELEC)=-21031.147 | | E(HARM)=0.000 E(CDIH)=18.837 E(NCS )=0.000 E(NOE )=97.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.076 E(kin)=87.912 temperature=4.888 | | Etotal =108.722 grad(E)=0.340 E(BOND)=55.324 E(ANGL)=57.896 | | E(DIHE)=14.752 E(IMPR)=13.200 E(VDW )=22.678 E(ELEC)=52.379 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=8.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4056.440 E(kin)=8065.253 temperature=448.417 | | Etotal =-12121.693 grad(E)=34.384 E(BOND)=2795.056 E(ANGL)=2219.345 | | E(DIHE)=2916.897 E(IMPR)=330.904 E(VDW )=607.532 E(ELEC)=-21127.273 | | E(HARM)=0.000 E(CDIH)=23.301 E(NCS )=0.000 E(NOE )=112.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4046.943 E(kin)=8098.604 temperature=450.271 | | Etotal =-12145.547 grad(E)=34.140 E(BOND)=2745.381 E(ANGL)=2289.864 | | E(DIHE)=2901.943 E(IMPR)=314.000 E(VDW )=559.764 E(ELEC)=-21082.016 | | E(HARM)=0.000 E(CDIH)=18.608 E(NCS )=0.000 E(NOE )=106.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.690 E(kin)=41.465 temperature=2.305 | | Etotal =42.864 grad(E)=0.180 E(BOND)=52.652 E(ANGL)=36.591 | | E(DIHE)=11.733 E(IMPR)=14.943 E(VDW )=23.987 E(ELEC)=41.201 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=9.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3963.793 E(kin)=8129.831 temperature=452.007 | | Etotal =-12093.624 grad(E)=34.231 E(BOND)=2754.351 E(ANGL)=2296.189 | | E(DIHE)=2909.724 E(IMPR)=310.804 E(VDW )=570.802 E(ELEC)=-21056.581 | | E(HARM)=0.000 E(CDIH)=18.722 E(NCS )=0.000 E(NOE )=102.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.643 E(kin)=75.492 temperature=4.197 | | Etotal =97.595 grad(E)=0.287 E(BOND)=54.744 E(ANGL)=48.841 | | E(DIHE)=15.433 E(IMPR)=14.457 E(VDW )=25.820 E(ELEC)=53.549 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=9.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4075.500 E(kin)=8215.571 temperature=456.774 | | Etotal =-12291.070 grad(E)=33.677 E(BOND)=2707.496 E(ANGL)=2235.070 | | E(DIHE)=2885.878 E(IMPR)=290.068 E(VDW )=654.914 E(ELEC)=-21204.922 | | E(HARM)=0.000 E(CDIH)=27.490 E(NCS )=0.000 E(NOE )=112.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4075.030 E(kin)=8098.309 temperature=450.255 | | Etotal =-12173.339 grad(E)=34.155 E(BOND)=2743.618 E(ANGL)=2283.249 | | E(DIHE)=2900.433 E(IMPR)=290.457 E(VDW )=625.672 E(ELEC)=-21139.137 | | E(HARM)=0.000 E(CDIH)=21.677 E(NCS )=0.000 E(NOE )=100.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.726 E(kin)=40.231 temperature=2.237 | | Etotal =43.772 grad(E)=0.150 E(BOND)=44.159 E(ANGL)=39.487 | | E(DIHE)=11.421 E(IMPR)=9.067 E(VDW )=13.434 E(ELEC)=34.302 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=10.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4000.872 E(kin)=8119.324 temperature=451.423 | | Etotal =-12120.196 grad(E)=34.206 E(BOND)=2750.773 E(ANGL)=2291.876 | | E(DIHE)=2906.627 E(IMPR)=304.022 E(VDW )=589.092 E(ELEC)=-21084.100 | | E(HARM)=0.000 E(CDIH)=19.707 E(NCS )=0.000 E(NOE )=101.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.045 E(kin)=67.526 temperature=3.754 | | Etotal =91.655 grad(E)=0.252 E(BOND)=51.707 E(ANGL)=46.338 | | E(DIHE)=14.881 E(IMPR)=16.085 E(VDW )=34.259 E(ELEC)=61.793 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=9.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4180.277 E(kin)=8036.373 temperature=446.811 | | Etotal =-12216.651 grad(E)=34.292 E(BOND)=2808.774 E(ANGL)=2236.704 | | E(DIHE)=2920.609 E(IMPR)=258.946 E(VDW )=636.001 E(ELEC)=-21194.190 | | E(HARM)=0.000 E(CDIH)=12.362 E(NCS )=0.000 E(NOE )=104.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4113.266 E(kin)=8104.112 temperature=450.577 | | Etotal =-12217.378 grad(E)=34.042 E(BOND)=2741.687 E(ANGL)=2266.889 | | E(DIHE)=2900.916 E(IMPR)=284.793 E(VDW )=585.067 E(ELEC)=-21124.524 | | E(HARM)=0.000 E(CDIH)=16.217 E(NCS )=0.000 E(NOE )=111.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.973 E(kin)=33.570 temperature=1.866 | | Etotal =45.689 grad(E)=0.171 E(BOND)=48.645 E(ANGL)=34.926 | | E(DIHE)=13.142 E(IMPR)=11.676 E(VDW )=40.884 E(ELEC)=52.331 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=9.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4028.970 E(kin)=8115.521 temperature=451.212 | | Etotal =-12144.491 grad(E)=34.165 E(BOND)=2748.502 E(ANGL)=2285.629 | | E(DIHE)=2905.199 E(IMPR)=299.214 E(VDW )=588.086 E(ELEC)=-21094.206 | | E(HARM)=0.000 E(CDIH)=18.835 E(NCS )=0.000 E(NOE )=104.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.007 E(kin)=61.196 temperature=3.402 | | Etotal =92.699 grad(E)=0.245 E(BOND)=51.110 E(ANGL)=45.083 | | E(DIHE)=14.676 E(IMPR)=17.247 E(VDW )=36.071 E(ELEC)=62.087 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=10.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : -0.03062 0.01722 0.05245 ang. mom. [amu A/ps] : -72096.81520 -30527.36730-216027.99333 kin. ener. [Kcal/mol] : 1.43681 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4509.767 E(kin)=7595.059 temperature=422.275 | | Etotal =-12104.826 grad(E)=33.958 E(BOND)=2759.537 E(ANGL)=2294.188 | | E(DIHE)=2920.609 E(IMPR)=362.525 E(VDW )=636.001 E(ELEC)=-21194.190 | | E(HARM)=0.000 E(CDIH)=12.362 E(NCS )=0.000 E(NOE )=104.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4958.631 E(kin)=7673.442 temperature=426.633 | | Etotal =-12632.073 grad(E)=32.799 E(BOND)=2620.076 E(ANGL)=2105.201 | | E(DIHE)=2900.179 E(IMPR)=305.629 E(VDW )=565.869 E(ELEC)=-21249.588 | | E(HARM)=0.000 E(CDIH)=11.863 E(NCS )=0.000 E(NOE )=108.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4796.069 E(kin)=7699.928 temperature=428.105 | | Etotal =-12495.997 grad(E)=32.983 E(BOND)=2626.922 E(ANGL)=2150.461 | | E(DIHE)=2902.452 E(IMPR)=303.676 E(VDW )=580.138 E(ELEC)=-21176.289 | | E(HARM)=0.000 E(CDIH)=14.142 E(NCS )=0.000 E(NOE )=102.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.026 E(kin)=51.285 temperature=2.851 | | Etotal =119.126 grad(E)=0.310 E(BOND)=49.465 E(ANGL)=42.889 | | E(DIHE)=7.468 E(IMPR)=13.673 E(VDW )=24.919 E(ELEC)=68.453 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=5.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4929.036 E(kin)=7601.556 temperature=422.636 | | Etotal =-12530.592 grad(E)=32.846 E(BOND)=2626.615 E(ANGL)=2118.982 | | E(DIHE)=2913.039 E(IMPR)=337.996 E(VDW )=612.912 E(ELEC)=-21274.000 | | E(HARM)=0.000 E(CDIH)=18.594 E(NCS )=0.000 E(NOE )=115.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5001.603 E(kin)=7637.750 temperature=424.648 | | Etotal =-12639.352 grad(E)=32.777 E(BOND)=2604.753 E(ANGL)=2100.076 | | E(DIHE)=2907.015 E(IMPR)=315.925 E(VDW )=590.365 E(ELEC)=-21275.424 | | E(HARM)=0.000 E(CDIH)=17.375 E(NCS )=0.000 E(NOE )=100.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.018 E(kin)=53.435 temperature=2.971 | | Etotal =67.400 grad(E)=0.192 E(BOND)=42.110 E(ANGL)=32.127 | | E(DIHE)=14.082 E(IMPR)=10.551 E(VDW )=26.748 E(ELEC)=29.351 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=9.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4898.836 E(kin)=7668.839 temperature=426.377 | | Etotal =-12567.675 grad(E)=32.880 E(BOND)=2615.837 E(ANGL)=2125.269 | | E(DIHE)=2904.734 E(IMPR)=309.801 E(VDW )=585.252 E(ELEC)=-21225.856 | | E(HARM)=0.000 E(CDIH)=15.759 E(NCS )=0.000 E(NOE )=101.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.387 E(kin)=60.904 temperature=3.386 | | Etotal =120.435 grad(E)=0.278 E(BOND)=47.254 E(ANGL)=45.503 | | E(DIHE)=11.500 E(IMPR)=13.662 E(VDW )=26.351 E(ELEC)=72.323 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=7.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4949.520 E(kin)=7700.205 temperature=428.121 | | Etotal =-12649.726 grad(E)=32.715 E(BOND)=2610.899 E(ANGL)=2140.216 | | E(DIHE)=2906.326 E(IMPR)=320.002 E(VDW )=640.317 E(ELEC)=-21380.585 | | E(HARM)=0.000 E(CDIH)=11.940 E(NCS )=0.000 E(NOE )=101.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4901.792 E(kin)=7650.025 temperature=425.331 | | Etotal =-12551.816 grad(E)=32.900 E(BOND)=2611.250 E(ANGL)=2138.485 | | E(DIHE)=2909.751 E(IMPR)=317.321 E(VDW )=559.085 E(ELEC)=-21204.405 | | E(HARM)=0.000 E(CDIH)=17.788 E(NCS )=0.000 E(NOE )=98.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.412 E(kin)=35.011 temperature=1.947 | | Etotal =45.128 grad(E)=0.164 E(BOND)=43.271 E(ANGL)=31.737 | | E(DIHE)=12.550 E(IMPR)=9.665 E(VDW )=51.088 E(ELEC)=67.689 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=6.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4899.821 E(kin)=7662.567 temperature=426.028 | | Etotal =-12562.389 grad(E)=32.886 E(BOND)=2614.308 E(ANGL)=2129.674 | | E(DIHE)=2906.406 E(IMPR)=312.307 E(VDW )=576.530 E(ELEC)=-21218.706 | | E(HARM)=0.000 E(CDIH)=16.435 E(NCS )=0.000 E(NOE )=100.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=118.672 E(kin)=54.407 temperature=3.025 | | Etotal =102.002 grad(E)=0.246 E(BOND)=46.015 E(ANGL)=41.891 | | E(DIHE)=12.094 E(IMPR)=12.967 E(VDW )=38.537 E(ELEC)=71.530 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=7.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5158.099 E(kin)=7706.894 temperature=428.492 | | Etotal =-12864.993 grad(E)=32.069 E(BOND)=2546.576 E(ANGL)=2069.440 | | E(DIHE)=2927.045 E(IMPR)=320.880 E(VDW )=687.422 E(ELEC)=-21526.411 | | E(HARM)=0.000 E(CDIH)=19.194 E(NCS )=0.000 E(NOE )=90.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5063.993 E(kin)=7669.090 temperature=426.391 | | Etotal =-12733.083 grad(E)=32.630 E(BOND)=2585.506 E(ANGL)=2128.328 | | E(DIHE)=2923.780 E(IMPR)=308.553 E(VDW )=611.317 E(ELEC)=-21404.436 | | E(HARM)=0.000 E(CDIH)=17.718 E(NCS )=0.000 E(NOE )=96.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.356 E(kin)=41.534 temperature=2.309 | | Etotal =70.279 grad(E)=0.254 E(BOND)=41.414 E(ANGL)=35.781 | | E(DIHE)=10.489 E(IMPR)=12.690 E(VDW )=28.769 E(ELEC)=54.667 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=8.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4940.864 E(kin)=7664.198 temperature=426.119 | | Etotal =-12605.062 grad(E)=32.822 E(BOND)=2607.107 E(ANGL)=2129.338 | | E(DIHE)=2910.750 E(IMPR)=311.369 E(VDW )=585.227 E(ELEC)=-21265.139 | | E(HARM)=0.000 E(CDIH)=16.756 E(NCS )=0.000 E(NOE )=99.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.440 E(kin)=51.569 temperature=2.867 | | Etotal =120.421 grad(E)=0.272 E(BOND)=46.609 E(ANGL)=40.455 | | E(DIHE)=13.921 E(IMPR)=13.000 E(VDW )=39.340 E(ELEC)=105.131 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=8.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.01815 0.03731 -0.01160 ang. mom. [amu A/ps] : 5830.86018 -23342.79161 67320.30438 kin. ener. [Kcal/mol] : 0.66912 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5579.919 E(kin)=7142.903 temperature=397.135 | | Etotal =-12722.822 grad(E)=31.840 E(BOND)=2501.894 E(ANGL)=2127.942 | | E(DIHE)=2927.045 E(IMPR)=449.232 E(VDW )=687.422 E(ELEC)=-21526.411 | | E(HARM)=0.000 E(CDIH)=19.194 E(NCS )=0.000 E(NOE )=90.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6035.213 E(kin)=7129.783 temperature=396.406 | | Etotal =-13164.996 grad(E)=31.521 E(BOND)=2464.406 E(ANGL)=2048.954 | | E(DIHE)=2878.988 E(IMPR)=317.337 E(VDW )=711.864 E(ELEC)=-21701.283 | | E(HARM)=0.000 E(CDIH)=17.733 E(NCS )=0.000 E(NOE )=97.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5833.046 E(kin)=7249.810 temperature=403.079 | | Etotal =-13082.856 grad(E)=31.432 E(BOND)=2443.106 E(ANGL)=2024.923 | | E(DIHE)=2913.497 E(IMPR)=342.880 E(VDW )=706.072 E(ELEC)=-21624.482 | | E(HARM)=0.000 E(CDIH)=16.778 E(NCS )=0.000 E(NOE )=94.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.659 E(kin)=53.094 temperature=2.952 | | Etotal =153.351 grad(E)=0.311 E(BOND)=42.874 E(ANGL)=55.588 | | E(DIHE)=14.805 E(IMPR)=32.736 E(VDW )=22.334 E(ELEC)=55.635 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=8.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6097.817 E(kin)=7108.325 temperature=395.213 | | Etotal =-13206.141 grad(E)=31.544 E(BOND)=2439.651 E(ANGL)=2044.549 | | E(DIHE)=2895.361 E(IMPR)=318.430 E(VDW )=833.330 E(ELEC)=-21858.637 | | E(HARM)=0.000 E(CDIH)=14.938 E(NCS )=0.000 E(NOE )=106.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6079.991 E(kin)=7201.445 temperature=400.390 | | Etotal =-13281.436 grad(E)=31.208 E(BOND)=2415.796 E(ANGL)=1973.294 | | E(DIHE)=2893.045 E(IMPR)=313.323 E(VDW )=743.777 E(ELEC)=-21735.266 | | E(HARM)=0.000 E(CDIH)=14.888 E(NCS )=0.000 E(NOE )=99.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.065 E(kin)=51.986 temperature=2.890 | | Etotal =69.360 grad(E)=0.194 E(BOND)=49.851 E(ANGL)=59.803 | | E(DIHE)=14.129 E(IMPR)=7.487 E(VDW )=32.787 E(ELEC)=57.316 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=7.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5956.518 E(kin)=7225.628 temperature=401.735 | | Etotal =-13182.146 grad(E)=31.320 E(BOND)=2429.451 E(ANGL)=1999.109 | | E(DIHE)=2903.271 E(IMPR)=328.101 E(VDW )=724.924 E(ELEC)=-21679.874 | | E(HARM)=0.000 E(CDIH)=15.833 E(NCS )=0.000 E(NOE )=97.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.776 E(kin)=57.841 temperature=3.216 | | Etotal =154.991 grad(E)=0.283 E(BOND)=48.457 E(ANGL)=63.242 | | E(DIHE)=17.719 E(IMPR)=27.969 E(VDW )=33.798 E(ELEC)=79.111 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=8.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6044.208 E(kin)=7159.696 temperature=398.069 | | Etotal =-13203.904 grad(E)=31.523 E(BOND)=2382.655 E(ANGL)=2009.228 | | E(DIHE)=2902.920 E(IMPR)=344.663 E(VDW )=524.787 E(ELEC)=-21483.864 | | E(HARM)=0.000 E(CDIH)=14.026 E(NCS )=0.000 E(NOE )=101.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6099.568 E(kin)=7189.001 temperature=399.698 | | Etotal =-13288.569 grad(E)=31.185 E(BOND)=2406.853 E(ANGL)=1983.092 | | E(DIHE)=2894.475 E(IMPR)=321.834 E(VDW )=675.612 E(ELEC)=-21686.750 | | E(HARM)=0.000 E(CDIH)=12.860 E(NCS )=0.000 E(NOE )=103.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.214 E(kin)=36.494 temperature=2.029 | | Etotal =42.427 grad(E)=0.182 E(BOND)=43.022 E(ANGL)=39.985 | | E(DIHE)=10.399 E(IMPR)=11.710 E(VDW )=91.460 E(ELEC)=109.085 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=8.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6004.202 E(kin)=7213.419 temperature=401.056 | | Etotal =-13217.620 grad(E)=31.275 E(BOND)=2421.918 E(ANGL)=1993.770 | | E(DIHE)=2900.339 E(IMPR)=326.012 E(VDW )=708.487 E(ELEC)=-21682.166 | | E(HARM)=0.000 E(CDIH)=14.842 E(NCS )=0.000 E(NOE )=99.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.872 E(kin)=54.520 temperature=3.031 | | Etotal =138.317 grad(E)=0.262 E(BOND)=47.915 E(ANGL)=57.064 | | E(DIHE)=16.204 E(IMPR)=23.999 E(VDW )=63.955 E(ELEC)=90.274 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=8.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5998.808 E(kin)=7271.625 temperature=404.292 | | Etotal =-13270.433 grad(E)=31.054 E(BOND)=2378.950 E(ANGL)=1977.425 | | E(DIHE)=2892.303 E(IMPR)=323.867 E(VDW )=688.728 E(ELEC)=-21629.816 | | E(HARM)=0.000 E(CDIH)=14.929 E(NCS )=0.000 E(NOE )=83.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6007.320 E(kin)=7192.000 temperature=399.865 | | Etotal =-13199.320 grad(E)=31.250 E(BOND)=2407.101 E(ANGL)=1983.572 | | E(DIHE)=2893.154 E(IMPR)=326.298 E(VDW )=618.302 E(ELEC)=-21539.892 | | E(HARM)=0.000 E(CDIH)=15.865 E(NCS )=0.000 E(NOE )=96.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.736 E(kin)=48.659 temperature=2.705 | | Etotal =50.306 grad(E)=0.299 E(BOND)=44.456 E(ANGL)=35.647 | | E(DIHE)=9.784 E(IMPR)=11.878 E(VDW )=65.333 E(ELEC)=67.480 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=9.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6004.981 E(kin)=7208.064 temperature=400.758 | | Etotal =-13213.045 grad(E)=31.269 E(BOND)=2418.214 E(ANGL)=1991.220 | | E(DIHE)=2898.543 E(IMPR)=326.084 E(VDW )=685.941 E(ELEC)=-21646.597 | | E(HARM)=0.000 E(CDIH)=15.098 E(NCS )=0.000 E(NOE )=98.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.356 E(kin)=53.919 temperature=2.998 | | Etotal =122.655 grad(E)=0.272 E(BOND)=47.509 E(ANGL)=52.720 | | E(DIHE)=15.183 E(IMPR)=21.616 E(VDW )=75.231 E(ELEC)=105.099 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=9.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.02919 0.00486 0.03334 ang. mom. [amu A/ps] :-188377.41702-135442.13255 -55226.13138 kin. ener. [Kcal/mol] : 0.71630 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6372.110 E(kin)=6752.177 temperature=375.412 | | Etotal =-13124.286 grad(E)=30.913 E(BOND)=2339.158 E(ANGL)=2033.817 | | E(DIHE)=2892.303 E(IMPR)=453.415 E(VDW )=688.728 E(ELEC)=-21629.816 | | E(HARM)=0.000 E(CDIH)=14.929 E(NCS )=0.000 E(NOE )=83.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6812.939 E(kin)=6721.899 temperature=373.728 | | Etotal =-13534.838 grad(E)=30.645 E(BOND)=2371.703 E(ANGL)=1836.050 | | E(DIHE)=2894.271 E(IMPR)=337.148 E(VDW )=591.186 E(ELEC)=-21683.590 | | E(HARM)=0.000 E(CDIH)=15.885 E(NCS )=0.000 E(NOE )=102.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6622.721 E(kin)=6798.726 temperature=378.000 | | Etotal =-13421.447 grad(E)=30.585 E(BOND)=2336.184 E(ANGL)=1916.319 | | E(DIHE)=2880.811 E(IMPR)=361.663 E(VDW )=615.936 E(ELEC)=-21648.232 | | E(HARM)=0.000 E(CDIH)=14.697 E(NCS )=0.000 E(NOE )=101.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.709 E(kin)=52.198 temperature=2.902 | | Etotal =134.824 grad(E)=0.233 E(BOND)=47.636 E(ANGL)=39.718 | | E(DIHE)=8.817 E(IMPR)=22.855 E(VDW )=51.166 E(ELEC)=27.748 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=11.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6878.330 E(kin)=6697.228 temperature=372.356 | | Etotal =-13575.558 grad(E)=30.391 E(BOND)=2327.368 E(ANGL)=1863.529 | | E(DIHE)=2887.807 E(IMPR)=352.595 E(VDW )=705.443 E(ELEC)=-21818.791 | | E(HARM)=0.000 E(CDIH)=15.559 E(NCS )=0.000 E(NOE )=90.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6852.279 E(kin)=6751.698 temperature=375.385 | | Etotal =-13603.978 grad(E)=30.336 E(BOND)=2306.243 E(ANGL)=1879.312 | | E(DIHE)=2897.071 E(IMPR)=331.041 E(VDW )=668.886 E(ELEC)=-21800.043 | | E(HARM)=0.000 E(CDIH)=11.994 E(NCS )=0.000 E(NOE )=101.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.023 E(kin)=33.720 temperature=1.875 | | Etotal =37.846 grad(E)=0.153 E(BOND)=34.535 E(ANGL)=24.734 | | E(DIHE)=9.920 E(IMPR)=11.111 E(VDW )=24.978 E(ELEC)=40.654 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=9.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6737.500 E(kin)=6775.212 temperature=376.692 | | Etotal =-13512.712 grad(E)=30.460 E(BOND)=2321.213 E(ANGL)=1897.815 | | E(DIHE)=2888.941 E(IMPR)=346.352 E(VDW )=642.411 E(ELEC)=-21724.138 | | E(HARM)=0.000 E(CDIH)=13.346 E(NCS )=0.000 E(NOE )=101.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.309 E(kin)=49.837 temperature=2.771 | | Etotal =134.664 grad(E)=0.233 E(BOND)=44.216 E(ANGL)=37.908 | | E(DIHE)=12.417 E(IMPR)=23.608 E(VDW )=48.185 E(ELEC)=83.505 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=10.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7022.789 E(kin)=6820.366 temperature=379.203 | | Etotal =-13843.155 grad(E)=30.084 E(BOND)=2263.195 E(ANGL)=1835.882 | | E(DIHE)=2906.896 E(IMPR)=308.239 E(VDW )=732.668 E(ELEC)=-22015.979 | | E(HARM)=0.000 E(CDIH)=12.993 E(NCS )=0.000 E(NOE )=112.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6949.472 E(kin)=6765.125 temperature=376.131 | | Etotal =-13714.597 grad(E)=30.257 E(BOND)=2302.068 E(ANGL)=1853.489 | | E(DIHE)=2896.763 E(IMPR)=318.616 E(VDW )=700.924 E(ELEC)=-21901.186 | | E(HARM)=0.000 E(CDIH)=13.378 E(NCS )=0.000 E(NOE )=101.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.887 E(kin)=45.066 temperature=2.506 | | Etotal =78.004 grad(E)=0.174 E(BOND)=29.638 E(ANGL)=26.434 | | E(DIHE)=7.763 E(IMPR)=12.329 E(VDW )=22.894 E(ELEC)=81.434 | | E(HARM)=0.000 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=6.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6808.157 E(kin)=6771.850 temperature=376.505 | | Etotal =-13580.007 grad(E)=30.393 E(BOND)=2314.832 E(ANGL)=1883.040 | | E(DIHE)=2891.548 E(IMPR)=337.107 E(VDW )=661.915 E(ELEC)=-21783.154 | | E(HARM)=0.000 E(CDIH)=13.357 E(NCS )=0.000 E(NOE )=101.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.758 E(kin)=48.533 temperature=2.698 | | Etotal =152.233 grad(E)=0.235 E(BOND)=40.959 E(ANGL)=40.343 | | E(DIHE)=11.682 E(IMPR)=24.355 E(VDW )=49.834 E(ELEC)=117.579 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=9.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6965.114 E(kin)=6703.072 temperature=372.681 | | Etotal =-13668.186 grad(E)=30.397 E(BOND)=2363.489 E(ANGL)=1865.972 | | E(DIHE)=2921.824 E(IMPR)=351.244 E(VDW )=808.880 E(ELEC)=-22087.333 | | E(HARM)=0.000 E(CDIH)=14.905 E(NCS )=0.000 E(NOE )=92.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7039.210 E(kin)=6735.935 temperature=374.509 | | Etotal =-13775.145 grad(E)=30.144 E(BOND)=2301.647 E(ANGL)=1875.776 | | E(DIHE)=2918.302 E(IMPR)=323.372 E(VDW )=802.712 E(ELEC)=-22106.966 | | E(HARM)=0.000 E(CDIH)=13.327 E(NCS )=0.000 E(NOE )=96.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.564 E(kin)=43.203 temperature=2.402 | | Etotal =56.344 grad(E)=0.250 E(BOND)=34.149 E(ANGL)=24.832 | | E(DIHE)=10.161 E(IMPR)=22.648 E(VDW )=27.606 E(ELEC)=56.202 | | E(HARM)=0.000 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=8.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6865.921 E(kin)=6762.871 temperature=376.006 | | Etotal =-13628.792 grad(E)=30.330 E(BOND)=2311.536 E(ANGL)=1881.224 | | E(DIHE)=2898.237 E(IMPR)=333.673 E(VDW )=697.114 E(ELEC)=-21864.107 | | E(HARM)=0.000 E(CDIH)=13.349 E(NCS )=0.000 E(NOE )=100.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.850 E(kin)=49.750 temperature=2.766 | | Etotal =159.106 grad(E)=0.262 E(BOND)=39.779 E(ANGL)=37.212 | | E(DIHE)=16.198 E(IMPR)=24.667 E(VDW )=75.961 E(ELEC)=175.552 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=9.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : -0.01985 0.04589 -0.07243 ang. mom. [amu A/ps] :-115375.94789 -51646.94499 35939.27906 kin. ener. [Kcal/mol] : 2.79257 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7270.916 E(kin)=6241.383 temperature=347.012 | | Etotal =-13512.299 grad(E)=30.324 E(BOND)=2325.234 E(ANGL)=1919.616 | | E(DIHE)=2921.824 E(IMPR)=491.742 E(VDW )=808.880 E(ELEC)=-22087.333 | | E(HARM)=0.000 E(CDIH)=14.905 E(NCS )=0.000 E(NOE )=92.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7886.122 E(kin)=6246.696 temperature=347.308 | | Etotal =-14132.817 grad(E)=29.221 E(BOND)=2178.728 E(ANGL)=1779.477 | | E(DIHE)=2896.373 E(IMPR)=326.754 E(VDW )=744.981 E(ELEC)=-22173.745 | | E(HARM)=0.000 E(CDIH)=10.666 E(NCS )=0.000 E(NOE )=103.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7651.818 E(kin)=6370.002 temperature=354.163 | | Etotal =-14021.820 grad(E)=29.313 E(BOND)=2201.607 E(ANGL)=1794.392 | | E(DIHE)=2918.274 E(IMPR)=343.952 E(VDW )=773.364 E(ELEC)=-22160.410 | | E(HARM)=0.000 E(CDIH)=12.702 E(NCS )=0.000 E(NOE )=94.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=208.032 E(kin)=57.608 temperature=3.203 | | Etotal =181.262 grad(E)=0.297 E(BOND)=46.864 E(ANGL)=50.280 | | E(DIHE)=15.346 E(IMPR)=44.734 E(VDW )=32.311 E(ELEC)=44.656 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=5.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8000.830 E(kin)=6261.212 temperature=348.115 | | Etotal =-14262.041 grad(E)=29.131 E(BOND)=2218.593 E(ANGL)=1716.307 | | E(DIHE)=2912.571 E(IMPR)=327.483 E(VDW )=784.186 E(ELEC)=-22334.446 | | E(HARM)=0.000 E(CDIH)=9.713 E(NCS )=0.000 E(NOE )=103.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7950.548 E(kin)=6309.324 temperature=350.790 | | Etotal =-14259.872 grad(E)=29.012 E(BOND)=2170.187 E(ANGL)=1741.510 | | E(DIHE)=2899.015 E(IMPR)=324.394 E(VDW )=778.072 E(ELEC)=-22283.161 | | E(HARM)=0.000 E(CDIH)=9.959 E(NCS )=0.000 E(NOE )=100.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.567 E(kin)=39.659 temperature=2.205 | | Etotal =49.386 grad(E)=0.182 E(BOND)=35.247 E(ANGL)=29.091 | | E(DIHE)=9.301 E(IMPR)=6.597 E(VDW )=24.276 E(ELEC)=39.311 | | E(HARM)=0.000 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=4.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7801.183 E(kin)=6339.663 temperature=352.476 | | Etotal =-14140.846 grad(E)=29.163 E(BOND)=2185.897 E(ANGL)=1767.951 | | E(DIHE)=2908.645 E(IMPR)=334.173 E(VDW )=775.718 E(ELEC)=-22221.786 | | E(HARM)=0.000 E(CDIH)=11.330 E(NCS )=0.000 E(NOE )=97.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=211.405 E(kin)=58.019 temperature=3.226 | | Etotal =178.366 grad(E)=0.289 E(BOND)=44.341 E(ANGL)=48.850 | | E(DIHE)=15.929 E(IMPR)=33.436 E(VDW )=28.675 E(ELEC)=74.409 | | E(HARM)=0.000 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=5.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8002.653 E(kin)=6280.486 temperature=349.186 | | Etotal =-14283.138 grad(E)=28.969 E(BOND)=2208.248 E(ANGL)=1719.004 | | E(DIHE)=2905.909 E(IMPR)=311.592 E(VDW )=841.705 E(ELEC)=-22370.579 | | E(HARM)=0.000 E(CDIH)=8.059 E(NCS )=0.000 E(NOE )=92.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7999.372 E(kin)=6295.520 temperature=350.022 | | Etotal =-14294.892 grad(E)=28.974 E(BOND)=2174.861 E(ANGL)=1731.806 | | E(DIHE)=2913.028 E(IMPR)=310.121 E(VDW )=764.353 E(ELEC)=-22300.660 | | E(HARM)=0.000 E(CDIH)=10.638 E(NCS )=0.000 E(NOE )=100.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.004 E(kin)=38.918 temperature=2.164 | | Etotal =40.931 grad(E)=0.220 E(BOND)=35.992 E(ANGL)=27.275 | | E(DIHE)=8.467 E(IMPR)=14.269 E(VDW )=30.485 E(ELEC)=39.401 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=5.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7867.246 E(kin)=6324.949 temperature=351.658 | | Etotal =-14192.195 grad(E)=29.100 E(BOND)=2182.219 E(ANGL)=1755.903 | | E(DIHE)=2910.106 E(IMPR)=326.156 E(VDW )=771.930 E(ELEC)=-22248.077 | | E(HARM)=0.000 E(CDIH)=11.100 E(NCS )=0.000 E(NOE )=98.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=196.549 E(kin)=56.409 temperature=3.136 | | Etotal =164.443 grad(E)=0.282 E(BOND)=42.067 E(ANGL)=46.143 | | E(DIHE)=14.047 E(IMPR)=30.688 E(VDW )=29.776 E(ELEC)=74.773 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=6.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8090.526 E(kin)=6320.891 temperature=351.433 | | Etotal =-14411.418 grad(E)=28.535 E(BOND)=2178.566 E(ANGL)=1686.895 | | E(DIHE)=2929.234 E(IMPR)=329.763 E(VDW )=923.846 E(ELEC)=-22571.037 | | E(HARM)=0.000 E(CDIH)=14.962 E(NCS )=0.000 E(NOE )=96.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8020.302 E(kin)=6305.876 temperature=350.598 | | Etotal =-14326.177 grad(E)=28.983 E(BOND)=2171.777 E(ANGL)=1745.579 | | E(DIHE)=2906.788 E(IMPR)=311.594 E(VDW )=884.855 E(ELEC)=-22456.364 | | E(HARM)=0.000 E(CDIH)=12.705 E(NCS )=0.000 E(NOE )=96.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.608 E(kin)=47.493 temperature=2.641 | | Etotal =59.555 grad(E)=0.303 E(BOND)=31.573 E(ANGL)=33.944 | | E(DIHE)=10.119 E(IMPR)=14.955 E(VDW )=31.244 E(ELEC)=66.238 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=8.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7905.510 E(kin)=6320.181 temperature=351.393 | | Etotal =-14225.691 grad(E)=29.071 E(BOND)=2179.608 E(ANGL)=1753.322 | | E(DIHE)=2909.276 E(IMPR)=322.515 E(VDW )=800.161 E(ELEC)=-22300.149 | | E(HARM)=0.000 E(CDIH)=11.501 E(NCS )=0.000 E(NOE )=98.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.390 E(kin)=54.942 temperature=3.055 | | Etotal =156.633 grad(E)=0.292 E(BOND)=39.961 E(ANGL)=43.645 | | E(DIHE)=13.253 E(IMPR)=28.319 E(VDW )=57.446 E(ELEC)=115.864 | | E(HARM)=0.000 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=6.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.03469 -0.02341 -0.05771 ang. mom. [amu A/ps] :-530271.60034-248018.03064-406181.16030 kin. ener. [Kcal/mol] : 1.83216 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8356.704 E(kin)=5907.487 temperature=328.448 | | Etotal =-14264.190 grad(E)=28.570 E(BOND)=2145.959 E(ANGL)=1734.825 | | E(DIHE)=2929.234 E(IMPR)=461.668 E(VDW )=923.846 E(ELEC)=-22571.037 | | E(HARM)=0.000 E(CDIH)=14.962 E(NCS )=0.000 E(NOE )=96.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8936.960 E(kin)=5791.240 temperature=321.985 | | Etotal =-14728.200 grad(E)=28.132 E(BOND)=2155.594 E(ANGL)=1639.169 | | E(DIHE)=2904.108 E(IMPR)=306.184 E(VDW )=915.878 E(ELEC)=-22749.489 | | E(HARM)=0.000 E(CDIH)=8.152 E(NCS )=0.000 E(NOE )=92.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8737.862 E(kin)=5914.880 temperature=328.859 | | Etotal =-14652.742 grad(E)=28.071 E(BOND)=2113.309 E(ANGL)=1674.258 | | E(DIHE)=2910.995 E(IMPR)=319.989 E(VDW )=890.270 E(ELEC)=-22667.209 | | E(HARM)=0.000 E(CDIH)=10.933 E(NCS )=0.000 E(NOE )=94.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=186.212 E(kin)=51.598 temperature=2.869 | | Etotal =151.145 grad(E)=0.272 E(BOND)=43.446 E(ANGL)=39.019 | | E(DIHE)=7.588 E(IMPR)=38.554 E(VDW )=21.603 E(ELEC)=67.096 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=7.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9017.454 E(kin)=5880.528 temperature=326.949 | | Etotal =-14897.982 grad(E)=27.489 E(BOND)=2069.699 E(ANGL)=1600.230 | | E(DIHE)=2913.164 E(IMPR)=285.318 E(VDW )=936.973 E(ELEC)=-22819.189 | | E(HARM)=0.000 E(CDIH)=11.095 E(NCS )=0.000 E(NOE )=104.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8972.882 E(kin)=5855.895 temperature=325.580 | | Etotal =-14828.777 grad(E)=27.832 E(BOND)=2095.176 E(ANGL)=1623.322 | | E(DIHE)=2910.699 E(IMPR)=293.493 E(VDW )=892.794 E(ELEC)=-22757.245 | | E(HARM)=0.000 E(CDIH)=9.232 E(NCS )=0.000 E(NOE )=103.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.064 E(kin)=32.002 temperature=1.779 | | Etotal =46.424 grad(E)=0.236 E(BOND)=37.313 E(ANGL)=29.396 | | E(DIHE)=5.902 E(IMPR)=14.340 E(VDW )=39.334 E(ELEC)=61.112 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=5.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8855.372 E(kin)=5885.387 temperature=327.219 | | Etotal =-14740.759 grad(E)=27.952 E(BOND)=2104.243 E(ANGL)=1648.790 | | E(DIHE)=2910.847 E(IMPR)=306.741 E(VDW )=891.532 E(ELEC)=-22712.227 | | E(HARM)=0.000 E(CDIH)=10.082 E(NCS )=0.000 E(NOE )=99.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.119 E(kin)=52.087 temperature=2.896 | | Etotal =142.292 grad(E)=0.281 E(BOND)=41.498 E(ANGL)=42.917 | | E(DIHE)=6.799 E(IMPR)=31.961 E(VDW )=31.757 E(ELEC)=78.389 | | E(HARM)=0.000 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=7.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9085.282 E(kin)=5893.221 temperature=327.655 | | Etotal =-14978.503 grad(E)=27.237 E(BOND)=2044.434 E(ANGL)=1534.312 | | E(DIHE)=2914.068 E(IMPR)=305.987 E(VDW )=864.966 E(ELEC)=-22745.962 | | E(HARM)=0.000 E(CDIH)=11.957 E(NCS )=0.000 E(NOE )=91.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9047.153 E(kin)=5854.467 temperature=325.500 | | Etotal =-14901.620 grad(E)=27.721 E(BOND)=2078.259 E(ANGL)=1603.802 | | E(DIHE)=2912.061 E(IMPR)=299.311 E(VDW )=849.439 E(ELEC)=-22758.172 | | E(HARM)=0.000 E(CDIH)=12.076 E(NCS )=0.000 E(NOE )=101.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.467 E(kin)=34.980 temperature=1.945 | | Etotal =47.342 grad(E)=0.213 E(BOND)=34.694 E(ANGL)=32.048 | | E(DIHE)=4.328 E(IMPR)=11.418 E(VDW )=37.396 E(ELEC)=34.919 | | E(HARM)=0.000 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=5.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8919.299 E(kin)=5875.080 temperature=326.646 | | Etotal =-14794.380 grad(E)=27.875 E(BOND)=2095.581 E(ANGL)=1633.794 | | E(DIHE)=2911.252 E(IMPR)=304.264 E(VDW )=877.501 E(ELEC)=-22727.542 | | E(HARM)=0.000 E(CDIH)=10.747 E(NCS )=0.000 E(NOE )=100.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.330 E(kin)=49.285 temperature=2.740 | | Etotal =141.405 grad(E)=0.282 E(BOND)=41.223 E(ANGL)=44.945 | | E(DIHE)=6.115 E(IMPR)=27.143 E(VDW )=39.144 E(ELEC)=70.513 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=7.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9124.661 E(kin)=5857.523 temperature=325.670 | | Etotal =-14982.183 grad(E)=27.474 E(BOND)=2067.218 E(ANGL)=1602.886 | | E(DIHE)=2897.370 E(IMPR)=304.849 E(VDW )=831.772 E(ELEC)=-22811.750 | | E(HARM)=0.000 E(CDIH)=8.952 E(NCS )=0.000 E(NOE )=116.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9111.147 E(kin)=5850.109 temperature=325.258 | | Etotal =-14961.256 grad(E)=27.619 E(BOND)=2066.456 E(ANGL)=1613.264 | | E(DIHE)=2918.393 E(IMPR)=322.134 E(VDW )=847.995 E(ELEC)=-22837.085 | | E(HARM)=0.000 E(CDIH)=11.151 E(NCS )=0.000 E(NOE )=96.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.013 E(kin)=26.804 temperature=1.490 | | Etotal =33.494 grad(E)=0.200 E(BOND)=35.639 E(ANGL)=31.866 | | E(DIHE)=13.159 E(IMPR)=10.277 E(VDW )=14.119 E(ELEC)=35.957 | | E(HARM)=0.000 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=10.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8967.261 E(kin)=5868.838 temperature=326.299 | | Etotal =-14836.099 grad(E)=27.811 E(BOND)=2088.300 E(ANGL)=1628.662 | | E(DIHE)=2913.037 E(IMPR)=308.732 E(VDW )=870.124 E(ELEC)=-22754.928 | | E(HARM)=0.000 E(CDIH)=10.848 E(NCS )=0.000 E(NOE )=99.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.159 E(kin)=46.025 temperature=2.559 | | Etotal =143.173 grad(E)=0.287 E(BOND)=41.846 E(ANGL)=42.988 | | E(DIHE)=8.994 E(IMPR)=25.275 E(VDW )=36.909 E(ELEC)=79.387 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=8.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : -0.02619 0.02166 -0.02792 ang. mom. [amu A/ps] : -89882.78929-155006.40005 104855.29315 kin. ener. [Kcal/mol] : 0.69726 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9444.552 E(kin)=5400.856 temperature=300.280 | | Etotal =-14845.408 grad(E)=27.575 E(BOND)=2033.821 E(ANGL)=1654.252 | | E(DIHE)=2897.370 E(IMPR)=423.656 E(VDW )=831.772 E(ELEC)=-22811.750 | | E(HARM)=0.000 E(CDIH)=8.952 E(NCS )=0.000 E(NOE )=116.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9975.564 E(kin)=5455.886 temperature=303.340 | | Etotal =-15431.450 grad(E)=26.816 E(BOND)=1946.103 E(ANGL)=1511.359 | | E(DIHE)=2927.327 E(IMPR)=309.098 E(VDW )=890.359 E(ELEC)=-23113.857 | | E(HARM)=0.000 E(CDIH)=7.736 E(NCS )=0.000 E(NOE )=90.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9782.950 E(kin)=5462.006 temperature=303.680 | | Etotal =-15244.956 grad(E)=27.149 E(BOND)=1999.101 E(ANGL)=1561.252 | | E(DIHE)=2919.957 E(IMPR)=319.601 E(VDW )=878.261 E(ELEC)=-23034.958 | | E(HARM)=0.000 E(CDIH)=11.085 E(NCS )=0.000 E(NOE )=100.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=177.080 E(kin)=48.975 temperature=2.723 | | Etotal =151.187 grad(E)=0.294 E(BOND)=49.010 E(ANGL)=48.645 | | E(DIHE)=12.771 E(IMPR)=25.052 E(VDW )=12.520 E(ELEC)=86.177 | | E(HARM)=0.000 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=7.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10092.918 E(kin)=5380.534 temperature=299.150 | | Etotal =-15473.452 grad(E)=26.880 E(BOND)=1955.970 E(ANGL)=1532.264 | | E(DIHE)=2933.504 E(IMPR)=296.872 E(VDW )=994.267 E(ELEC)=-23302.737 | | E(HARM)=0.000 E(CDIH)=11.483 E(NCS )=0.000 E(NOE )=104.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10053.138 E(kin)=5408.929 temperature=300.729 | | Etotal =-15462.067 grad(E)=26.815 E(BOND)=1964.889 E(ANGL)=1509.913 | | E(DIHE)=2928.005 E(IMPR)=298.451 E(VDW )=957.560 E(ELEC)=-23230.644 | | E(HARM)=0.000 E(CDIH)=10.406 E(NCS )=0.000 E(NOE )=99.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.775 E(kin)=35.521 temperature=1.975 | | Etotal =37.404 grad(E)=0.183 E(BOND)=35.671 E(ANGL)=28.743 | | E(DIHE)=6.193 E(IMPR)=9.125 E(VDW )=37.124 E(ELEC)=58.286 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=4.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9918.044 E(kin)=5435.468 temperature=302.204 | | Etotal =-15353.512 grad(E)=26.982 E(BOND)=1981.995 E(ANGL)=1535.583 | | E(DIHE)=2923.981 E(IMPR)=309.026 E(VDW )=917.911 E(ELEC)=-23132.801 | | E(HARM)=0.000 E(CDIH)=10.746 E(NCS )=0.000 E(NOE )=100.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.242 E(kin)=50.343 temperature=2.799 | | Etotal =154.637 grad(E)=0.296 E(BOND)=46.150 E(ANGL)=47.488 | | E(DIHE)=10.813 E(IMPR)=21.616 E(VDW )=48.369 E(ELEC)=122.413 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=6.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10182.991 E(kin)=5421.096 temperature=301.405 | | Etotal =-15604.087 grad(E)=26.657 E(BOND)=1902.075 E(ANGL)=1554.122 | | E(DIHE)=2903.646 E(IMPR)=307.512 E(VDW )=991.076 E(ELEC)=-23366.338 | | E(HARM)=0.000 E(CDIH)=10.042 E(NCS )=0.000 E(NOE )=93.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10152.155 E(kin)=5408.070 temperature=300.681 | | Etotal =-15560.225 grad(E)=26.695 E(BOND)=1961.010 E(ANGL)=1497.383 | | E(DIHE)=2917.065 E(IMPR)=281.130 E(VDW )=994.711 E(ELEC)=-23322.333 | | E(HARM)=0.000 E(CDIH)=9.429 E(NCS )=0.000 E(NOE )=101.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.335 E(kin)=36.615 temperature=2.036 | | Etotal =48.050 grad(E)=0.269 E(BOND)=44.063 E(ANGL)=29.818 | | E(DIHE)=9.289 E(IMPR)=9.429 E(VDW )=14.893 E(ELEC)=41.016 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=6.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9996.081 E(kin)=5426.335 temperature=301.697 | | Etotal =-15422.416 grad(E)=26.886 E(BOND)=1975.000 E(ANGL)=1522.849 | | E(DIHE)=2921.676 E(IMPR)=299.727 E(VDW )=943.511 E(ELEC)=-23195.979 | | E(HARM)=0.000 E(CDIH)=10.307 E(NCS )=0.000 E(NOE )=100.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.404 E(kin)=47.993 temperature=2.668 | | Etotal =161.886 grad(E)=0.318 E(BOND)=46.529 E(ANGL)=46.088 | | E(DIHE)=10.832 E(IMPR)=22.673 E(VDW )=54.262 E(ELEC)=136.138 | | E(HARM)=0.000 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=6.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10283.917 E(kin)=5380.749 temperature=299.162 | | Etotal =-15664.666 grad(E)=26.776 E(BOND)=1990.574 E(ANGL)=1483.098 | | E(DIHE)=2930.314 E(IMPR)=283.314 E(VDW )=1174.100 E(ELEC)=-23624.977 | | E(HARM)=0.000 E(CDIH)=15.074 E(NCS )=0.000 E(NOE )=83.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10227.308 E(kin)=5407.676 temperature=300.659 | | Etotal =-15634.984 grad(E)=26.605 E(BOND)=1955.116 E(ANGL)=1512.727 | | E(DIHE)=2918.730 E(IMPR)=296.113 E(VDW )=1033.320 E(ELEC)=-23458.434 | | E(HARM)=0.000 E(CDIH)=10.141 E(NCS )=0.000 E(NOE )=97.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.386 E(kin)=31.879 temperature=1.772 | | Etotal =42.490 grad(E)=0.164 E(BOND)=34.683 E(ANGL)=31.866 | | E(DIHE)=6.223 E(IMPR)=8.947 E(VDW )=59.142 E(ELEC)=89.886 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=5.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10053.888 E(kin)=5421.670 temperature=301.437 | | Etotal =-15475.558 grad(E)=26.816 E(BOND)=1970.029 E(ANGL)=1520.319 | | E(DIHE)=2920.939 E(IMPR)=298.824 E(VDW )=965.963 E(ELEC)=-23261.592 | | E(HARM)=0.000 E(CDIH)=10.265 E(NCS )=0.000 E(NOE )=99.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=191.888 E(kin)=45.242 temperature=2.515 | | Etotal =169.053 grad(E)=0.312 E(BOND)=44.705 E(ANGL)=43.199 | | E(DIHE)=9.966 E(IMPR)=20.199 E(VDW )=67.786 E(ELEC)=169.811 | | E(HARM)=0.000 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=6.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.01047 0.00213 0.01458 ang. mom. [amu A/ps] :-233069.11779-175855.02425 133416.38285 kin. ener. [Kcal/mol] : 0.11781 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10604.307 E(kin)=4952.590 temperature=275.357 | | Etotal =-15556.897 grad(E)=27.003 E(BOND)=1961.326 E(ANGL)=1527.552 | | E(DIHE)=2930.314 E(IMPR)=375.878 E(VDW )=1174.100 E(ELEC)=-23624.977 | | E(HARM)=0.000 E(CDIH)=15.074 E(NCS )=0.000 E(NOE )=83.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11091.853 E(kin)=5004.659 temperature=278.252 | | Etotal =-16096.512 grad(E)=25.751 E(BOND)=1869.884 E(ANGL)=1377.376 | | E(DIHE)=2911.336 E(IMPR)=277.584 E(VDW )=1070.752 E(ELEC)=-23709.168 | | E(HARM)=0.000 E(CDIH)=8.343 E(NCS )=0.000 E(NOE )=97.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10923.790 E(kin)=5006.646 temperature=278.362 | | Etotal =-15930.436 grad(E)=26.145 E(BOND)=1883.374 E(ANGL)=1427.505 | | E(DIHE)=2917.482 E(IMPR)=296.292 E(VDW )=1053.967 E(ELEC)=-23617.926 | | E(HARM)=0.000 E(CDIH)=11.891 E(NCS )=0.000 E(NOE )=96.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.285 E(kin)=50.428 temperature=2.804 | | Etotal =104.655 grad(E)=0.281 E(BOND)=45.764 E(ANGL)=29.021 | | E(DIHE)=9.058 E(IMPR)=19.779 E(VDW )=33.853 E(ELEC)=38.509 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=6.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11190.828 E(kin)=4949.263 temperature=275.172 | | Etotal =-16140.091 grad(E)=25.639 E(BOND)=1932.172 E(ANGL)=1365.209 | | E(DIHE)=2915.581 E(IMPR)=278.327 E(VDW )=1184.491 E(ELEC)=-23933.540 | | E(HARM)=0.000 E(CDIH)=13.741 E(NCS )=0.000 E(NOE )=103.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11194.382 E(kin)=4956.245 temperature=275.560 | | Etotal =-16150.627 grad(E)=25.854 E(BOND)=1867.687 E(ANGL)=1389.330 | | E(DIHE)=2920.585 E(IMPR)=269.635 E(VDW )=1096.884 E(ELEC)=-23806.835 | | E(HARM)=0.000 E(CDIH)=10.597 E(NCS )=0.000 E(NOE )=101.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.067 E(kin)=37.904 temperature=2.107 | | Etotal =47.890 grad(E)=0.276 E(BOND)=43.820 E(ANGL)=31.492 | | E(DIHE)=7.349 E(IMPR)=11.866 E(VDW )=39.484 E(ELEC)=51.897 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=3.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11059.086 E(kin)=4981.445 temperature=276.961 | | Etotal =-16040.531 grad(E)=26.000 E(BOND)=1875.530 E(ANGL)=1408.417 | | E(DIHE)=2919.033 E(IMPR)=282.963 E(VDW )=1075.426 E(ELEC)=-23712.380 | | E(HARM)=0.000 E(CDIH)=11.244 E(NCS )=0.000 E(NOE )=99.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.335 E(kin)=51.234 temperature=2.849 | | Etotal =136.909 grad(E)=0.314 E(BOND)=45.484 E(ANGL)=35.796 | | E(DIHE)=8.392 E(IMPR)=21.063 E(VDW )=42.579 E(ELEC)=104.927 | | E(HARM)=0.000 E(CDIH)=3.020 E(NCS )=0.000 E(NOE )=5.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11260.600 E(kin)=4932.462 temperature=274.238 | | Etotal =-16193.061 grad(E)=25.547 E(BOND)=1890.500 E(ANGL)=1376.803 | | E(DIHE)=2906.889 E(IMPR)=273.812 E(VDW )=1076.868 E(ELEC)=-23824.649 | | E(HARM)=0.000 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=101.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11237.602 E(kin)=4954.248 temperature=275.449 | | Etotal =-16191.850 grad(E)=25.807 E(BOND)=1859.165 E(ANGL)=1393.951 | | E(DIHE)=2915.313 E(IMPR)=281.165 E(VDW )=1141.030 E(ELEC)=-23894.239 | | E(HARM)=0.000 E(CDIH)=9.728 E(NCS )=0.000 E(NOE )=102.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.101 E(kin)=37.180 temperature=2.067 | | Etotal =52.004 grad(E)=0.324 E(BOND)=44.437 E(ANGL)=28.318 | | E(DIHE)=11.372 E(IMPR)=7.823 E(VDW )=39.817 E(ELEC)=48.128 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=4.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11118.592 E(kin)=4972.379 temperature=276.457 | | Etotal =-16090.971 grad(E)=25.936 E(BOND)=1870.075 E(ANGL)=1403.595 | | E(DIHE)=2917.793 E(IMPR)=282.364 E(VDW )=1097.294 E(ELEC)=-23773.000 | | E(HARM)=0.000 E(CDIH)=10.739 E(NCS )=0.000 E(NOE )=100.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.899 E(kin)=48.735 temperature=2.710 | | Etotal =135.963 grad(E)=0.330 E(BOND)=45.792 E(ANGL)=34.177 | | E(DIHE)=9.651 E(IMPR)=17.801 E(VDW )=51.899 E(ELEC)=124.344 | | E(HARM)=0.000 E(CDIH)=3.006 E(NCS )=0.000 E(NOE )=5.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11307.652 E(kin)=4946.867 temperature=275.039 | | Etotal =-16254.519 grad(E)=25.803 E(BOND)=1947.272 E(ANGL)=1403.544 | | E(DIHE)=2912.279 E(IMPR)=271.031 E(VDW )=1142.646 E(ELEC)=-24058.214 | | E(HARM)=0.000 E(CDIH)=14.552 E(NCS )=0.000 E(NOE )=112.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11277.426 E(kin)=4953.332 temperature=275.398 | | Etotal =-16230.758 grad(E)=25.768 E(BOND)=1860.093 E(ANGL)=1408.250 | | E(DIHE)=2908.537 E(IMPR)=279.964 E(VDW )=1117.930 E(ELEC)=-23917.910 | | E(HARM)=0.000 E(CDIH)=7.991 E(NCS )=0.000 E(NOE )=104.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.826 E(kin)=32.828 temperature=1.825 | | Etotal =45.473 grad(E)=0.227 E(BOND)=38.840 E(ANGL)=22.456 | | E(DIHE)=5.338 E(IMPR)=10.204 E(VDW )=22.005 E(ELEC)=62.111 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=4.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11158.300 E(kin)=4967.618 temperature=276.193 | | Etotal =-16125.918 grad(E)=25.894 E(BOND)=1867.580 E(ANGL)=1404.759 | | E(DIHE)=2915.479 E(IMPR)=281.764 E(VDW )=1102.453 E(ELEC)=-23809.227 | | E(HARM)=0.000 E(CDIH)=10.052 E(NCS )=0.000 E(NOE )=101.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.803 E(kin)=46.030 temperature=2.559 | | Etotal =134.332 grad(E)=0.316 E(BOND)=44.368 E(ANGL)=31.720 | | E(DIHE)=9.646 E(IMPR)=16.272 E(VDW )=47.128 E(ELEC)=128.444 | | E(HARM)=0.000 E(CDIH)=3.119 E(NCS )=0.000 E(NOE )=5.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00590 0.01750 0.00022 ang. mom. [amu A/ps] : 212084.76739 39192.32488-164973.53927 kin. ener. [Kcal/mol] : 0.12295 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11703.582 E(kin)=4445.271 temperature=247.151 | | Etotal =-16148.853 grad(E)=26.201 E(BOND)=1919.435 E(ANGL)=1450.920 | | E(DIHE)=2912.279 E(IMPR)=357.157 E(VDW )=1142.646 E(ELEC)=-24058.214 | | E(HARM)=0.000 E(CDIH)=14.552 E(NCS )=0.000 E(NOE )=112.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12136.888 E(kin)=4530.423 temperature=251.885 | | Etotal =-16667.311 grad(E)=25.209 E(BOND)=1825.806 E(ANGL)=1288.834 | | E(DIHE)=2924.941 E(IMPR)=267.235 E(VDW )=1091.128 E(ELEC)=-24164.462 | | E(HARM)=0.000 E(CDIH)=8.983 E(NCS )=0.000 E(NOE )=90.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11951.116 E(kin)=4550.881 temperature=253.023 | | Etotal =-16501.997 grad(E)=25.355 E(BOND)=1797.183 E(ANGL)=1325.136 | | E(DIHE)=2920.214 E(IMPR)=283.762 E(VDW )=1107.693 E(ELEC)=-24047.861 | | E(HARM)=0.000 E(CDIH)=9.451 E(NCS )=0.000 E(NOE )=102.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.972 E(kin)=30.960 temperature=1.721 | | Etotal =114.769 grad(E)=0.236 E(BOND)=42.421 E(ANGL)=34.849 | | E(DIHE)=8.206 E(IMPR)=14.977 E(VDW )=18.852 E(ELEC)=62.184 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=6.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12273.396 E(kin)=4479.349 temperature=249.046 | | Etotal =-16752.745 grad(E)=24.942 E(BOND)=1826.617 E(ANGL)=1272.898 | | E(DIHE)=2929.299 E(IMPR)=249.232 E(VDW )=1216.541 E(ELEC)=-24353.496 | | E(HARM)=0.000 E(CDIH)=6.931 E(NCS )=0.000 E(NOE )=99.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12217.783 E(kin)=4511.706 temperature=250.845 | | Etotal =-16729.489 grad(E)=25.006 E(BOND)=1771.554 E(ANGL)=1278.992 | | E(DIHE)=2921.188 E(IMPR)=274.849 E(VDW )=1150.493 E(ELEC)=-24232.837 | | E(HARM)=0.000 E(CDIH)=9.585 E(NCS )=0.000 E(NOE )=96.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.997 E(kin)=25.699 temperature=1.429 | | Etotal =37.236 grad(E)=0.117 E(BOND)=44.077 E(ANGL)=18.905 | | E(DIHE)=7.107 E(IMPR)=11.541 E(VDW )=26.097 E(ELEC)=66.597 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=5.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12084.449 E(kin)=4531.293 temperature=251.934 | | Etotal =-16615.743 grad(E)=25.181 E(BOND)=1784.368 E(ANGL)=1302.064 | | E(DIHE)=2920.701 E(IMPR)=279.305 E(VDW )=1129.093 E(ELEC)=-24140.349 | | E(HARM)=0.000 E(CDIH)=9.518 E(NCS )=0.000 E(NOE )=99.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.638 E(kin)=34.542 temperature=1.920 | | Etotal =142.188 grad(E)=0.255 E(BOND)=45.115 E(ANGL)=36.308 | | E(DIHE)=7.691 E(IMPR)=14.093 E(VDW )=31.244 E(ELEC)=112.717 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=6.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12363.350 E(kin)=4492.759 temperature=249.791 | | Etotal =-16856.110 grad(E)=24.889 E(BOND)=1810.527 E(ANGL)=1258.939 | | E(DIHE)=2899.235 E(IMPR)=274.202 E(VDW )=1221.088 E(ELEC)=-24429.504 | | E(HARM)=0.000 E(CDIH)=5.925 E(NCS )=0.000 E(NOE )=103.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12312.354 E(kin)=4508.409 temperature=250.661 | | Etotal =-16820.763 grad(E)=24.847 E(BOND)=1773.198 E(ANGL)=1258.122 | | E(DIHE)=2905.605 E(IMPR)=255.320 E(VDW )=1248.985 E(ELEC)=-24372.926 | | E(HARM)=0.000 E(CDIH)=8.318 E(NCS )=0.000 E(NOE )=102.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.305 E(kin)=20.912 temperature=1.163 | | Etotal =36.463 grad(E)=0.136 E(BOND)=43.542 E(ANGL)=19.264 | | E(DIHE)=9.179 E(IMPR)=9.890 E(VDW )=20.757 E(ELEC)=54.241 | | E(HARM)=0.000 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=6.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12160.418 E(kin)=4523.665 temperature=251.509 | | Etotal =-16684.083 grad(E)=25.069 E(BOND)=1780.645 E(ANGL)=1287.417 | | E(DIHE)=2915.669 E(IMPR)=271.310 E(VDW )=1169.057 E(ELEC)=-24217.875 | | E(HARM)=0.000 E(CDIH)=9.118 E(NCS )=0.000 E(NOE )=100.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.647 E(kin)=32.520 temperature=1.808 | | Etotal =152.519 grad(E)=0.273 E(BOND)=44.907 E(ANGL)=37.837 | | E(DIHE)=10.870 E(IMPR)=17.113 E(VDW )=63.156 E(ELEC)=146.530 | | E(HARM)=0.000 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=6.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12400.053 E(kin)=4512.629 temperature=250.896 | | Etotal =-16912.682 grad(E)=24.802 E(BOND)=1820.668 E(ANGL)=1235.049 | | E(DIHE)=2936.322 E(IMPR)=251.288 E(VDW )=1248.999 E(ELEC)=-24512.491 | | E(HARM)=0.000 E(CDIH)=9.712 E(NCS )=0.000 E(NOE )=97.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12380.902 E(kin)=4501.313 temperature=250.267 | | Etotal =-16882.216 grad(E)=24.757 E(BOND)=1760.242 E(ANGL)=1265.230 | | E(DIHE)=2919.706 E(IMPR)=254.974 E(VDW )=1235.489 E(ELEC)=-24423.199 | | E(HARM)=0.000 E(CDIH)=9.323 E(NCS )=0.000 E(NOE )=96.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.123 E(kin)=23.929 temperature=1.330 | | Etotal =29.807 grad(E)=0.116 E(BOND)=49.247 E(ANGL)=22.978 | | E(DIHE)=11.155 E(IMPR)=10.630 E(VDW )=22.961 E(ELEC)=55.401 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=3.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12215.539 E(kin)=4518.077 temperature=251.199 | | Etotal =-16733.616 grad(E)=24.991 E(BOND)=1775.544 E(ANGL)=1281.870 | | E(DIHE)=2916.678 E(IMPR)=267.226 E(VDW )=1185.665 E(ELEC)=-24269.206 | | E(HARM)=0.000 E(CDIH)=9.169 E(NCS )=0.000 E(NOE )=99.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.956 E(kin)=32.094 temperature=1.784 | | Etotal =158.207 grad(E)=0.278 E(BOND)=46.870 E(ANGL)=36.028 | | E(DIHE)=11.081 E(IMPR)=17.261 E(VDW )=62.855 E(ELEC)=157.402 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=6.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.01546 0.00490 -0.01892 ang. mom. [amu A/ps] : 260627.91376 114647.00375 133108.41398 kin. ener. [Kcal/mol] : 0.22376 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12856.170 E(kin)=3957.520 temperature=220.033 | | Etotal =-16813.690 grad(E)=25.463 E(BOND)=1796.081 E(ANGL)=1275.605 | | E(DIHE)=2936.322 E(IMPR)=334.312 E(VDW )=1248.999 E(ELEC)=-24512.491 | | E(HARM)=0.000 E(CDIH)=9.712 E(NCS )=0.000 E(NOE )=97.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13315.624 E(kin)=4058.858 temperature=225.667 | | Etotal =-17374.482 grad(E)=23.890 E(BOND)=1685.693 E(ANGL)=1184.941 | | E(DIHE)=2899.983 E(IMPR)=258.477 E(VDW )=1234.774 E(ELEC)=-24743.865 | | E(HARM)=0.000 E(CDIH)=8.638 E(NCS )=0.000 E(NOE )=96.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13110.092 E(kin)=4103.978 temperature=228.175 | | Etotal =-17214.070 grad(E)=24.225 E(BOND)=1681.670 E(ANGL)=1194.454 | | E(DIHE)=2919.140 E(IMPR)=259.194 E(VDW )=1199.699 E(ELEC)=-24574.723 | | E(HARM)=0.000 E(CDIH)=9.030 E(NCS )=0.000 E(NOE )=97.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.050 E(kin)=31.082 temperature=1.728 | | Etotal =146.028 grad(E)=0.281 E(BOND)=40.054 E(ANGL)=33.486 | | E(DIHE)=9.668 E(IMPR)=13.147 E(VDW )=15.748 E(ELEC)=92.880 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=4.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13318.063 E(kin)=4058.030 temperature=225.621 | | Etotal =-17376.093 grad(E)=24.058 E(BOND)=1699.803 E(ANGL)=1192.967 | | E(DIHE)=2904.248 E(IMPR)=240.955 E(VDW )=1319.588 E(ELEC)=-24846.654 | | E(HARM)=0.000 E(CDIH)=4.532 E(NCS )=0.000 E(NOE )=108.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13302.633 E(kin)=4047.575 temperature=225.039 | | Etotal =-17350.208 grad(E)=23.935 E(BOND)=1668.592 E(ANGL)=1166.110 | | E(DIHE)=2906.658 E(IMPR)=245.619 E(VDW )=1273.887 E(ELEC)=-24719.352 | | E(HARM)=0.000 E(CDIH)=7.194 E(NCS )=0.000 E(NOE )=101.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.285 E(kin)=28.943 temperature=1.609 | | Etotal =33.283 grad(E)=0.147 E(BOND)=35.226 E(ANGL)=18.203 | | E(DIHE)=6.179 E(IMPR)=9.886 E(VDW )=18.806 E(ELEC)=51.579 | | E(HARM)=0.000 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=5.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13206.362 E(kin)=4075.777 temperature=226.607 | | Etotal =-17282.139 grad(E)=24.080 E(BOND)=1675.131 E(ANGL)=1180.282 | | E(DIHE)=2912.899 E(IMPR)=252.407 E(VDW )=1236.793 E(ELEC)=-24647.038 | | E(HARM)=0.000 E(CDIH)=8.112 E(NCS )=0.000 E(NOE )=99.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.138 E(kin)=41.197 temperature=2.291 | | Etotal =125.894 grad(E)=0.267 E(BOND)=38.280 E(ANGL)=30.450 | | E(DIHE)=10.236 E(IMPR)=13.467 E(VDW )=40.949 E(ELEC)=104.273 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=5.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13404.728 E(kin)=4046.375 temperature=224.973 | | Etotal =-17451.103 grad(E)=23.884 E(BOND)=1644.492 E(ANGL)=1191.761 | | E(DIHE)=2897.997 E(IMPR)=247.397 E(VDW )=1351.559 E(ELEC)=-24896.242 | | E(HARM)=0.000 E(CDIH)=13.095 E(NCS )=0.000 E(NOE )=98.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13381.985 E(kin)=4056.905 temperature=225.558 | | Etotal =-17438.890 grad(E)=23.846 E(BOND)=1665.948 E(ANGL)=1167.375 | | E(DIHE)=2906.895 E(IMPR)=248.383 E(VDW )=1332.223 E(ELEC)=-24867.946 | | E(HARM)=0.000 E(CDIH)=9.201 E(NCS )=0.000 E(NOE )=99.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.073 E(kin)=23.678 temperature=1.316 | | Etotal =29.366 grad(E)=0.159 E(BOND)=40.183 E(ANGL)=21.094 | | E(DIHE)=7.801 E(IMPR)=6.566 E(VDW )=22.755 E(ELEC)=30.406 | | E(HARM)=0.000 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=7.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13264.903 E(kin)=4069.486 temperature=226.258 | | Etotal =-17334.389 grad(E)=24.002 E(BOND)=1672.070 E(ANGL)=1175.980 | | E(DIHE)=2910.898 E(IMPR)=251.065 E(VDW )=1268.603 E(ELEC)=-24720.674 | | E(HARM)=0.000 E(CDIH)=8.475 E(NCS )=0.000 E(NOE )=99.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.736 E(kin)=37.383 temperature=2.078 | | Etotal =127.726 grad(E)=0.261 E(BOND)=39.165 E(ANGL)=28.346 | | E(DIHE)=9.907 E(IMPR)=11.785 E(VDW )=57.569 E(ELEC)=135.651 | | E(HARM)=0.000 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=6.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13412.450 E(kin)=4016.639 temperature=223.319 | | Etotal =-17429.089 grad(E)=23.934 E(BOND)=1694.430 E(ANGL)=1216.101 | | E(DIHE)=2897.234 E(IMPR)=234.448 E(VDW )=1365.124 E(ELEC)=-24956.337 | | E(HARM)=0.000 E(CDIH)=6.495 E(NCS )=0.000 E(NOE )=113.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13429.213 E(kin)=4047.644 temperature=225.043 | | Etotal =-17476.857 grad(E)=23.750 E(BOND)=1662.438 E(ANGL)=1171.355 | | E(DIHE)=2901.680 E(IMPR)=245.808 E(VDW )=1348.797 E(ELEC)=-24917.784 | | E(HARM)=0.000 E(CDIH)=7.947 E(NCS )=0.000 E(NOE )=102.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.386 E(kin)=32.099 temperature=1.785 | | Etotal =34.655 grad(E)=0.201 E(BOND)=41.191 E(ANGL)=19.564 | | E(DIHE)=5.003 E(IMPR)=7.625 E(VDW )=32.270 E(ELEC)=45.375 | | E(HARM)=0.000 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=6.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13305.981 E(kin)=4064.026 temperature=225.954 | | Etotal =-17370.006 grad(E)=23.939 E(BOND)=1669.662 E(ANGL)=1174.824 | | E(DIHE)=2908.593 E(IMPR)=249.751 E(VDW )=1288.651 E(ELEC)=-24769.951 | | E(HARM)=0.000 E(CDIH)=8.343 E(NCS )=0.000 E(NOE )=100.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.929 E(kin)=37.352 temperature=2.077 | | Etotal =127.833 grad(E)=0.271 E(BOND)=39.900 E(ANGL)=26.501 | | E(DIHE)=9.788 E(IMPR)=11.130 E(VDW )=62.864 E(ELEC)=146.971 | | E(HARM)=0.000 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=6.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : -0.05488 0.00558 -0.00372 ang. mom. [amu A/ps] : 184111.28537 -98604.29894-118801.12406 kin. ener. [Kcal/mol] : 1.10204 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13816.873 E(kin)=3574.829 temperature=198.755 | | Etotal =-17391.702 grad(E)=24.069 E(BOND)=1672.711 E(ANGL)=1256.622 | | E(DIHE)=2897.234 E(IMPR)=253.031 E(VDW )=1365.124 E(ELEC)=-24956.337 | | E(HARM)=0.000 E(CDIH)=6.495 E(NCS )=0.000 E(NOE )=113.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14309.136 E(kin)=3627.957 temperature=201.709 | | Etotal =-17937.093 grad(E)=22.718 E(BOND)=1572.042 E(ANGL)=1116.498 | | E(DIHE)=2899.716 E(IMPR)=216.111 E(VDW )=1366.906 E(ELEC)=-25210.422 | | E(HARM)=0.000 E(CDIH)=8.024 E(NCS )=0.000 E(NOE )=94.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14137.274 E(kin)=3658.229 temperature=203.392 | | Etotal =-17795.503 grad(E)=22.813 E(BOND)=1571.252 E(ANGL)=1112.203 | | E(DIHE)=2905.575 E(IMPR)=237.485 E(VDW )=1313.526 E(ELEC)=-25040.304 | | E(HARM)=0.000 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=96.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.267 E(kin)=48.309 temperature=2.686 | | Etotal =129.490 grad(E)=0.425 E(BOND)=38.391 E(ANGL)=32.528 | | E(DIHE)=5.595 E(IMPR)=9.576 E(VDW )=28.249 E(ELEC)=67.427 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=6.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14380.917 E(kin)=3597.893 temperature=200.038 | | Etotal =-17978.810 grad(E)=22.426 E(BOND)=1565.325 E(ANGL)=1074.640 | | E(DIHE)=2912.205 E(IMPR)=224.672 E(VDW )=1398.306 E(ELEC)=-25259.087 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=100.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14376.202 E(kin)=3604.721 temperature=200.417 | | Etotal =-17980.923 grad(E)=22.418 E(BOND)=1546.442 E(ANGL)=1059.879 | | E(DIHE)=2904.492 E(IMPR)=224.739 E(VDW )=1375.218 E(ELEC)=-25200.116 | | E(HARM)=0.000 E(CDIH)=6.582 E(NCS )=0.000 E(NOE )=101.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.544 E(kin)=31.306 temperature=1.741 | | Etotal =29.299 grad(E)=0.242 E(BOND)=25.059 E(ANGL)=22.958 | | E(DIHE)=3.904 E(IMPR)=7.538 E(VDW )=8.722 E(ELEC)=19.478 | | E(HARM)=0.000 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=8.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14256.738 E(kin)=3631.475 temperature=201.905 | | Etotal =-17888.213 grad(E)=22.615 E(BOND)=1558.847 E(ANGL)=1086.041 | | E(DIHE)=2905.033 E(IMPR)=231.112 E(VDW )=1344.372 E(ELEC)=-25120.210 | | E(HARM)=0.000 E(CDIH)=7.251 E(NCS )=0.000 E(NOE )=99.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.363 E(kin)=48.710 temperature=2.708 | | Etotal =131.940 grad(E)=0.398 E(BOND)=34.710 E(ANGL)=38.432 | | E(DIHE)=4.854 E(IMPR)=10.718 E(VDW )=37.263 E(ELEC)=94.063 | | E(HARM)=0.000 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=7.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14490.755 E(kin)=3639.821 temperature=202.369 | | Etotal =-18130.576 grad(E)=22.022 E(BOND)=1552.035 E(ANGL)=1066.793 | | E(DIHE)=2906.894 E(IMPR)=221.115 E(VDW )=1408.318 E(ELEC)=-25391.908 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=101.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14457.096 E(kin)=3611.291 temperature=200.783 | | Etotal =-18068.387 grad(E)=22.308 E(BOND)=1542.549 E(ANGL)=1067.749 | | E(DIHE)=2903.311 E(IMPR)=218.275 E(VDW )=1418.378 E(ELEC)=-25320.999 | | E(HARM)=0.000 E(CDIH)=7.578 E(NCS )=0.000 E(NOE )=94.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.672 E(kin)=25.621 temperature=1.424 | | Etotal =37.405 grad(E)=0.181 E(BOND)=26.995 E(ANGL)=12.584 | | E(DIHE)=5.902 E(IMPR)=8.667 E(VDW )=17.146 E(ELEC)=38.263 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=3.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14323.524 E(kin)=3624.747 temperature=201.531 | | Etotal =-17948.271 grad(E)=22.513 E(BOND)=1553.414 E(ANGL)=1079.944 | | E(DIHE)=2904.459 E(IMPR)=226.833 E(VDW )=1369.041 E(ELEC)=-25187.140 | | E(HARM)=0.000 E(CDIH)=7.360 E(NCS )=0.000 E(NOE )=97.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.221 E(kin)=43.487 temperature=2.418 | | Etotal =138.873 grad(E)=0.371 E(BOND)=33.244 E(ANGL)=33.344 | | E(DIHE)=5.290 E(IMPR)=11.758 E(VDW )=47.336 E(ELEC)=123.878 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=6.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14554.559 E(kin)=3590.397 temperature=199.621 | | Etotal =-18144.956 grad(E)=22.279 E(BOND)=1550.383 E(ANGL)=1046.162 | | E(DIHE)=2909.944 E(IMPR)=226.128 E(VDW )=1482.793 E(ELEC)=-25458.883 | | E(HARM)=0.000 E(CDIH)=5.874 E(NCS )=0.000 E(NOE )=92.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14541.197 E(kin)=3604.352 temperature=200.397 | | Etotal =-18145.549 grad(E)=22.211 E(BOND)=1540.497 E(ANGL)=1053.949 | | E(DIHE)=2913.587 E(IMPR)=216.620 E(VDW )=1490.935 E(ELEC)=-25460.585 | | E(HARM)=0.000 E(CDIH)=6.680 E(NCS )=0.000 E(NOE )=92.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.229 E(kin)=17.732 temperature=0.986 | | Etotal =20.866 grad(E)=0.082 E(BOND)=21.076 E(ANGL)=19.422 | | E(DIHE)=8.146 E(IMPR)=10.902 E(VDW )=28.981 E(ELEC)=43.588 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=4.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14377.942 E(kin)=3619.648 temperature=201.247 | | Etotal =-17997.591 grad(E)=22.437 E(BOND)=1550.185 E(ANGL)=1073.445 | | E(DIHE)=2906.741 E(IMPR)=224.280 E(VDW )=1399.514 E(ELEC)=-25255.501 | | E(HARM)=0.000 E(CDIH)=7.190 E(NCS )=0.000 E(NOE )=96.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.947 E(kin)=39.685 temperature=2.206 | | Etotal =147.886 grad(E)=0.349 E(BOND)=31.164 E(ANGL)=32.479 | | E(DIHE)=7.294 E(IMPR)=12.368 E(VDW )=68.385 E(ELEC)=161.258 | | E(HARM)=0.000 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=6.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : -0.02254 0.03020 -0.01414 ang. mom. [amu A/ps] : -3294.64036 -64269.72199 54430.67674 kin. ener. [Kcal/mol] : 0.58402 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14946.997 E(kin)=3174.376 temperature=176.491 | | Etotal =-18121.373 grad(E)=22.347 E(BOND)=1529.497 E(ANGL)=1082.189 | | E(DIHE)=2909.944 E(IMPR)=234.569 E(VDW )=1482.793 E(ELEC)=-25458.883 | | E(HARM)=0.000 E(CDIH)=5.874 E(NCS )=0.000 E(NOE )=92.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15443.907 E(kin)=3168.049 temperature=176.139 | | Etotal =-18611.956 grad(E)=21.067 E(BOND)=1465.331 E(ANGL)=961.387 | | E(DIHE)=2906.213 E(IMPR)=203.521 E(VDW )=1467.652 E(ELEC)=-25720.556 | | E(HARM)=0.000 E(CDIH)=6.908 E(NCS )=0.000 E(NOE )=97.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15254.846 E(kin)=3207.473 temperature=178.331 | | Etotal =-18462.319 grad(E)=21.326 E(BOND)=1470.950 E(ANGL)=991.305 | | E(DIHE)=2910.538 E(IMPR)=206.928 E(VDW )=1480.034 E(ELEC)=-25623.836 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=94.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.447 E(kin)=34.220 temperature=1.903 | | Etotal =118.821 grad(E)=0.259 E(BOND)=26.576 E(ANGL)=26.893 | | E(DIHE)=2.679 E(IMPR)=11.053 E(VDW )=6.681 E(ELEC)=78.082 | | E(HARM)=0.000 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=4.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15581.240 E(kin)=3105.785 temperature=172.677 | | Etotal =-18687.025 grad(E)=21.172 E(BOND)=1482.350 E(ANGL)=955.662 | | E(DIHE)=2900.656 E(IMPR)=204.559 E(VDW )=1589.807 E(ELEC)=-25927.288 | | E(HARM)=0.000 E(CDIH)=5.727 E(NCS )=0.000 E(NOE )=101.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15519.381 E(kin)=3163.741 temperature=175.900 | | Etotal =-18683.122 grad(E)=20.892 E(BOND)=1446.275 E(ANGL)=954.244 | | E(DIHE)=2909.174 E(IMPR)=194.434 E(VDW )=1522.287 E(ELEC)=-25813.917 | | E(HARM)=0.000 E(CDIH)=7.879 E(NCS )=0.000 E(NOE )=96.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.467 E(kin)=20.208 temperature=1.124 | | Etotal =44.663 grad(E)=0.198 E(BOND)=18.388 E(ANGL)=13.245 | | E(DIHE)=4.223 E(IMPR)=7.194 E(VDW )=32.259 E(ELEC)=67.801 | | E(HARM)=0.000 E(CDIH)=1.277 E(NCS )=0.000 E(NOE )=4.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15387.114 E(kin)=3185.607 temperature=177.115 | | Etotal =-18572.721 grad(E)=21.109 E(BOND)=1458.612 E(ANGL)=972.774 | | E(DIHE)=2909.856 E(IMPR)=200.681 E(VDW )=1501.161 E(ELEC)=-25718.876 | | E(HARM)=0.000 E(CDIH)=7.523 E(NCS )=0.000 E(NOE )=95.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.493 E(kin)=35.606 temperature=1.980 | | Etotal =142.285 grad(E)=0.317 E(BOND)=25.970 E(ANGL)=28.155 | | E(DIHE)=3.602 E(IMPR)=11.225 E(VDW )=31.448 E(ELEC)=119.915 | | E(HARM)=0.000 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=4.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 814412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15578.432 E(kin)=3166.248 temperature=176.039 | | Etotal =-18744.680 grad(E)=20.664 E(BOND)=1476.818 E(ANGL)=929.535 | | E(DIHE)=2902.311 E(IMPR)=194.265 E(VDW )=1555.786 E(ELEC)=-25910.785 | | E(HARM)=0.000 E(CDIH)=7.364 E(NCS )=0.000 E(NOE )=100.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15578.373 E(kin)=3147.664 temperature=175.006 | | Etotal =-18726.037 grad(E)=20.787 E(BOND)=1438.940 E(ANGL)=956.077 | | E(DIHE)=2898.522 E(IMPR)=197.587 E(VDW )=1589.255 E(ELEC)=-25913.069 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=101.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.758 E(kin)=17.450 temperature=0.970 | | Etotal =18.301 grad(E)=0.149 E(BOND)=21.990 E(ANGL)=18.025 | | E(DIHE)=3.977 E(IMPR)=8.015 E(VDW )=24.638 E(ELEC)=25.243 | | E(HARM)=0.000 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=5.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15450.867 E(kin)=3172.959 temperature=176.412 | | Etotal =-18623.826 grad(E)=21.002 E(BOND)=1452.055 E(ANGL)=967.209 | | E(DIHE)=2906.078 E(IMPR)=199.650 E(VDW )=1530.525 E(ELEC)=-25783.607 | | E(HARM)=0.000 E(CDIH)=6.841 E(NCS )=0.000 E(NOE )=97.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.230 E(kin)=35.590 temperature=1.979 | | Etotal =137.229 grad(E)=0.312 E(BOND)=26.397 E(ANGL)=26.434 | | E(DIHE)=6.517 E(IMPR)=10.370 E(VDW )=50.855 E(ELEC)=134.830 | | E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=5.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 815911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15607.443 E(kin)=3169.932 temperature=176.244 | | Etotal =-18777.375 grad(E)=20.940 E(BOND)=1465.308 E(ANGL)=947.024 | | E(DIHE)=2902.519 E(IMPR)=216.508 E(VDW )=1536.384 E(ELEC)=-25954.632 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=103.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15611.099 E(kin)=3151.679 temperature=175.229 | | Etotal =-18762.778 grad(E)=20.763 E(BOND)=1433.630 E(ANGL)=952.159 | | E(DIHE)=2906.488 E(IMPR)=199.029 E(VDW )=1548.104 E(ELEC)=-25905.181 | | E(HARM)=0.000 E(CDIH)=6.603 E(NCS )=0.000 E(NOE )=96.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.644 E(kin)=15.203 temperature=0.845 | | Etotal =13.723 grad(E)=0.081 E(BOND)=19.536 E(ANGL)=14.767 | | E(DIHE)=4.319 E(IMPR)=5.966 E(VDW )=24.619 E(ELEC)=28.226 | | E(HARM)=0.000 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=5.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15490.925 E(kin)=3167.639 temperature=176.116 | | Etotal =-18658.564 grad(E)=20.942 E(BOND)=1447.449 E(ANGL)=963.446 | | E(DIHE)=2906.181 E(IMPR)=199.495 E(VDW )=1534.920 E(ELEC)=-25814.001 | | E(HARM)=0.000 E(CDIH)=6.781 E(NCS )=0.000 E(NOE )=97.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.134 E(kin)=33.056 temperature=1.838 | | Etotal =133.384 grad(E)=0.292 E(BOND)=26.109 E(ANGL)=24.921 | | E(DIHE)=6.045 E(IMPR)=9.467 E(VDW )=46.359 E(ELEC)=128.859 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=5.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : -0.01246 0.03139 -0.00638 ang. mom. [amu A/ps] :-125257.75639-198085.33443 -33297.87573 kin. ener. [Kcal/mol] : 0.42580 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16021.948 E(kin)=2721.329 temperature=151.302 | | Etotal =-18743.277 grad(E)=21.087 E(BOND)=1454.716 E(ANGL)=981.787 | | E(DIHE)=2902.519 E(IMPR)=226.437 E(VDW )=1536.384 E(ELEC)=-25954.632 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=103.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16458.563 E(kin)=2706.076 temperature=150.454 | | Etotal =-19164.639 grad(E)=19.849 E(BOND)=1415.188 E(ANGL)=886.612 | | E(DIHE)=2904.810 E(IMPR)=193.595 E(VDW )=1625.553 E(ELEC)=-26296.566 | | E(HARM)=0.000 E(CDIH)=8.285 E(NCS )=0.000 E(NOE )=97.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16315.206 E(kin)=2750.355 temperature=152.916 | | Etotal =-19065.561 grad(E)=20.059 E(BOND)=1371.867 E(ANGL)=892.647 | | E(DIHE)=2906.464 E(IMPR)=197.443 E(VDW )=1535.714 E(ELEC)=-26072.924 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=96.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.414 E(kin)=39.413 temperature=2.191 | | Etotal =105.461 grad(E)=0.317 E(BOND)=23.736 E(ANGL)=27.572 | | E(DIHE)=5.304 E(IMPR)=10.645 E(VDW )=47.107 E(ELEC)=102.243 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=4.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16627.544 E(kin)=2707.384 temperature=150.527 | | Etotal =-19334.928 grad(E)=19.358 E(BOND)=1388.118 E(ANGL)=849.664 | | E(DIHE)=2881.756 E(IMPR)=192.328 E(VDW )=1613.421 E(ELEC)=-26364.850 | | E(HARM)=0.000 E(CDIH)=7.249 E(NCS )=0.000 E(NOE )=97.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16547.016 E(kin)=2718.247 temperature=151.131 | | Etotal =-19265.262 grad(E)=19.660 E(BOND)=1358.674 E(ANGL)=868.560 | | E(DIHE)=2889.494 E(IMPR)=187.557 E(VDW )=1636.719 E(ELEC)=-26311.562 | | E(HARM)=0.000 E(CDIH)=6.654 E(NCS )=0.000 E(NOE )=98.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.400 E(kin)=17.817 temperature=0.991 | | Etotal =52.385 grad(E)=0.184 E(BOND)=25.898 E(ANGL)=18.056 | | E(DIHE)=6.334 E(IMPR)=6.126 E(VDW )=16.053 E(ELEC)=49.464 | | E(HARM)=0.000 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=5.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16431.111 E(kin)=2734.301 temperature=152.023 | | Etotal =-19165.412 grad(E)=19.860 E(BOND)=1365.270 E(ANGL)=880.604 | | E(DIHE)=2897.979 E(IMPR)=192.500 E(VDW )=1586.216 E(ELEC)=-26192.243 | | E(HARM)=0.000 E(CDIH)=6.476 E(NCS )=0.000 E(NOE )=97.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.404 E(kin)=34.542 temperature=1.920 | | Etotal =130.012 grad(E)=0.327 E(BOND)=25.701 E(ANGL)=26.233 | | E(DIHE)=10.302 E(IMPR)=9.993 E(VDW )=61.554 E(ELEC)=143.831 | | E(HARM)=0.000 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=5.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16608.941 E(kin)=2706.297 temperature=150.466 | | Etotal =-19315.238 grad(E)=19.622 E(BOND)=1349.199 E(ANGL)=832.253 | | E(DIHE)=2904.844 E(IMPR)=168.432 E(VDW )=1651.263 E(ELEC)=-26329.893 | | E(HARM)=0.000 E(CDIH)=9.377 E(NCS )=0.000 E(NOE )=99.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16636.146 E(kin)=2696.102 temperature=149.899 | | Etotal =-19332.248 grad(E)=19.509 E(BOND)=1347.218 E(ANGL)=846.587 | | E(DIHE)=2898.751 E(IMPR)=184.515 E(VDW )=1614.958 E(ELEC)=-26327.839 | | E(HARM)=0.000 E(CDIH)=7.245 E(NCS )=0.000 E(NOE )=96.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.867 E(kin)=15.791 temperature=0.878 | | Etotal =19.629 grad(E)=0.103 E(BOND)=21.551 E(ANGL)=16.790 | | E(DIHE)=8.160 E(IMPR)=7.467 E(VDW )=20.104 E(ELEC)=26.588 | | E(HARM)=0.000 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=4.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16499.456 E(kin)=2721.568 temperature=151.315 | | Etotal =-19221.024 grad(E)=19.743 E(BOND)=1359.253 E(ANGL)=869.265 | | E(DIHE)=2898.236 E(IMPR)=189.838 E(VDW )=1595.797 E(ELEC)=-26237.442 | | E(HARM)=0.000 E(CDIH)=6.732 E(NCS )=0.000 E(NOE )=97.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.982 E(kin)=34.682 temperature=1.928 | | Etotal =132.600 grad(E)=0.320 E(BOND)=25.838 E(ANGL)=28.459 | | E(DIHE)=9.648 E(IMPR)=9.966 E(VDW )=53.331 E(ELEC)=134.584 | | E(HARM)=0.000 E(CDIH)=1.394 E(NCS )=0.000 E(NOE )=5.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16626.588 E(kin)=2697.752 temperature=149.991 | | Etotal =-19324.339 grad(E)=19.544 E(BOND)=1345.451 E(ANGL)=866.933 | | E(DIHE)=2898.799 E(IMPR)=186.288 E(VDW )=1629.785 E(ELEC)=-26350.046 | | E(HARM)=0.000 E(CDIH)=6.967 E(NCS )=0.000 E(NOE )=91.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16613.302 E(kin)=2700.011 temperature=150.117 | | Etotal =-19313.313 grad(E)=19.543 E(BOND)=1347.705 E(ANGL)=858.054 | | E(DIHE)=2908.648 E(IMPR)=184.778 E(VDW )=1648.135 E(ELEC)=-26360.231 | | E(HARM)=0.000 E(CDIH)=6.461 E(NCS )=0.000 E(NOE )=93.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.977 E(kin)=15.887 temperature=0.883 | | Etotal =16.827 grad(E)=0.106 E(BOND)=24.318 E(ANGL)=13.833 | | E(DIHE)=6.101 E(IMPR)=6.877 E(VDW )=7.618 E(ELEC)=25.614 | | E(HARM)=0.000 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=5.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16527.917 E(kin)=2716.179 temperature=151.016 | | Etotal =-19244.096 grad(E)=19.693 E(BOND)=1356.366 E(ANGL)=866.462 | | E(DIHE)=2900.839 E(IMPR)=188.573 E(VDW )=1608.881 E(ELEC)=-26268.139 | | E(HARM)=0.000 E(CDIH)=6.664 E(NCS )=0.000 E(NOE )=96.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.283 E(kin)=32.440 temperature=1.804 | | Etotal =121.880 grad(E)=0.295 E(BOND)=25.953 E(ANGL)=26.054 | | E(DIHE)=9.972 E(IMPR)=9.546 E(VDW )=51.588 E(ELEC)=128.747 | | E(HARM)=0.000 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=5.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : -0.01094 -0.00069 0.00686 ang. mom. [amu A/ps] : 115476.20943 82685.24988 73358.46125 kin. ener. [Kcal/mol] : 0.06030 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17031.373 E(kin)=2253.324 temperature=125.282 | | Etotal =-19284.697 grad(E)=19.754 E(BOND)=1345.451 E(ANGL)=899.162 | | E(DIHE)=2898.799 E(IMPR)=193.701 E(VDW )=1629.785 E(ELEC)=-26350.046 | | E(HARM)=0.000 E(CDIH)=6.967 E(NCS )=0.000 E(NOE )=91.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17544.440 E(kin)=2272.164 temperature=126.329 | | Etotal =-19816.605 grad(E)=18.071 E(BOND)=1265.897 E(ANGL)=742.012 | | E(DIHE)=2906.692 E(IMPR)=156.614 E(VDW )=1698.783 E(ELEC)=-26694.139 | | E(HARM)=0.000 E(CDIH)=7.023 E(NCS )=0.000 E(NOE )=100.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17344.311 E(kin)=2310.916 temperature=128.484 | | Etotal =-19655.227 grad(E)=18.358 E(BOND)=1274.244 E(ANGL)=798.813 | | E(DIHE)=2898.478 E(IMPR)=171.528 E(VDW )=1662.509 E(ELEC)=-26562.123 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=95.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.801 E(kin)=32.201 temperature=1.790 | | Etotal =140.716 grad(E)=0.383 E(BOND)=27.976 E(ANGL)=30.964 | | E(DIHE)=5.163 E(IMPR)=9.331 E(VDW )=31.868 E(ELEC)=128.381 | | E(HARM)=0.000 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=5.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 823264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17644.340 E(kin)=2253.022 temperature=125.265 | | Etotal =-19897.362 grad(E)=17.638 E(BOND)=1276.656 E(ANGL)=730.513 | | E(DIHE)=2893.426 E(IMPR)=172.287 E(VDW )=1823.046 E(ELEC)=-26888.233 | | E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=89.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17591.839 E(kin)=2259.534 temperature=125.627 | | Etotal =-19851.373 grad(E)=17.902 E(BOND)=1253.849 E(ANGL)=758.562 | | E(DIHE)=2897.948 E(IMPR)=170.528 E(VDW )=1767.348 E(ELEC)=-26799.760 | | E(HARM)=0.000 E(CDIH)=7.193 E(NCS )=0.000 E(NOE )=92.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.519 E(kin)=16.812 temperature=0.935 | | Etotal =35.407 grad(E)=0.226 E(BOND)=24.801 E(ANGL)=16.875 | | E(DIHE)=6.008 E(IMPR)=6.298 E(VDW )=43.292 E(ELEC)=70.099 | | E(HARM)=0.000 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=5.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17468.075 E(kin)=2285.225 temperature=127.055 | | Etotal =-19753.300 grad(E)=18.130 E(BOND)=1264.047 E(ANGL)=778.687 | | E(DIHE)=2898.213 E(IMPR)=171.028 E(VDW )=1714.928 E(ELEC)=-26680.941 | | E(HARM)=0.000 E(CDIH)=6.448 E(NCS )=0.000 E(NOE )=94.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.832 E(kin)=36.329 temperature=2.020 | | Etotal =141.935 grad(E)=0.388 E(BOND)=28.335 E(ANGL)=32.044 | | E(DIHE)=5.608 E(IMPR)=7.976 E(VDW )=64.751 E(ELEC)=157.530 | | E(HARM)=0.000 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=5.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 824005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 824540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17649.105 E(kin)=2254.480 temperature=125.346 | | Etotal =-19903.586 grad(E)=17.612 E(BOND)=1273.553 E(ANGL)=779.135 | | E(DIHE)=2900.808 E(IMPR)=158.569 E(VDW )=1725.222 E(ELEC)=-26846.823 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=101.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17635.288 E(kin)=2248.708 temperature=125.025 | | Etotal =-19883.996 grad(E)=17.833 E(BOND)=1245.975 E(ANGL)=762.216 | | E(DIHE)=2896.433 E(IMPR)=163.566 E(VDW )=1763.485 E(ELEC)=-26817.374 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=95.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.618 E(kin)=16.627 temperature=0.924 | | Etotal =19.094 grad(E)=0.195 E(BOND)=24.364 E(ANGL)=17.511 | | E(DIHE)=4.499 E(IMPR)=5.932 E(VDW )=39.343 E(ELEC)=37.327 | | E(HARM)=0.000 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=2.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17523.813 E(kin)=2273.053 temperature=126.379 | | Etotal =-19796.865 grad(E)=18.031 E(BOND)=1258.023 E(ANGL)=773.197 | | E(DIHE)=2897.619 E(IMPR)=168.541 E(VDW )=1731.114 E(ELEC)=-26726.419 | | E(HARM)=0.000 E(CDIH)=6.352 E(NCS )=0.000 E(NOE )=94.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.602 E(kin)=35.614 temperature=1.980 | | Etotal =131.711 grad(E)=0.364 E(BOND)=28.385 E(ANGL)=29.104 | | E(DIHE)=5.331 E(IMPR)=8.156 E(VDW )=61.928 E(ELEC)=145.412 | | E(HARM)=0.000 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=4.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 824935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17579.968 E(kin)=2239.663 temperature=124.522 | | Etotal =-19819.631 grad(E)=18.159 E(BOND)=1305.621 E(ANGL)=774.425 | | E(DIHE)=2902.204 E(IMPR)=172.262 E(VDW )=1715.355 E(ELEC)=-26789.327 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=95.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17620.257 E(kin)=2240.248 temperature=124.555 | | Etotal =-19860.505 grad(E)=17.884 E(BOND)=1248.728 E(ANGL)=768.419 | | E(DIHE)=2903.091 E(IMPR)=170.670 E(VDW )=1730.945 E(ELEC)=-26782.075 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=94.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.718 E(kin)=14.648 temperature=0.814 | | Etotal =24.864 grad(E)=0.130 E(BOND)=24.420 E(ANGL)=13.958 | | E(DIHE)=4.826 E(IMPR)=6.594 E(VDW )=6.174 E(ELEC)=27.481 | | E(HARM)=0.000 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=3.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17547.924 E(kin)=2264.852 temperature=125.923 | | Etotal =-19812.775 grad(E)=17.994 E(BOND)=1255.699 E(ANGL)=772.002 | | E(DIHE)=2898.987 E(IMPR)=169.073 E(VDW )=1731.072 E(ELEC)=-26740.333 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=94.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.694 E(kin)=34.737 temperature=1.931 | | Etotal =118.003 grad(E)=0.328 E(BOND)=27.741 E(ANGL)=26.235 | | E(DIHE)=5.722 E(IMPR)=7.849 E(VDW )=53.720 E(ELEC)=128.950 | | E(HARM)=0.000 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=4.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.01129 0.00207 -0.00483 ang. mom. [amu A/ps] : 23239.62197 -1825.36508 -1093.85217 kin. ener. [Kcal/mol] : 0.05595 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18000.364 E(kin)=1793.573 temperature=99.720 | | Etotal =-19793.937 grad(E)=18.277 E(BOND)=1305.621 E(ANGL)=800.119 | | E(DIHE)=2902.204 E(IMPR)=172.262 E(VDW )=1715.355 E(ELEC)=-26789.327 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=95.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 826631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 827441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18518.041 E(kin)=1822.916 temperature=101.352 | | Etotal =-20340.957 grad(E)=16.301 E(BOND)=1168.397 E(ANGL)=669.862 | | E(DIHE)=2898.196 E(IMPR)=151.071 E(VDW )=1756.471 E(ELEC)=-27077.868 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=87.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18334.234 E(kin)=1861.809 temperature=103.514 | | Etotal =-20196.043 grad(E)=16.701 E(BOND)=1168.423 E(ANGL)=686.569 | | E(DIHE)=2904.292 E(IMPR)=153.809 E(VDW )=1730.486 E(ELEC)=-26936.977 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=92.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.579 E(kin)=39.429 temperature=2.192 | | Etotal =129.911 grad(E)=0.420 E(BOND)=29.055 E(ANGL)=32.315 | | E(DIHE)=4.315 E(IMPR)=4.925 E(VDW )=17.874 E(ELEC)=99.173 | | E(HARM)=0.000 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=3.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 828458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18616.184 E(kin)=1816.591 temperature=101.000 | | Etotal =-20432.775 grad(E)=15.717 E(BOND)=1151.366 E(ANGL)=643.631 | | E(DIHE)=2902.244 E(IMPR)=142.688 E(VDW )=1910.228 E(ELEC)=-27274.846 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=87.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18584.452 E(kin)=1809.735 temperature=100.619 | | Etotal =-20394.188 grad(E)=16.153 E(BOND)=1148.954 E(ANGL)=668.634 | | E(DIHE)=2902.615 E(IMPR)=143.152 E(VDW )=1863.244 E(ELEC)=-27220.556 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=94.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.547 E(kin)=16.773 temperature=0.933 | | Etotal =24.733 grad(E)=0.232 E(BOND)=21.951 E(ANGL)=16.494 | | E(DIHE)=2.871 E(IMPR)=5.353 E(VDW )=51.463 E(ELEC)=71.449 | | E(HARM)=0.000 E(CDIH)=0.702 E(NCS )=0.000 E(NOE )=3.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18459.343 E(kin)=1835.772 temperature=102.066 | | Etotal =-20295.115 grad(E)=16.427 E(BOND)=1158.689 E(ANGL)=677.602 | | E(DIHE)=2903.453 E(IMPR)=148.481 E(VDW )=1796.865 E(ELEC)=-27078.766 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=93.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.521 E(kin)=39.949 temperature=2.221 | | Etotal =136.233 grad(E)=0.436 E(BOND)=27.528 E(ANGL)=27.177 | | E(DIHE)=3.759 E(IMPR)=7.406 E(VDW )=76.747 E(ELEC)=166.055 | | E(HARM)=0.000 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=3.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 829597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 830483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18629.684 E(kin)=1797.928 temperature=99.962 | | Etotal =-20427.612 grad(E)=16.074 E(BOND)=1148.113 E(ANGL)=646.127 | | E(DIHE)=2903.733 E(IMPR)=139.932 E(VDW )=1866.786 E(ELEC)=-27232.602 | | E(HARM)=0.000 E(CDIH)=6.270 E(NCS )=0.000 E(NOE )=94.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18621.764 E(kin)=1800.368 temperature=100.098 | | Etotal =-20422.132 grad(E)=16.085 E(BOND)=1147.880 E(ANGL)=653.678 | | E(DIHE)=2904.843 E(IMPR)=144.997 E(VDW )=1895.255 E(ELEC)=-27265.931 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=91.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.761 E(kin)=12.971 temperature=0.721 | | Etotal =16.386 grad(E)=0.199 E(BOND)=19.132 E(ANGL)=14.396 | | E(DIHE)=3.124 E(IMPR)=4.810 E(VDW )=18.053 E(ELEC)=21.776 | | E(HARM)=0.000 E(CDIH)=0.919 E(NCS )=0.000 E(NOE )=6.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18513.483 E(kin)=1823.971 temperature=101.410 | | Etotal =-20337.454 grad(E)=16.313 E(BOND)=1155.086 E(ANGL)=669.627 | | E(DIHE)=2903.917 E(IMPR)=147.319 E(VDW )=1829.662 E(ELEC)=-27141.154 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=92.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.279 E(kin)=37.398 temperature=2.079 | | Etotal =126.679 grad(E)=0.407 E(BOND)=25.557 E(ANGL)=26.242 | | E(DIHE)=3.620 E(IMPR)=6.854 E(VDW )=78.655 E(ELEC)=162.252 | | E(HARM)=0.000 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=4.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 830998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18596.411 E(kin)=1796.874 temperature=99.904 | | Etotal =-20393.285 grad(E)=16.140 E(BOND)=1159.616 E(ANGL)=696.542 | | E(DIHE)=2894.784 E(IMPR)=143.221 E(VDW )=1807.464 E(ELEC)=-27188.861 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=88.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18615.468 E(kin)=1794.673 temperature=99.781 | | Etotal =-20410.141 grad(E)=16.074 E(BOND)=1146.091 E(ANGL)=663.070 | | E(DIHE)=2899.087 E(IMPR)=142.910 E(VDW )=1839.571 E(ELEC)=-27200.240 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=93.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.134 E(kin)=12.516 temperature=0.696 | | Etotal =20.187 grad(E)=0.112 E(BOND)=19.162 E(ANGL)=13.265 | | E(DIHE)=2.500 E(IMPR)=3.204 E(VDW )=15.370 E(ELEC)=32.059 | | E(HARM)=0.000 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=2.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18538.980 E(kin)=1816.646 temperature=101.003 | | Etotal =-20355.626 grad(E)=16.253 E(BOND)=1152.837 E(ANGL)=667.988 | | E(DIHE)=2902.709 E(IMPR)=146.217 E(VDW )=1832.139 E(ELEC)=-27155.926 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=92.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.238 E(kin)=35.342 temperature=1.965 | | Etotal =114.579 grad(E)=0.372 E(BOND)=24.430 E(ANGL)=23.844 | | E(DIHE)=3.971 E(IMPR)=6.438 E(VDW )=68.684 E(ELEC)=143.721 | | E(HARM)=0.000 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=4.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.01575 0.01751 -0.01474 ang. mom. [amu A/ps] : -52722.82079 31011.89300 46202.18048 kin. ener. [Kcal/mol] : 0.27827 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19034.682 E(kin)=1358.603 temperature=75.536 | | Etotal =-20393.285 grad(E)=16.140 E(BOND)=1159.616 E(ANGL)=696.542 | | E(DIHE)=2894.784 E(IMPR)=143.221 E(VDW )=1807.464 E(ELEC)=-27188.861 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=88.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 831913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19518.338 E(kin)=1368.328 temperature=76.077 | | Etotal =-20886.666 grad(E)=13.930 E(BOND)=1031.643 E(ANGL)=570.160 | | E(DIHE)=2891.860 E(IMPR)=129.451 E(VDW )=1898.199 E(ELEC)=-27506.517 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=92.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19343.164 E(kin)=1407.478 temperature=78.254 | | Etotal =-20750.641 grad(E)=14.419 E(BOND)=1052.572 E(ANGL)=586.087 | | E(DIHE)=2895.617 E(IMPR)=128.185 E(VDW )=1826.576 E(ELEC)=-27333.891 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=89.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.324 E(kin)=33.978 temperature=1.889 | | Etotal =120.922 grad(E)=0.436 E(BOND)=25.202 E(ANGL)=23.628 | | E(DIHE)=3.047 E(IMPR)=5.076 E(VDW )=33.868 E(ELEC)=106.519 | | E(HARM)=0.000 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=3.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 832816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19603.964 E(kin)=1359.784 temperature=75.602 | | Etotal =-20963.748 grad(E)=13.670 E(BOND)=1045.950 E(ANGL)=548.000 | | E(DIHE)=2885.349 E(IMPR)=120.496 E(VDW )=1961.804 E(ELEC)=-27621.726 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=92.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19573.214 E(kin)=1359.076 temperature=75.563 | | Etotal =-20932.290 grad(E)=13.876 E(BOND)=1036.011 E(ANGL)=555.157 | | E(DIHE)=2890.055 E(IMPR)=124.654 E(VDW )=1939.781 E(ELEC)=-27575.405 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=92.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.023 E(kin)=13.250 temperature=0.737 | | Etotal =22.995 grad(E)=0.225 E(BOND)=19.442 E(ANGL)=10.113 | | E(DIHE)=2.504 E(IMPR)=3.440 E(VDW )=16.826 E(ELEC)=33.392 | | E(HARM)=0.000 E(CDIH)=0.900 E(NCS )=0.000 E(NOE )=2.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19458.189 E(kin)=1383.277 temperature=76.908 | | Etotal =-20841.466 grad(E)=14.148 E(BOND)=1044.292 E(ANGL)=570.622 | | E(DIHE)=2892.836 E(IMPR)=126.419 E(VDW )=1883.178 E(ELEC)=-27454.648 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=90.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.114 E(kin)=35.365 temperature=1.966 | | Etotal =125.795 grad(E)=0.441 E(BOND)=23.982 E(ANGL)=23.863 | | E(DIHE)=3.939 E(IMPR)=4.681 E(VDW )=62.601 E(ELEC)=144.267 | | E(HARM)=0.000 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=3.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 833331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19593.812 E(kin)=1357.306 temperature=75.464 | | Etotal =-20951.118 grad(E)=13.700 E(BOND)=1036.179 E(ANGL)=568.798 | | E(DIHE)=2897.841 E(IMPR)=120.221 E(VDW )=1937.349 E(ELEC)=-27601.455 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=85.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19606.940 E(kin)=1347.764 temperature=74.934 | | Etotal =-20954.704 grad(E)=13.787 E(BOND)=1031.610 E(ANGL)=559.320 | | E(DIHE)=2892.746 E(IMPR)=122.745 E(VDW )=1976.231 E(ELEC)=-27632.755 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=91.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.508 E(kin)=9.892 temperature=0.550 | | Etotal =12.165 grad(E)=0.134 E(BOND)=16.623 E(ANGL)=10.241 | | E(DIHE)=4.612 E(IMPR)=5.306 E(VDW )=13.729 E(ELEC)=18.914 | | E(HARM)=0.000 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=3.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19507.772 E(kin)=1371.440 temperature=76.250 | | Etotal =-20879.212 grad(E)=14.027 E(BOND)=1040.065 E(ANGL)=566.855 | | E(DIHE)=2892.806 E(IMPR)=125.194 E(VDW )=1914.196 E(ELEC)=-27514.017 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=90.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.530 E(kin)=33.863 temperature=1.883 | | Etotal =115.968 grad(E)=0.405 E(BOND)=22.611 E(ANGL)=21.047 | | E(DIHE)=4.175 E(IMPR)=5.196 E(VDW )=67.821 E(ELEC)=145.065 | | E(HARM)=0.000 E(CDIH)=1.007 E(NCS )=0.000 E(NOE )=3.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 833889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19573.143 E(kin)=1344.234 temperature=74.738 | | Etotal =-20917.378 grad(E)=13.883 E(BOND)=1060.049 E(ANGL)=590.053 | | E(DIHE)=2888.057 E(IMPR)=129.710 E(VDW )=1838.074 E(ELEC)=-27520.945 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=93.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19583.526 E(kin)=1346.228 temperature=74.848 | | Etotal =-20929.754 grad(E)=13.842 E(BOND)=1030.269 E(ANGL)=567.191 | | E(DIHE)=2896.743 E(IMPR)=124.864 E(VDW )=1884.056 E(ELEC)=-27526.689 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=89.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.122 E(kin)=5.516 temperature=0.307 | | Etotal =7.164 grad(E)=0.068 E(BOND)=17.630 E(ANGL)=10.031 | | E(DIHE)=4.172 E(IMPR)=3.750 E(VDW )=31.262 E(ELEC)=40.745 | | E(HARM)=0.000 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=2.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19526.711 E(kin)=1365.137 temperature=75.900 | | Etotal =-20891.848 grad(E)=13.981 E(BOND)=1037.616 E(ANGL)=566.939 | | E(DIHE)=2893.790 E(IMPR)=125.112 E(VDW )=1906.661 E(ELEC)=-27517.185 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=90.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.256 E(kin)=31.413 temperature=1.747 | | Etotal =102.850 grad(E)=0.362 E(BOND)=21.890 E(ANGL)=18.905 | | E(DIHE)=4.509 E(IMPR)=4.877 E(VDW )=62.164 E(ELEC)=127.389 | | E(HARM)=0.000 E(CDIH)=1.020 E(NCS )=0.000 E(NOE )=3.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : -0.01970 0.01014 0.00487 ang. mom. [amu A/ps] : -2487.62028 -67606.41776 90517.19918 kin. ener. [Kcal/mol] : 0.18553 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20006.353 E(kin)=911.025 temperature=50.652 | | Etotal =-20917.378 grad(E)=13.883 E(BOND)=1060.049 E(ANGL)=590.053 | | E(DIHE)=2888.057 E(IMPR)=129.710 E(VDW )=1838.074 E(ELEC)=-27520.945 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=93.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 834244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20496.580 E(kin)=913.409 temperature=50.784 | | Etotal =-21409.988 grad(E)=11.418 E(BOND)=964.593 E(ANGL)=485.739 | | E(DIHE)=2885.647 E(IMPR)=102.352 E(VDW )=1923.666 E(ELEC)=-27862.035 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=86.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20321.135 E(kin)=958.825 temperature=53.309 | | Etotal =-21279.959 grad(E)=11.842 E(BOND)=950.621 E(ANGL)=487.528 | | E(DIHE)=2888.833 E(IMPR)=109.385 E(VDW )=1861.025 E(ELEC)=-27669.203 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=88.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.803 E(kin)=34.610 temperature=1.924 | | Etotal =121.088 grad(E)=0.563 E(BOND)=27.320 E(ANGL)=24.128 | | E(DIHE)=3.574 E(IMPR)=5.164 E(VDW )=35.610 E(ELEC)=120.618 | | E(HARM)=0.000 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=1.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 835210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20572.737 E(kin)=900.596 temperature=50.072 | | Etotal =-21473.333 grad(E)=10.915 E(BOND)=944.119 E(ANGL)=446.456 | | E(DIHE)=2882.562 E(IMPR)=104.744 E(VDW )=2032.435 E(ELEC)=-27976.969 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=90.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20546.161 E(kin)=907.863 temperature=50.476 | | Etotal =-21454.024 grad(E)=11.175 E(BOND)=935.051 E(ANGL)=458.436 | | E(DIHE)=2883.132 E(IMPR)=101.551 E(VDW )=2018.673 E(ELEC)=-27943.545 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=89.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.569 E(kin)=11.230 temperature=0.624 | | Etotal =19.892 grad(E)=0.218 E(BOND)=23.852 E(ANGL)=13.347 | | E(DIHE)=3.683 E(IMPR)=3.394 E(VDW )=35.484 E(ELEC)=54.222 | | E(HARM)=0.000 E(CDIH)=0.519 E(NCS )=0.000 E(NOE )=1.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20433.648 E(kin)=933.344 temperature=51.893 | | Etotal =-21366.992 grad(E)=11.509 E(BOND)=942.836 E(ANGL)=472.982 | | E(DIHE)=2885.982 E(IMPR)=105.468 E(VDW )=1939.849 E(ELEC)=-27806.374 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=88.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.800 E(kin)=36.211 temperature=2.013 | | Etotal =122.897 grad(E)=0.542 E(BOND)=26.800 E(ANGL)=24.326 | | E(DIHE)=4.615 E(IMPR)=5.868 E(VDW )=86.468 E(ELEC)=166.013 | | E(HARM)=0.000 E(CDIH)=0.601 E(NCS )=0.000 E(NOE )=1.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 835980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 836610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20568.266 E(kin)=909.912 temperature=50.590 | | Etotal =-21478.178 grad(E)=10.878 E(BOND)=914.823 E(ANGL)=448.093 | | E(DIHE)=2880.064 E(IMPR)=100.964 E(VDW )=2000.401 E(ELEC)=-27920.367 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=91.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20574.370 E(kin)=899.054 temperature=49.986 | | Etotal =-21473.424 grad(E)=11.090 E(BOND)=932.737 E(ANGL)=456.029 | | E(DIHE)=2881.276 E(IMPR)=100.600 E(VDW )=2021.914 E(ELEC)=-27958.740 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=88.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.890 E(kin)=7.621 temperature=0.424 | | Etotal =8.804 grad(E)=0.166 E(BOND)=24.196 E(ANGL)=10.849 | | E(DIHE)=2.767 E(IMPR)=3.067 E(VDW )=5.836 E(ELEC)=24.385 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=2.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20480.555 E(kin)=921.914 temperature=51.257 | | Etotal =-21402.469 grad(E)=11.369 E(BOND)=939.470 E(ANGL)=467.331 | | E(DIHE)=2884.413 E(IMPR)=103.845 E(VDW )=1967.204 E(ELEC)=-27857.163 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=88.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.762 E(kin)=33.983 temperature=1.889 | | Etotal =112.304 grad(E)=0.494 E(BOND)=26.394 E(ANGL)=22.307 | | E(DIHE)=4.655 E(IMPR)=5.600 E(VDW )=80.576 E(ELEC)=154.048 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=2.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 838036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20540.269 E(kin)=889.921 temperature=49.478 | | Etotal =-21430.190 grad(E)=11.300 E(BOND)=931.652 E(ANGL)=460.489 | | E(DIHE)=2881.352 E(IMPR)=107.619 E(VDW )=1932.399 E(ELEC)=-27835.741 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=88.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20551.678 E(kin)=895.648 temperature=49.797 | | Etotal =-21447.326 grad(E)=11.164 E(BOND)=933.070 E(ANGL)=459.411 | | E(DIHE)=2883.192 E(IMPR)=101.966 E(VDW )=1963.845 E(ELEC)=-27881.966 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=88.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.863 E(kin)=5.769 temperature=0.321 | | Etotal =9.516 grad(E)=0.088 E(BOND)=20.094 E(ANGL)=6.981 | | E(DIHE)=1.996 E(IMPR)=2.566 E(VDW )=24.638 E(ELEC)=33.693 | | E(HARM)=0.000 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=2.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20498.336 E(kin)=915.348 temperature=50.892 | | Etotal =-21413.683 grad(E)=11.318 E(BOND)=937.870 E(ANGL)=465.351 | | E(DIHE)=2884.108 E(IMPR)=103.375 E(VDW )=1966.364 E(ELEC)=-27863.363 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=88.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.490 E(kin)=31.683 temperature=1.762 | | Etotal =99.293 grad(E)=0.439 E(BOND)=25.122 E(ANGL)=19.928 | | E(DIHE)=4.187 E(IMPR)=5.082 E(VDW )=70.875 E(ELEC)=134.897 | | E(HARM)=0.000 E(CDIH)=0.732 E(NCS )=0.000 E(NOE )=2.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 SELRPN: 979 atoms have been selected out of 6034 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 SELRPN: 6034 atoms have been selected out of 6034 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 SELRPN: 10 atoms have been selected out of 6034 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 SELRPN: 7 atoms have been selected out of 6034 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 SELRPN: 12 atoms have been selected out of 6034 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 SELRPN: 5 atoms have been selected out of 6034 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 119 atoms have been selected out of 6034 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 SELRPN: 124 atoms have been selected out of 6034 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6034 atoms have been selected out of 6034 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18102 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : -0.00264 -0.00782 0.00828 ang. mom. [amu A/ps] : -7651.59256 1869.92716 -17809.97184 kin. ener. [Kcal/mol] : 0.04929 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20973.490 E(kin)=456.699 temperature=25.392 | | Etotal =-21430.190 grad(E)=11.300 E(BOND)=931.652 E(ANGL)=460.489 | | E(DIHE)=2881.352 E(IMPR)=107.619 E(VDW )=1932.399 E(ELEC)=-27835.741 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=88.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21464.629 E(kin)=468.782 temperature=26.064 | | Etotal =-21933.410 grad(E)=7.806 E(BOND)=815.135 E(ANGL)=359.266 | | E(DIHE)=2875.037 E(IMPR)=81.992 E(VDW )=2021.263 E(ELEC)=-28178.439 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=87.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21289.945 E(kin)=509.435 temperature=28.324 | | Etotal =-21799.380 grad(E)=8.504 E(BOND)=841.188 E(ANGL)=382.959 | | E(DIHE)=2878.105 E(IMPR)=86.185 E(VDW )=1948.956 E(ELEC)=-28028.178 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=87.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.958 E(kin)=34.581 temperature=1.923 | | Etotal =118.145 grad(E)=0.710 E(BOND)=19.446 E(ANGL)=22.067 | | E(DIHE)=2.358 E(IMPR)=4.492 E(VDW )=35.646 E(ELEC)=107.973 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=1.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 838885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21531.083 E(kin)=454.528 temperature=25.271 | | Etotal =-21985.611 grad(E)=7.419 E(BOND)=832.288 E(ANGL)=345.167 | | E(DIHE)=2879.037 E(IMPR)=80.167 E(VDW )=2093.619 E(ELEC)=-28304.888 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=86.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21503.291 E(kin)=457.274 temperature=25.424 | | Etotal =-21960.565 grad(E)=7.662 E(BOND)=824.792 E(ANGL)=358.522 | | E(DIHE)=2877.502 E(IMPR)=79.693 E(VDW )=2071.199 E(ELEC)=-28262.364 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=86.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.295 E(kin)=8.438 temperature=0.469 | | Etotal =18.558 grad(E)=0.253 E(BOND)=8.380 E(ANGL)=8.749 | | E(DIHE)=1.580 E(IMPR)=2.232 E(VDW )=19.781 E(ELEC)=34.592 | | E(HARM)=0.000 E(CDIH)=0.467 E(NCS )=0.000 E(NOE )=2.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21396.618 E(kin)=483.354 temperature=26.874 | | Etotal =-21879.972 grad(E)=8.083 E(BOND)=832.990 E(ANGL)=370.740 | | E(DIHE)=2877.803 E(IMPR)=82.939 E(VDW )=2010.077 E(ELEC)=-28145.271 | | E(HARM)=0.000 E(CDIH)=3.498 E(NCS )=0.000 E(NOE )=87.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.482 E(kin)=36.245 temperature=2.015 | | Etotal =116.818 grad(E)=0.679 E(BOND)=17.070 E(ANGL)=20.761 | | E(DIHE)=2.030 E(IMPR)=4.808 E(VDW )=67.578 E(ELEC)=141.909 | | E(HARM)=0.000 E(CDIH)=0.575 E(NCS )=0.000 E(NOE )=1.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 839708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21520.337 E(kin)=453.606 temperature=25.220 | | Etotal =-21973.944 grad(E)=7.544 E(BOND)=824.801 E(ANGL)=373.109 | | E(DIHE)=2882.622 E(IMPR)=78.117 E(VDW )=2047.259 E(ELEC)=-28267.623 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=85.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21530.125 E(kin)=448.408 temperature=24.931 | | Etotal =-21978.533 grad(E)=7.553 E(BOND)=823.368 E(ANGL)=358.717 | | E(DIHE)=2879.400 E(IMPR)=79.446 E(VDW )=2084.401 E(ELEC)=-28294.411 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=87.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.380 E(kin)=5.462 temperature=0.304 | | Etotal =7.511 grad(E)=0.123 E(BOND)=7.281 E(ANGL)=9.020 | | E(DIHE)=2.051 E(IMPR)=2.049 E(VDW )=19.963 E(ELEC)=22.291 | | E(HARM)=0.000 E(CDIH)=0.275 E(NCS )=0.000 E(NOE )=1.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21441.120 E(kin)=471.705 temperature=26.226 | | Etotal =-21912.826 grad(E)=7.906 E(BOND)=829.783 E(ANGL)=366.733 | | E(DIHE)=2878.335 E(IMPR)=81.775 E(VDW )=2034.852 E(ELEC)=-28194.984 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=87.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.346 E(kin)=34.017 temperature=1.891 | | Etotal =106.185 grad(E)=0.612 E(BOND)=15.248 E(ANGL)=18.617 | | E(DIHE)=2.171 E(IMPR)=4.418 E(VDW )=66.370 E(ELEC)=136.139 | | E(HARM)=0.000 E(CDIH)=0.619 E(NCS )=0.000 E(NOE )=1.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 840060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21491.202 E(kin)=436.344 temperature=24.260 | | Etotal =-21927.545 grad(E)=7.995 E(BOND)=838.752 E(ANGL)=374.467 | | E(DIHE)=2887.480 E(IMPR)=84.327 E(VDW )=1981.167 E(ELEC)=-28184.425 | | E(HARM)=0.000 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=87.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21507.647 E(kin)=445.921 temperature=24.793 | | Etotal =-21953.568 grad(E)=7.646 E(BOND)=820.656 E(ANGL)=358.960 | | E(DIHE)=2885.580 E(IMPR)=80.364 E(VDW )=2009.596 E(ELEC)=-28199.068 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=87.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.410 E(kin)=4.308 temperature=0.240 | | Etotal =10.151 grad(E)=0.141 E(BOND)=8.995 E(ANGL)=5.814 | | E(DIHE)=1.648 E(IMPR)=2.056 E(VDW )=25.101 E(ELEC)=34.913 | | E(HARM)=0.000 E(CDIH)=0.389 E(NCS )=0.000 E(NOE )=1.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21457.752 E(kin)=465.259 temperature=25.868 | | Etotal =-21923.011 grad(E)=7.841 E(BOND)=827.501 E(ANGL)=364.790 | | E(DIHE)=2880.147 E(IMPR)=81.422 E(VDW )=2028.538 E(ELEC)=-28196.005 | | E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=87.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.456 E(kin)=31.578 temperature=1.756 | | Etotal =93.773 grad(E)=0.547 E(BOND)=14.499 E(ANGL)=16.725 | | E(DIHE)=3.749 E(IMPR)=4.009 E(VDW )=59.840 E(ELEC)=119.199 | | E(HARM)=0.000 E(CDIH)=0.583 E(NCS )=0.000 E(NOE )=1.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.92305 -37.10611 -3.87701 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 0.000000E+00 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end POWELL: number of degrees of freedom= 18102 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21927.545 grad(E)=7.995 E(BOND)=838.752 E(ANGL)=374.467 | | E(DIHE)=2887.480 E(IMPR)=84.327 E(VDW )=1981.167 E(ELEC)=-28184.425 | | E(HARM)=0.000 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=87.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21935.424 grad(E)=7.764 E(BOND)=834.824 E(ANGL)=370.875 | | E(DIHE)=2887.465 E(IMPR)=83.658 E(VDW )=1981.091 E(ELEC)=-28183.968 | | E(HARM)=0.000 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=87.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21995.862 grad(E)=5.808 E(BOND)=803.479 E(ANGL)=343.574 | | E(DIHE)=2887.363 E(IMPR)=78.901 E(VDW )=1980.483 E(ELEC)=-28179.857 | | E(HARM)=0.000 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=87.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-22064.928 grad(E)=4.339 E(BOND)=754.812 E(ANGL)=315.073 | | E(DIHE)=2887.423 E(IMPR)=77.450 E(VDW )=1979.541 E(ELEC)=-28168.751 | | E(HARM)=0.000 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=87.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-22088.972 grad(E)=6.476 E(BOND)=728.759 E(ANGL)=307.714 | | E(DIHE)=2887.148 E(IMPR)=87.981 E(VDW )=1978.336 E(ELEC)=-28168.231 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=86.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-22093.709 grad(E)=4.437 E(BOND)=734.219 E(ANGL)=309.256 | | E(DIHE)=2887.203 E(IMPR)=75.992 E(VDW )=1978.637 E(ELEC)=-28168.381 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=87.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-22128.878 grad(E)=2.349 E(BOND)=719.791 E(ANGL)=302.109 | | E(DIHE)=2886.526 E(IMPR)=68.086 E(VDW )=1977.219 E(ELEC)=-28171.840 | | E(HARM)=0.000 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=86.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-22130.693 grad(E)=2.740 E(BOND)=719.168 E(ANGL)=301.565 | | E(DIHE)=2886.367 E(IMPR)=68.911 E(VDW )=1976.898 E(ELEC)=-28172.825 | | E(HARM)=0.000 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=86.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-22143.767 grad(E)=2.898 E(BOND)=716.349 E(ANGL)=298.579 | | E(DIHE)=2886.153 E(IMPR)=67.825 E(VDW )=1975.339 E(ELEC)=-28176.961 | | E(HARM)=0.000 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=86.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-22143.837 grad(E)=2.694 E(BOND)=716.404 E(ANGL)=298.682 | | E(DIHE)=2886.164 E(IMPR)=67.189 E(VDW )=1975.439 E(ELEC)=-28176.680 | | E(HARM)=0.000 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=86.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-22157.076 grad(E)=2.744 E(BOND)=713.348 E(ANGL)=294.975 | | E(DIHE)=2886.290 E(IMPR)=67.954 E(VDW )=1973.071 E(ELEC)=-28181.434 | | E(HARM)=0.000 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=86.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-22157.099 grad(E)=2.859 E(BOND)=713.325 E(ANGL)=294.877 | | E(DIHE)=2886.297 E(IMPR)=68.353 E(VDW )=1972.975 E(ELEC)=-28181.638 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=86.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-22175.188 grad(E)=1.734 E(BOND)=711.431 E(ANGL)=291.082 | | E(DIHE)=2886.207 E(IMPR)=64.497 E(VDW )=1969.974 E(ELEC)=-28187.042 | | E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=86.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-22177.951 grad(E)=2.181 E(BOND)=712.744 E(ANGL)=290.320 | | E(DIHE)=2886.202 E(IMPR)=65.795 E(VDW )=1968.440 E(ELEC)=-28190.120 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=86.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-22193.467 grad(E)=1.893 E(BOND)=710.695 E(ANGL)=286.597 | | E(DIHE)=2885.868 E(IMPR)=65.515 E(VDW )=1965.802 E(ELEC)=-28196.950 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=86.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-22194.779 grad(E)=2.485 E(BOND)=711.643 E(ANGL)=286.115 | | E(DIHE)=2885.764 E(IMPR)=67.152 E(VDW )=1964.914 E(ELEC)=-28199.577 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=86.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-22209.806 grad(E)=3.196 E(BOND)=714.519 E(ANGL)=283.183 | | E(DIHE)=2885.662 E(IMPR)=69.859 E(VDW )=1962.367 E(ELEC)=-28214.767 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=86.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-22209.976 grad(E)=2.882 E(BOND)=713.946 E(ANGL)=283.256 | | E(DIHE)=2885.666 E(IMPR)=68.572 E(VDW )=1962.561 E(ELEC)=-28213.321 | | E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=86.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-22227.533 grad(E)=2.095 E(BOND)=716.626 E(ANGL)=282.363 | | E(DIHE)=2885.611 E(IMPR)=66.855 E(VDW )=1961.068 E(ELEC)=-28229.339 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=86.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-22227.963 grad(E)=2.419 E(BOND)=717.823 E(ANGL)=282.746 | | E(DIHE)=2885.617 E(IMPR)=67.895 E(VDW )=1960.908 E(ELEC)=-28232.254 | | E(HARM)=0.000 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=86.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-22240.159 grad(E)=2.707 E(BOND)=718.980 E(ANGL)=282.119 | | E(DIHE)=2885.135 E(IMPR)=68.422 E(VDW )=1960.931 E(ELEC)=-28244.992 | | E(HARM)=0.000 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=86.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-22240.178 grad(E)=2.604 E(BOND)=718.819 E(ANGL)=282.093 | | E(DIHE)=2885.151 E(IMPR)=68.118 E(VDW )=1960.916 E(ELEC)=-28244.519 | | E(HARM)=0.000 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=86.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-22247.711 grad(E)=2.646 E(BOND)=721.708 E(ANGL)=281.274 | | E(DIHE)=2884.719 E(IMPR)=68.833 E(VDW )=1961.840 E(ELEC)=-28255.448 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=86.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-22249.007 grad(E)=1.772 E(BOND)=720.137 E(ANGL)=281.143 | | E(DIHE)=2884.831 E(IMPR)=66.503 E(VDW )=1961.503 E(ELEC)=-28252.426 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=86.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-22255.058 grad(E)=1.211 E(BOND)=719.183 E(ANGL)=279.834 | | E(DIHE)=2884.874 E(IMPR)=64.920 E(VDW )=1962.025 E(ELEC)=-28255.205 | | E(HARM)=0.000 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=86.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-22256.862 grad(E)=1.657 E(BOND)=719.353 E(ANGL)=279.271 | | E(DIHE)=2884.942 E(IMPR)=65.387 E(VDW )=1962.598 E(ELEC)=-28257.756 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=86.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-22264.479 grad(E)=2.030 E(BOND)=717.859 E(ANGL)=278.344 | | E(DIHE)=2884.749 E(IMPR)=65.462 E(VDW )=1963.786 E(ELEC)=-28263.803 | | E(HARM)=0.000 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=86.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22264.573 grad(E)=2.273 E(BOND)=717.842 E(ANGL)=278.350 | | E(DIHE)=2884.729 E(IMPR)=65.999 E(VDW )=1963.956 E(ELEC)=-28264.552 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=86.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-22273.371 grad(E)=1.573 E(BOND)=717.044 E(ANGL)=278.882 | | E(DIHE)=2884.317 E(IMPR)=64.437 E(VDW )=1965.606 E(ELEC)=-28272.561 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=86.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-22273.550 grad(E)=1.793 E(BOND)=717.170 E(ANGL)=279.168 | | E(DIHE)=2884.257 E(IMPR)=64.928 E(VDW )=1965.919 E(ELEC)=-28273.872 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=86.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-22281.550 grad(E)=1.106 E(BOND)=715.333 E(ANGL)=279.469 | | E(DIHE)=2883.873 E(IMPR)=63.318 E(VDW )=1967.303 E(ELEC)=-28279.685 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=86.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-22283.391 grad(E)=1.389 E(BOND)=715.545 E(ANGL)=280.509 | | E(DIHE)=2883.608 E(IMPR)=63.671 E(VDW )=1968.524 E(ELEC)=-28284.102 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=86.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-22289.599 grad(E)=1.363 E(BOND)=714.029 E(ANGL)=279.258 | | E(DIHE)=2883.027 E(IMPR)=63.357 E(VDW )=1970.243 E(ELEC)=-28288.384 | | E(HARM)=0.000 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=86.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-22289.615 grad(E)=1.435 E(BOND)=714.048 E(ANGL)=279.249 | | E(DIHE)=2882.998 E(IMPR)=63.485 E(VDW )=1970.345 E(ELEC)=-28288.616 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=86.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-22294.089 grad(E)=2.387 E(BOND)=713.414 E(ANGL)=277.927 | | E(DIHE)=2882.658 E(IMPR)=65.569 E(VDW )=1972.355 E(ELEC)=-28294.951 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=86.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-22294.473 grad(E)=1.837 E(BOND)=713.322 E(ANGL)=278.064 | | E(DIHE)=2882.728 E(IMPR)=64.178 E(VDW )=1971.884 E(ELEC)=-28293.566 | | E(HARM)=0.000 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=86.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-22300.560 grad(E)=1.352 E(BOND)=713.740 E(ANGL)=277.625 | | E(DIHE)=2882.507 E(IMPR)=63.148 E(VDW )=1973.556 E(ELEC)=-28300.165 | | E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=86.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-22300.976 grad(E)=1.698 E(BOND)=714.259 E(ANGL)=277.731 | | E(DIHE)=2882.440 E(IMPR)=63.728 E(VDW )=1974.176 E(ELEC)=-28302.391 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=86.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-22306.303 grad(E)=1.703 E(BOND)=716.155 E(ANGL)=278.642 | | E(DIHE)=2881.902 E(IMPR)=63.541 E(VDW )=1976.353 E(ELEC)=-28312.176 | | E(HARM)=0.000 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=87.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-22306.311 grad(E)=1.636 E(BOND)=716.045 E(ANGL)=278.581 | | E(DIHE)=2881.922 E(IMPR)=63.404 E(VDW )=1976.262 E(ELEC)=-28311.797 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=87.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-22311.950 grad(E)=1.332 E(BOND)=717.715 E(ANGL)=279.168 | | E(DIHE)=2881.324 E(IMPR)=63.001 E(VDW )=1978.422 E(ELEC)=-28320.979 | | E(HARM)=0.000 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=87.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-22312.055 grad(E)=1.520 E(BOND)=718.167 E(ANGL)=279.373 | | E(DIHE)=2881.234 E(IMPR)=63.374 E(VDW )=1978.786 E(ELEC)=-28322.416 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=87.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-22317.789 grad(E)=1.156 E(BOND)=719.124 E(ANGL)=278.714 | | E(DIHE)=2881.125 E(IMPR)=62.470 E(VDW )=1981.012 E(ELEC)=-28329.631 | | E(HARM)=0.000 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=87.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-22317.943 grad(E)=1.346 E(BOND)=719.550 E(ANGL)=278.737 | | E(DIHE)=2881.109 E(IMPR)=62.806 E(VDW )=1981.475 E(ELEC)=-28331.016 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=87.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-22322.730 grad(E)=1.477 E(BOND)=719.037 E(ANGL)=277.149 | | E(DIHE)=2881.606 E(IMPR)=62.538 E(VDW )=1983.644 E(ELEC)=-28335.945 | | E(HARM)=0.000 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=86.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-22322.735 grad(E)=1.527 E(BOND)=719.063 E(ANGL)=277.121 | | E(DIHE)=2881.624 E(IMPR)=62.609 E(VDW )=1983.724 E(ELEC)=-28336.113 | | E(HARM)=0.000 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=86.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-22325.544 grad(E)=1.811 E(BOND)=720.051 E(ANGL)=276.854 | | E(DIHE)=2881.796 E(IMPR)=63.091 E(VDW )=1986.244 E(ELEC)=-28342.777 | | E(HARM)=0.000 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=86.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-22326.124 grad(E)=1.205 E(BOND)=719.512 E(ANGL)=276.788 | | E(DIHE)=2881.742 E(IMPR)=61.988 E(VDW )=1985.474 E(ELEC)=-28340.832 | | E(HARM)=0.000 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=86.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-22329.403 grad(E)=0.833 E(BOND)=719.578 E(ANGL)=276.937 | | E(DIHE)=2881.489 E(IMPR)=61.466 E(VDW )=1986.605 E(ELEC)=-28344.722 | | E(HARM)=0.000 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=86.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =-22330.769 grad(E)=1.127 E(BOND)=720.528 E(ANGL)=277.690 | | E(DIHE)=2881.216 E(IMPR)=61.759 E(VDW )=1988.027 E(ELEC)=-28349.324 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=87.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0004 ----------------------- | Etotal =-22334.622 grad(E)=1.586 E(BOND)=719.885 E(ANGL)=277.180 | | E(DIHE)=2881.190 E(IMPR)=62.584 E(VDW )=1990.265 E(ELEC)=-28355.029 | | E(HARM)=0.000 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=87.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-22334.631 grad(E)=1.513 E(BOND)=719.873 E(ANGL)=277.175 | | E(DIHE)=2881.190 E(IMPR)=62.441 E(VDW )=1990.158 E(ELEC)=-28354.769 | | E(HARM)=0.000 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=87.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-22337.675 grad(E)=1.555 E(BOND)=718.762 E(ANGL)=276.384 | | E(DIHE)=2881.088 E(IMPR)=62.944 E(VDW )=1992.414 E(ELEC)=-28358.565 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=87.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-22337.818 grad(E)=1.257 E(BOND)=718.834 E(ANGL)=276.439 | | E(DIHE)=2881.103 E(IMPR)=62.415 E(VDW )=1992.003 E(ELEC)=-28357.904 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=87.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-22340.924 grad(E)=0.806 E(BOND)=717.240 E(ANGL)=275.577 | | E(DIHE)=2880.921 E(IMPR)=62.078 E(VDW )=1993.251 E(ELEC)=-28359.254 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=87.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-22341.586 grad(E)=1.044 E(BOND)=716.488 E(ANGL)=275.243 | | E(DIHE)=2880.804 E(IMPR)=62.650 E(VDW )=1994.199 E(ELEC)=-28360.225 | | E(HARM)=0.000 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=87.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-22344.175 grad(E)=1.166 E(BOND)=715.527 E(ANGL)=275.027 | | E(DIHE)=2880.716 E(IMPR)=62.640 E(VDW )=1995.719 E(ELEC)=-28363.059 | | E(HARM)=0.000 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=87.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-22344.176 grad(E)=1.151 E(BOND)=715.531 E(ANGL)=275.025 | | E(DIHE)=2880.717 E(IMPR)=62.622 E(VDW )=1995.699 E(ELEC)=-28363.023 | | E(HARM)=0.000 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=87.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-22346.032 grad(E)=1.253 E(BOND)=716.555 E(ANGL)=275.863 | | E(DIHE)=2880.595 E(IMPR)=62.697 E(VDW )=1997.257 E(ELEC)=-28368.224 | | E(HARM)=0.000 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=86.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-22346.194 grad(E)=0.948 E(BOND)=716.230 E(ANGL)=275.602 | | E(DIHE)=2880.619 E(IMPR)=62.301 E(VDW )=1996.902 E(ELEC)=-28367.076 | | E(HARM)=0.000 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=86.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-22348.409 grad(E)=0.694 E(BOND)=716.838 E(ANGL)=275.623 | | E(DIHE)=2880.603 E(IMPR)=61.937 E(VDW )=1997.788 E(ELEC)=-28370.304 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=86.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-22349.605 grad(E)=1.002 E(BOND)=718.407 E(ANGL)=276.143 | | E(DIHE)=2880.595 E(IMPR)=62.115 E(VDW )=1999.144 E(ELEC)=-28374.986 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=86.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0004 ----------------------- | Etotal =-22352.232 grad(E)=1.468 E(BOND)=719.055 E(ANGL)=275.880 | | E(DIHE)=2880.423 E(IMPR)=62.554 E(VDW )=2001.615 E(ELEC)=-28380.433 | | E(HARM)=0.000 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=86.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-22352.379 grad(E)=1.181 E(BOND)=718.799 E(ANGL)=275.828 | | E(DIHE)=2880.452 E(IMPR)=62.102 E(VDW )=2001.134 E(ELEC)=-28379.417 | | E(HARM)=0.000 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=86.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-22354.562 grad(E)=1.221 E(BOND)=719.253 E(ANGL)=275.663 | | E(DIHE)=2880.130 E(IMPR)=62.089 E(VDW )=2003.368 E(ELEC)=-28383.613 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=86.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-22354.666 grad(E)=0.986 E(BOND)=719.072 E(ANGL)=275.619 | | E(DIHE)=2880.184 E(IMPR)=61.800 E(VDW )=2002.963 E(ELEC)=-28382.878 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=86.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-22356.579 grad(E)=0.882 E(BOND)=719.446 E(ANGL)=275.530 | | E(DIHE)=2879.933 E(IMPR)=61.722 E(VDW )=2004.315 E(ELEC)=-28385.988 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=86.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-22356.660 grad(E)=1.074 E(BOND)=719.622 E(ANGL)=275.555 | | E(DIHE)=2879.872 E(IMPR)=61.959 E(VDW )=2004.665 E(ELEC)=-28386.771 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=86.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-22358.661 grad(E)=0.960 E(BOND)=720.736 E(ANGL)=275.962 | | E(DIHE)=2879.563 E(IMPR)=61.804 E(VDW )=2006.532 E(ELEC)=-28391.579 | | E(HARM)=0.000 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=86.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-22358.661 grad(E)=0.963 E(BOND)=720.741 E(ANGL)=275.964 | | E(DIHE)=2879.562 E(IMPR)=61.807 E(VDW )=2006.539 E(ELEC)=-28391.595 | | E(HARM)=0.000 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=86.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-22360.823 grad(E)=0.689 E(BOND)=721.087 E(ANGL)=276.247 | | E(DIHE)=2879.376 E(IMPR)=61.601 E(VDW )=2008.200 E(ELEC)=-28395.556 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=85.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-22361.106 grad(E)=0.918 E(BOND)=721.465 E(ANGL)=276.529 | | E(DIHE)=2879.285 E(IMPR)=61.948 E(VDW )=2009.081 E(ELEC)=-28397.591 | | E(HARM)=0.000 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=85.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-22363.511 grad(E)=0.889 E(BOND)=720.732 E(ANGL)=276.322 | | E(DIHE)=2879.109 E(IMPR)=61.836 E(VDW )=2011.550 E(ELEC)=-28401.255 | | E(HARM)=0.000 E(CDIH)=2.250 E(NCS )=0.000 E(NOE )=85.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-22363.529 grad(E)=0.968 E(BOND)=720.723 E(ANGL)=276.340 | | E(DIHE)=2879.094 E(IMPR)=61.924 E(VDW )=2011.789 E(ELEC)=-28401.598 | | E(HARM)=0.000 E(CDIH)=2.254 E(NCS )=0.000 E(NOE )=85.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-22364.453 grad(E)=1.622 E(BOND)=719.897 E(ANGL)=275.993 | | E(DIHE)=2878.821 E(IMPR)=62.984 E(VDW )=2014.502 E(ELEC)=-28404.974 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=86.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-22365.026 grad(E)=0.936 E(BOND)=720.076 E(ANGL)=276.029 | | E(DIHE)=2878.922 E(IMPR)=61.916 E(VDW )=2013.445 E(ELEC)=-28403.687 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=85.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-22366.973 grad(E)=0.595 E(BOND)=719.370 E(ANGL)=275.667 | | E(DIHE)=2878.859 E(IMPR)=61.447 E(VDW )=2015.052 E(ELEC)=-28405.711 | | E(HARM)=0.000 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=86.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-22367.293 grad(E)=0.769 E(BOND)=719.219 E(ANGL)=275.629 | | E(DIHE)=2878.828 E(IMPR)=61.507 E(VDW )=2016.047 E(ELEC)=-28406.924 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=86.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-22369.254 grad(E)=0.590 E(BOND)=719.152 E(ANGL)=276.071 | | E(DIHE)=2878.782 E(IMPR)=61.022 E(VDW )=2018.102 E(ELEC)=-28410.780 | | E(HARM)=0.000 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=86.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-22369.436 grad(E)=0.767 E(BOND)=719.333 E(ANGL)=276.403 | | E(DIHE)=2878.770 E(IMPR)=61.039 E(VDW )=2018.968 E(ELEC)=-28412.365 | | E(HARM)=0.000 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=86.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0004 ----------------------- | Etotal =-22370.034 grad(E)=1.689 E(BOND)=720.023 E(ANGL)=276.786 | | E(DIHE)=2878.584 E(IMPR)=62.036 E(VDW )=2022.271 E(ELEC)=-28418.370 | | E(HARM)=0.000 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=86.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0002 ----------------------- | Etotal =-22370.665 grad(E)=0.935 E(BOND)=719.570 E(ANGL)=276.526 | | E(DIHE)=2878.657 E(IMPR)=61.033 E(VDW )=2020.875 E(ELEC)=-28415.865 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=86.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-22372.104 grad(E)=0.672 E(BOND)=719.781 E(ANGL)=276.107 | | E(DIHE)=2878.535 E(IMPR)=60.864 E(VDW )=2022.847 E(ELEC)=-28418.942 | | E(HARM)=0.000 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=86.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-22372.147 grad(E)=0.787 E(BOND)=719.882 E(ANGL)=276.058 | | E(DIHE)=2878.511 E(IMPR)=60.975 E(VDW )=2023.257 E(ELEC)=-28419.572 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=86.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-22373.593 grad(E)=0.611 E(BOND)=720.031 E(ANGL)=275.342 | | E(DIHE)=2878.393 E(IMPR)=60.862 E(VDW )=2024.987 E(ELEC)=-28422.075 | | E(HARM)=0.000 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=86.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-22373.862 grad(E)=0.866 E(BOND)=720.295 E(ANGL)=274.988 | | E(DIHE)=2878.321 E(IMPR)=61.147 E(VDW )=2026.142 E(ELEC)=-28423.713 | | E(HARM)=0.000 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=86.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-22375.013 grad(E)=1.131 E(BOND)=721.314 E(ANGL)=274.743 | | E(DIHE)=2878.087 E(IMPR)=61.338 E(VDW )=2029.209 E(ELEC)=-28428.871 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=87.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-22375.152 grad(E)=0.828 E(BOND)=720.986 E(ANGL)=274.748 | | E(DIHE)=2878.143 E(IMPR)=61.016 E(VDW )=2028.441 E(ELEC)=-28427.597 | | E(HARM)=0.000 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=86.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-22376.629 grad(E)=0.603 E(BOND)=721.615 E(ANGL)=274.834 | | E(DIHE)=2878.047 E(IMPR)=60.660 E(VDW )=2030.722 E(ELEC)=-28431.741 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=87.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-22376.710 grad(E)=0.742 E(BOND)=721.888 E(ANGL)=274.916 | | E(DIHE)=2878.022 E(IMPR)=60.745 E(VDW )=2031.403 E(ELEC)=-28432.958 | | E(HARM)=0.000 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=87.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-22378.124 grad(E)=0.701 E(BOND)=722.549 E(ANGL)=275.107 | | E(DIHE)=2877.930 E(IMPR)=60.569 E(VDW )=2033.954 E(ELEC)=-28437.588 | | E(HARM)=0.000 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=87.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-22378.158 grad(E)=0.814 E(BOND)=722.726 E(ANGL)=275.179 | | E(DIHE)=2877.915 E(IMPR)=60.652 E(VDW )=2034.423 E(ELEC)=-28438.427 | | E(HARM)=0.000 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=87.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-22379.340 grad(E)=0.878 E(BOND)=723.082 E(ANGL)=274.985 | | E(DIHE)=2877.794 E(IMPR)=60.579 E(VDW )=2037.435 E(ELEC)=-28442.561 | | E(HARM)=0.000 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=87.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-22379.381 grad(E)=0.731 E(BOND)=722.982 E(ANGL)=274.987 | | E(DIHE)=2877.812 E(IMPR)=60.448 E(VDW )=2036.962 E(ELEC)=-28441.921 | | E(HARM)=0.000 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=87.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-22380.722 grad(E)=0.556 E(BOND)=722.513 E(ANGL)=274.585 | | E(DIHE)=2877.624 E(IMPR)=60.406 E(VDW )=2039.011 E(ELEC)=-28444.078 | | E(HARM)=0.000 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=87.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-22380.948 grad(E)=0.769 E(BOND)=722.404 E(ANGL)=274.462 | | E(DIHE)=2877.512 E(IMPR)=60.634 E(VDW )=2040.285 E(ELEC)=-28445.395 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=87.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-22381.712 grad(E)=1.372 E(BOND)=721.733 E(ANGL)=274.326 | | E(DIHE)=2877.300 E(IMPR)=61.542 E(VDW )=2043.672 E(ELEC)=-28449.275 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=86.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-22381.984 grad(E)=0.872 E(BOND)=721.881 E(ANGL)=274.320 | | E(DIHE)=2877.369 E(IMPR)=60.854 E(VDW )=2042.514 E(ELEC)=-28447.964 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=86.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-22383.326 grad(E)=0.557 E(BOND)=721.630 E(ANGL)=274.375 | | E(DIHE)=2877.310 E(IMPR)=60.698 E(VDW )=2044.756 E(ELEC)=-28451.068 | | E(HARM)=0.000 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=86.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-22383.455 grad(E)=0.697 E(BOND)=721.643 E(ANGL)=274.474 | | E(DIHE)=2877.288 E(IMPR)=60.846 E(VDW )=2045.710 E(ELEC)=-28452.368 | | E(HARM)=0.000 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=86.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-22384.716 grad(E)=0.506 E(BOND)=721.977 E(ANGL)=274.517 | | E(DIHE)=2877.287 E(IMPR)=60.789 E(VDW )=2047.625 E(ELEC)=-28455.811 | | E(HARM)=0.000 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=86.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-22384.894 grad(E)=0.675 E(BOND)=722.300 E(ANGL)=274.634 | | E(DIHE)=2877.291 E(IMPR)=60.998 E(VDW )=2048.676 E(ELEC)=-28457.669 | | E(HARM)=0.000 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=86.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-22385.902 grad(E)=0.984 E(BOND)=722.489 E(ANGL)=274.510 | | E(DIHE)=2877.335 E(IMPR)=61.266 E(VDW )=2051.224 E(ELEC)=-28461.571 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=86.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-22385.971 grad(E)=0.776 E(BOND)=722.387 E(ANGL)=274.496 | | E(DIHE)=2877.325 E(IMPR)=61.054 E(VDW )=2050.704 E(ELEC)=-28460.786 | | E(HARM)=0.000 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=86.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-22386.930 grad(E)=0.728 E(BOND)=722.064 E(ANGL)=274.265 | | E(DIHE)=2877.359 E(IMPR)=60.951 E(VDW )=2052.695 E(ELEC)=-28463.136 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=86.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-22386.941 grad(E)=0.652 E(BOND)=722.077 E(ANGL)=274.273 | | E(DIHE)=2877.355 E(IMPR)=60.892 E(VDW )=2052.496 E(ELEC)=-28462.905 | | E(HARM)=0.000 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=86.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-22387.969 grad(E)=0.458 E(BOND)=721.730 E(ANGL)=274.071 | | E(DIHE)=2877.254 E(IMPR)=60.810 E(VDW )=2053.760 E(ELEC)=-28464.524 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=86.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-22388.359 grad(E)=0.621 E(BOND)=721.610 E(ANGL)=274.027 | | E(DIHE)=2877.151 E(IMPR)=60.960 E(VDW )=2055.176 E(ELEC)=-28466.302 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=86.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0004 ----------------------- | Etotal =-22389.489 grad(E)=0.958 E(BOND)=722.781 E(ANGL)=273.935 | | E(DIHE)=2877.160 E(IMPR)=61.551 E(VDW )=2057.499 E(ELEC)=-28471.485 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=86.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-22389.508 grad(E)=0.847 E(BOND)=722.606 E(ANGL)=273.920 | | E(DIHE)=2877.158 E(IMPR)=61.410 E(VDW )=2057.230 E(ELEC)=-28470.894 | | E(HARM)=0.000 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=86.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-22390.334 grad(E)=0.852 E(BOND)=724.070 E(ANGL)=274.144 | | E(DIHE)=2877.142 E(IMPR)=61.539 E(VDW )=2059.360 E(ELEC)=-28475.726 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=87.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-22390.405 grad(E)=0.643 E(BOND)=723.702 E(ANGL)=274.064 | | E(DIHE)=2877.145 E(IMPR)=61.346 E(VDW )=2058.888 E(ELEC)=-28474.667 | | E(HARM)=0.000 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=86.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0001 ----------------------- | Etotal =-22391.254 grad(E)=0.471 E(BOND)=723.721 E(ANGL)=274.007 | | E(DIHE)=2877.014 E(IMPR)=61.218 E(VDW )=2059.893 E(ELEC)=-28476.248 | | E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=87.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-22391.817 grad(E)=0.628 E(BOND)=724.062 E(ANGL)=274.120 | | E(DIHE)=2876.800 E(IMPR)=61.297 E(VDW )=2061.637 E(ELEC)=-28478.941 | | E(HARM)=0.000 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=87.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0004 ----------------------- | Etotal =-22392.920 grad(E)=0.811 E(BOND)=723.959 E(ANGL)=273.981 | | E(DIHE)=2876.535 E(IMPR)=61.280 E(VDW )=2064.508 E(ELEC)=-28482.389 | | E(HARM)=0.000 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=87.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-22392.955 grad(E)=0.685 E(BOND)=723.925 E(ANGL)=273.971 | | E(DIHE)=2876.574 E(IMPR)=61.173 E(VDW )=2064.075 E(ELEC)=-28481.876 | | E(HARM)=0.000 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=87.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-22393.816 grad(E)=0.855 E(BOND)=724.245 E(ANGL)=273.916 | | E(DIHE)=2876.461 E(IMPR)=60.940 E(VDW )=2066.607 E(ELEC)=-28485.169 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=87.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-22393.870 grad(E)=0.677 E(BOND)=724.135 E(ANGL)=273.897 | | E(DIHE)=2876.482 E(IMPR)=60.850 E(VDW )=2066.107 E(ELEC)=-28484.526 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=87.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-22394.900 grad(E)=0.570 E(BOND)=724.477 E(ANGL)=273.835 | | E(DIHE)=2876.378 E(IMPR)=60.647 E(VDW )=2068.130 E(ELEC)=-28487.567 | | E(HARM)=0.000 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=87.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-22394.923 grad(E)=0.657 E(BOND)=724.572 E(ANGL)=273.850 | | E(DIHE)=2876.361 E(IMPR)=60.700 E(VDW )=2068.484 E(ELEC)=-28488.093 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=87.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 841578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-22395.896 grad(E)=0.750 E(BOND)=724.499 E(ANGL)=273.946 | | E(DIHE)=2876.205 E(IMPR)=60.645 E(VDW )=2070.724 E(ELEC)=-28491.192 | | E(HARM)=0.000 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=87.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-22395.896 grad(E)=0.740 E(BOND)=724.497 E(ANGL)=273.942 | | E(DIHE)=2876.207 E(IMPR)=60.638 E(VDW )=2070.694 E(ELEC)=-28491.151 | | E(HARM)=0.000 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=87.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-22396.833 grad(E)=0.644 E(BOND)=724.043 E(ANGL)=273.876 | | E(DIHE)=2876.086 E(IMPR)=60.449 E(VDW )=2072.829 E(ELEC)=-28493.493 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=87.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-22396.834 grad(E)=0.621 E(BOND)=724.052 E(ANGL)=273.873 | | E(DIHE)=2876.090 E(IMPR)=60.434 E(VDW )=2072.752 E(ELEC)=-28493.410 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=87.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-22397.706 grad(E)=0.501 E(BOND)=723.430 E(ANGL)=273.508 | | E(DIHE)=2876.050 E(IMPR)=60.358 E(VDW )=2074.129 E(ELEC)=-28494.588 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=87.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-22397.809 grad(E)=0.676 E(BOND)=723.218 E(ANGL)=273.393 | | E(DIHE)=2876.032 E(IMPR)=60.470 E(VDW )=2074.802 E(ELEC)=-28495.154 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=87.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-22398.259 grad(E)=0.997 E(BOND)=722.992 E(ANGL)=273.106 | | E(DIHE)=2875.949 E(IMPR)=60.795 E(VDW )=2076.934 E(ELEC)=-28497.500 | | E(HARM)=0.000 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=87.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-22398.443 grad(E)=0.608 E(BOND)=723.020 E(ANGL)=273.172 | | E(DIHE)=2875.977 E(IMPR)=60.436 E(VDW )=2076.183 E(ELEC)=-28496.681 | | E(HARM)=0.000 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=87.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-22399.211 grad(E)=0.412 E(BOND)=723.180 E(ANGL)=273.099 | | E(DIHE)=2875.901 E(IMPR)=60.363 E(VDW )=2077.325 E(ELEC)=-28498.494 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=87.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-22399.474 grad(E)=0.540 E(BOND)=723.514 E(ANGL)=273.135 | | E(DIHE)=2875.827 E(IMPR)=60.494 E(VDW )=2078.506 E(ELEC)=-28500.341 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=87.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-22400.459 grad(E)=0.463 E(BOND)=724.040 E(ANGL)=273.367 | | E(DIHE)=2875.852 E(IMPR)=60.256 E(VDW )=2080.381 E(ELEC)=-28503.546 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=87.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-22400.502 grad(E)=0.564 E(BOND)=724.238 E(ANGL)=273.468 | | E(DIHE)=2875.860 E(IMPR)=60.291 E(VDW )=2080.870 E(ELEC)=-28504.371 | | E(HARM)=0.000 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=87.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0004 ----------------------- | Etotal =-22401.372 grad(E)=0.765 E(BOND)=724.859 E(ANGL)=273.108 | | E(DIHE)=2875.920 E(IMPR)=60.311 E(VDW )=2083.182 E(ELEC)=-28507.734 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=86.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-22401.393 grad(E)=0.661 E(BOND)=724.738 E(ANGL)=273.133 | | E(DIHE)=2875.911 E(IMPR)=60.241 E(VDW )=2082.871 E(ELEC)=-28507.288 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=86.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-22401.974 grad(E)=0.861 E(BOND)=724.903 E(ANGL)=272.421 | | E(DIHE)=2876.053 E(IMPR)=60.349 E(VDW )=2084.807 E(ELEC)=-28509.436 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=86.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-22402.054 grad(E)=0.615 E(BOND)=724.824 E(ANGL)=272.580 | | E(DIHE)=2876.015 E(IMPR)=60.160 E(VDW )=2084.304 E(ELEC)=-28508.883 | | E(HARM)=0.000 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=86.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-22402.846 grad(E)=0.432 E(BOND)=724.869 E(ANGL)=272.170 | | E(DIHE)=2876.064 E(IMPR)=60.077 E(VDW )=2085.521 E(ELEC)=-28510.466 | | E(HARM)=0.000 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=86.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-22403.032 grad(E)=0.585 E(BOND)=725.037 E(ANGL)=271.937 | | E(DIHE)=2876.106 E(IMPR)=60.191 E(VDW )=2086.476 E(ELEC)=-28511.687 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=86.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-22403.519 grad(E)=0.984 E(BOND)=725.534 E(ANGL)=272.045 | | E(DIHE)=2875.970 E(IMPR)=60.740 E(VDW )=2088.372 E(ELEC)=-28514.957 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=86.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-22403.648 grad(E)=0.653 E(BOND)=725.332 E(ANGL)=271.980 | | E(DIHE)=2876.011 E(IMPR)=60.372 E(VDW )=2087.772 E(ELEC)=-28513.932 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=86.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-22404.434 grad(E)=0.417 E(BOND)=725.673 E(ANGL)=272.172 | | E(DIHE)=2875.892 E(IMPR)=60.288 E(VDW )=2089.000 E(ELEC)=-28516.189 | | E(HARM)=0.000 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=86.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-22404.499 grad(E)=0.517 E(BOND)=725.873 E(ANGL)=272.289 | | E(DIHE)=2875.848 E(IMPR)=60.367 E(VDW )=2089.477 E(ELEC)=-28517.054 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=86.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-22405.242 grad(E)=0.392 E(BOND)=725.822 E(ANGL)=272.041 | | E(DIHE)=2875.721 E(IMPR)=60.339 E(VDW )=2090.472 E(ELEC)=-28518.396 | | E(HARM)=0.000 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=86.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0002 ----------------------- | Etotal =-22405.395 grad(E)=0.551 E(BOND)=725.906 E(ANGL)=271.940 | | E(DIHE)=2875.635 E(IMPR)=60.471 E(VDW )=2091.184 E(ELEC)=-28519.339 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=86.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-22405.864 grad(E)=0.880 E(BOND)=725.305 E(ANGL)=271.591 | | E(DIHE)=2875.518 E(IMPR)=60.744 E(VDW )=2093.027 E(ELEC)=-28520.911 | | E(HARM)=0.000 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=86.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-22406.002 grad(E)=0.571 E(BOND)=725.445 E(ANGL)=271.670 | | E(DIHE)=2875.554 E(IMPR)=60.465 E(VDW )=2092.427 E(ELEC)=-28520.406 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=86.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-22406.705 grad(E)=0.465 E(BOND)=724.870 E(ANGL)=271.602 | | E(DIHE)=2875.488 E(IMPR)=60.284 E(VDW )=2093.757 E(ELEC)=-28521.534 | | E(HARM)=0.000 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=86.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-22406.724 grad(E)=0.541 E(BOND)=724.791 E(ANGL)=271.608 | | E(DIHE)=2875.476 E(IMPR)=60.310 E(VDW )=2094.011 E(ELEC)=-28521.746 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=86.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-22407.307 grad(E)=0.619 E(BOND)=724.819 E(ANGL)=271.981 | | E(DIHE)=2875.371 E(IMPR)=60.179 E(VDW )=2095.440 E(ELEC)=-28523.984 | | E(HARM)=0.000 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=86.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-22407.311 grad(E)=0.572 E(BOND)=724.807 E(ANGL)=271.946 | | E(DIHE)=2875.378 E(IMPR)=60.159 E(VDW )=2095.330 E(ELEC)=-28523.814 | | E(HARM)=0.000 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=86.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-22407.875 grad(E)=0.544 E(BOND)=725.130 E(ANGL)=272.130 | | E(DIHE)=2875.260 E(IMPR)=60.099 E(VDW )=2096.631 E(ELEC)=-28526.125 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=86.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-22407.876 grad(E)=0.522 E(BOND)=725.113 E(ANGL)=272.120 | | E(DIHE)=2875.264 E(IMPR)=60.087 E(VDW )=2096.580 E(ELEC)=-28526.035 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=86.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-22408.455 grad(E)=0.411 E(BOND)=725.379 E(ANGL)=271.899 | | E(DIHE)=2875.207 E(IMPR)=60.006 E(VDW )=2097.580 E(ELEC)=-28527.589 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=86.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-22408.494 grad(E)=0.517 E(BOND)=725.507 E(ANGL)=271.850 | | E(DIHE)=2875.189 E(IMPR)=60.064 E(VDW )=2097.921 E(ELEC)=-28528.113 | | E(HARM)=0.000 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=86.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-22408.964 grad(E)=0.690 E(BOND)=725.653 E(ANGL)=271.217 | | E(DIHE)=2875.238 E(IMPR)=60.197 E(VDW )=2099.223 E(ELEC)=-28529.522 | | E(HARM)=0.000 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=86.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-22408.989 grad(E)=0.558 E(BOND)=725.606 E(ANGL)=271.319 | | E(DIHE)=2875.228 E(IMPR)=60.100 E(VDW )=2098.983 E(ELEC)=-28529.264 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=86.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-22409.605 grad(E)=0.373 E(BOND)=725.712 E(ANGL)=270.712 | | E(DIHE)=2875.316 E(IMPR)=60.069 E(VDW )=2100.014 E(ELEC)=-28530.383 | | E(HARM)=0.000 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=86.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-22409.645 grad(E)=0.456 E(BOND)=725.789 E(ANGL)=270.543 | | E(DIHE)=2875.346 E(IMPR)=60.140 E(VDW )=2100.351 E(ELEC)=-28530.743 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=86.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-22410.259 grad(E)=0.330 E(BOND)=726.279 E(ANGL)=270.520 | | E(DIHE)=2875.349 E(IMPR)=60.006 E(VDW )=2101.156 E(ELEC)=-28532.564 | | E(HARM)=0.000 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=86.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-22410.393 grad(E)=0.454 E(BOND)=726.751 E(ANGL)=270.580 | | E(DIHE)=2875.354 E(IMPR)=60.014 E(VDW )=2101.753 E(ELEC)=-28533.894 | | E(HARM)=0.000 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=86.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0004 ----------------------- | Etotal =-22410.965 grad(E)=0.720 E(BOND)=727.394 E(ANGL)=271.186 | | E(DIHE)=2875.158 E(IMPR)=59.994 E(VDW )=2103.043 E(ELEC)=-28536.891 | | E(HARM)=0.000 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=86.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-22410.998 grad(E)=0.577 E(BOND)=727.236 E(ANGL)=271.047 | | E(DIHE)=2875.195 E(IMPR)=59.920 E(VDW )=2102.795 E(ELEC)=-28536.321 | | E(HARM)=0.000 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=86.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-22411.419 grad(E)=0.676 E(BOND)=727.499 E(ANGL)=271.488 | | E(DIHE)=2875.038 E(IMPR)=59.862 E(VDW )=2103.876 E(ELEC)=-28538.334 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=87.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-22411.462 grad(E)=0.506 E(BOND)=727.411 E(ANGL)=271.367 | | E(DIHE)=2875.074 E(IMPR)=59.783 E(VDW )=2103.621 E(ELEC)=-28537.865 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=87.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-22411.975 grad(E)=0.349 E(BOND)=727.114 E(ANGL)=271.254 | | E(DIHE)=2875.058 E(IMPR)=59.657 E(VDW )=2104.246 E(ELEC)=-28538.425 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=87.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-22412.081 grad(E)=0.470 E(BOND)=726.973 E(ANGL)=271.217 | | E(DIHE)=2875.049 E(IMPR)=59.699 E(VDW )=2104.693 E(ELEC)=-28538.818 | | E(HARM)=0.000 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=87.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-22412.551 grad(E)=0.615 E(BOND)=726.504 E(ANGL)=270.944 | | E(DIHE)=2875.060 E(IMPR)=59.862 E(VDW )=2105.524 E(ELEC)=-28539.586 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=87.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-22412.558 grad(E)=0.548 E(BOND)=726.541 E(ANGL)=270.966 | | E(DIHE)=2875.059 E(IMPR)=59.811 E(VDW )=2105.434 E(ELEC)=-28539.505 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=87.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-22413.047 grad(E)=0.411 E(BOND)=726.382 E(ANGL)=271.029 | | E(DIHE)=2875.006 E(IMPR)=59.866 E(VDW )=2106.123 E(ELEC)=-28540.656 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=87.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-22413.048 grad(E)=0.421 E(BOND)=726.380 E(ANGL)=271.032 | | E(DIHE)=2875.004 E(IMPR)=59.876 E(VDW )=2106.142 E(ELEC)=-28540.687 | | E(HARM)=0.000 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=87.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-22413.503 grad(E)=0.308 E(BOND)=726.258 E(ANGL)=271.236 | | E(DIHE)=2874.953 E(IMPR)=59.842 E(VDW )=2106.581 E(ELEC)=-28541.580 | | E(HARM)=0.000 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=87.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-22413.707 grad(E)=0.436 E(BOND)=726.242 E(ANGL)=271.578 | | E(DIHE)=2874.892 E(IMPR)=59.915 E(VDW )=2107.140 E(ELEC)=-28542.698 | | E(HARM)=0.000 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=87.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0004 ----------------------- | Etotal =-22414.061 grad(E)=0.766 E(BOND)=725.756 E(ANGL)=271.508 | | E(DIHE)=2874.838 E(IMPR)=60.210 E(VDW )=2108.236 E(ELEC)=-28543.808 | | E(HARM)=0.000 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=87.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-22414.158 grad(E)=0.508 E(BOND)=725.869 E(ANGL)=271.502 | | E(DIHE)=2874.854 E(IMPR)=59.986 E(VDW )=2107.885 E(ELEC)=-28543.458 | | E(HARM)=0.000 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=87.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-22414.622 grad(E)=0.410 E(BOND)=725.591 E(ANGL)=271.352 | | E(DIHE)=2874.797 E(IMPR)=59.812 E(VDW )=2108.621 E(ELEC)=-28543.980 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=87.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-22414.622 grad(E)=0.423 E(BOND)=725.585 E(ANGL)=271.350 | | E(DIHE)=2874.796 E(IMPR)=59.814 E(VDW )=2108.645 E(ELEC)=-28543.997 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=87.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-22415.039 grad(E)=0.381 E(BOND)=725.557 E(ANGL)=271.276 | | E(DIHE)=2874.703 E(IMPR)=59.724 E(VDW )=2109.097 E(ELEC)=-28544.539 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=86.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-22415.072 grad(E)=0.496 E(BOND)=725.575 E(ANGL)=271.266 | | E(DIHE)=2874.669 E(IMPR)=59.761 E(VDW )=2109.267 E(ELEC)=-28544.739 | | E(HARM)=0.000 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=86.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-22415.474 grad(E)=0.497 E(BOND)=726.012 E(ANGL)=271.506 | | E(DIHE)=2874.476 E(IMPR)=59.727 E(VDW )=2109.904 E(ELEC)=-28546.173 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=86.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-22415.479 grad(E)=0.448 E(BOND)=725.960 E(ANGL)=271.476 | | E(DIHE)=2874.495 E(IMPR)=59.704 E(VDW )=2109.841 E(ELEC)=-28546.034 | | E(HARM)=0.000 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=86.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-22415.895 grad(E)=0.366 E(BOND)=726.326 E(ANGL)=271.664 | | E(DIHE)=2874.382 E(IMPR)=59.668 E(VDW )=2110.313 E(ELEC)=-28547.284 | | E(HARM)=0.000 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=86.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-22415.921 grad(E)=0.458 E(BOND)=726.464 E(ANGL)=271.739 | | E(DIHE)=2874.346 E(IMPR)=59.721 E(VDW )=2110.466 E(ELEC)=-28547.680 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=86.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-22416.285 grad(E)=0.549 E(BOND)=726.783 E(ANGL)=271.702 | | E(DIHE)=2874.312 E(IMPR)=59.821 E(VDW )=2111.051 E(ELEC)=-28548.929 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=86.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-22416.297 grad(E)=0.462 E(BOND)=726.720 E(ANGL)=271.699 | | E(DIHE)=2874.317 E(IMPR)=59.764 E(VDW )=2110.961 E(ELEC)=-28548.740 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=86.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-22416.701 grad(E)=0.371 E(BOND)=726.779 E(ANGL)=271.456 | | E(DIHE)=2874.288 E(IMPR)=59.826 E(VDW )=2111.404 E(ELEC)=-28549.397 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=86.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-22416.704 grad(E)=0.399 E(BOND)=726.791 E(ANGL)=271.440 | | E(DIHE)=2874.286 E(IMPR)=59.850 E(VDW )=2111.442 E(ELEC)=-28549.452 | | E(HARM)=0.000 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=86.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-22417.143 grad(E)=0.277 E(BOND)=726.650 E(ANGL)=271.153 | | E(DIHE)=2874.245 E(IMPR)=59.854 E(VDW )=2111.687 E(ELEC)=-28549.644 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=86.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-22417.254 grad(E)=0.373 E(BOND)=726.622 E(ANGL)=270.980 | | E(DIHE)=2874.213 E(IMPR)=59.937 E(VDW )=2111.891 E(ELEC)=-28549.796 | | E(HARM)=0.000 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=86.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0004 ----------------------- | Etotal =-22417.780 grad(E)=0.412 E(BOND)=726.741 E(ANGL)=271.172 | | E(DIHE)=2874.233 E(IMPR)=59.847 E(VDW )=2112.127 E(ELEC)=-28550.792 | | E(HARM)=0.000 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=86.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-22417.786 grad(E)=0.456 E(BOND)=726.774 E(ANGL)=271.206 | | E(DIHE)=2874.236 E(IMPR)=59.857 E(VDW )=2112.156 E(ELEC)=-28550.909 | | E(HARM)=0.000 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=86.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-22417.862 grad(E)=0.894 E(BOND)=726.902 E(ANGL)=271.523 | | E(DIHE)=2874.285 E(IMPR)=60.095 E(VDW )=2112.340 E(ELEC)=-28551.894 | | E(HARM)=0.000 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=86.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-22418.072 grad(E)=0.438 E(BOND)=726.811 E(ANGL)=271.355 | | E(DIHE)=2874.261 E(IMPR)=59.800 E(VDW )=2112.252 E(ELEC)=-28551.441 | | E(HARM)=0.000 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=86.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-22418.437 grad(E)=0.296 E(BOND)=726.682 E(ANGL)=271.399 | | E(DIHE)=2874.275 E(IMPR)=59.746 E(VDW )=2112.301 E(ELEC)=-28551.720 | | E(HARM)=0.000 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=86.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-22418.507 grad(E)=0.387 E(BOND)=726.648 E(ANGL)=271.459 | | E(DIHE)=2874.285 E(IMPR)=59.792 E(VDW )=2112.337 E(ELEC)=-28551.904 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=86.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-22418.863 grad(E)=0.413 E(BOND)=726.318 E(ANGL)=271.293 | | E(DIHE)=2874.215 E(IMPR)=59.883 E(VDW )=2112.369 E(ELEC)=-28551.837 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=86.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-22418.864 grad(E)=0.434 E(BOND)=726.304 E(ANGL)=271.286 | | E(DIHE)=2874.212 E(IMPR)=59.900 E(VDW )=2112.371 E(ELEC)=-28551.833 | | E(HARM)=0.000 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=86.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-22419.185 grad(E)=0.441 E(BOND)=726.100 E(ANGL)=271.100 | | E(DIHE)=2874.123 E(IMPR)=60.062 E(VDW )=2112.435 E(ELEC)=-28551.911 | | E(HARM)=0.000 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=86.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-22419.188 grad(E)=0.399 E(BOND)=726.112 E(ANGL)=271.114 | | E(DIHE)=2874.131 E(IMPR)=60.026 E(VDW )=2112.429 E(ELEC)=-28551.904 | | E(HARM)=0.000 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=86.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-22419.546 grad(E)=0.299 E(BOND)=726.171 E(ANGL)=271.068 | | E(DIHE)=2874.125 E(IMPR)=59.962 E(VDW )=2112.479 E(ELEC)=-28552.223 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=86.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-22419.580 grad(E)=0.385 E(BOND)=726.226 E(ANGL)=271.068 | | E(DIHE)=2874.124 E(IMPR)=59.995 E(VDW )=2112.501 E(ELEC)=-28552.354 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=86.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.762 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.662 E(NOE)= 21.927 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.762 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.662 E(NOE)= 21.927 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.762 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.662 E(NOE)= 21.927 NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.762 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.662 E(NOE)= 21.927 NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.945 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.235 E(NOE)= 2.751 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.394 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.254 E(NOE)= 3.234 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.531 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.261 E(NOE)= 3.416 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.809 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.259 E(NOE)= 3.350 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.597 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.247 E(NOE)= 3.051 ========== spectrum 1 restraint 964 ========== set-i-atoms 49 TRP HN set-j-atoms 49 TRP HD1 R= 3.684 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.204 E(NOE)= 2.088 ========== spectrum 1 restraint 1394 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.816 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.246 E(NOE)= 3.033 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.762 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.662 E(NOE)= 21.927 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 8 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 8 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 8.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.932 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.132 E(NOE)= 0.876 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.961 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.161 E(NOE)= 1.303 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.991 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.131 E(NOE)= 0.856 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.958 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.158 E(NOE)= 1.253 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.983 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.123 E(NOE)= 0.761 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.945 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.235 E(NOE)= 2.751 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.937 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.167 E(NOE)= 1.392 ========== spectrum 1 restraint 53 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB1 R= 3.495 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.135 E(NOE)= 0.906 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.552 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.102 E(NOE)= 0.524 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.394 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.254 E(NOE)= 3.234 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.225 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.115 E(NOE)= 0.659 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.602 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.152 E(NOE)= 1.158 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.460 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.160 E(NOE)= 1.280 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.849 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.149 E(NOE)= 1.107 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.562 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.112 E(NOE)= 0.623 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.531 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.261 E(NOE)= 3.416 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.809 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.259 E(NOE)= 3.350 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.863 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.103 E(NOE)= 0.532 ========== spectrum 1 restraint 198 ========== set-i-atoms 114 GLU HA set-j-atoms 117 SER HN R= 3.252 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.112 E(NOE)= 0.623 ========== spectrum 1 restraint 211 ========== set-i-atoms 77 THR HA set-j-atoms 80 LEU HN R= 3.398 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.128 E(NOE)= 0.819 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.910 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.140 E(NOE)= 0.987 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.928 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.158 E(NOE)= 1.250 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.541 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.121 E(NOE)= 0.732 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.522 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.162 E(NOE)= 1.306 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.553 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.133 E(NOE)= 0.888 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.438 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.138 E(NOE)= 0.951 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.552 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.102 E(NOE)= 0.517 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.642 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.162 E(NOE)= 1.311 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.326 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.116 E(NOE)= 0.667 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.425 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.185 E(NOE)= 1.704 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.556 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.136 E(NOE)= 0.926 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.779 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.129 E(NOE)= 0.829 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.275 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.195 E(NOE)= 1.894 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.214 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.174 E(NOE)= 1.511 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.597 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.247 E(NOE)= 3.051 ========== spectrum 1 restraint 964 ========== set-i-atoms 49 TRP HN set-j-atoms 49 TRP HD1 R= 3.684 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.204 E(NOE)= 2.088 ========== spectrum 1 restraint 966 ========== set-i-atoms 49 TRP HB1 set-j-atoms 49 TRP HD1 R= 3.682 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.102 E(NOE)= 0.524 ========== spectrum 1 restraint 1211 ========== set-i-atoms 49 TRP HH2 set-j-atoms 92 MET HG1 92 MET HG2 R= 5.708 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.138 E(NOE)= 0.956 ========== spectrum 1 restraint 1394 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.816 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.246 E(NOE)= 3.033 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.762 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.662 E(NOE)= 21.927 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.288 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.188 E(NOE)= 1.771 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 41 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.1)= 41 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 41.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.343604E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.442 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.441867 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 80 N | 80 CA ) 1.404 1.458 -0.054 0.737 250.000 ( 95 C | 96 N ) 1.279 1.329 -0.050 0.635 250.000 ( 97 N | 97 CA ) 1.406 1.458 -0.052 0.681 250.000 ( 106 N | 106 CA ) 1.407 1.458 -0.051 0.656 250.000 ( 111 CG | 111 CD ) 1.466 1.520 -0.054 0.738 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.190103E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 30 CA | 30 CB | 30 HB2 ) 104.215 109.283 -5.068 0.391 50.000 ( 31 HN | 31 N | 31 CA ) 113.939 119.237 -5.298 0.428 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.408 109.283 -5.875 0.526 50.000 ( 38 HN | 38 N | 38 CA ) 113.355 119.237 -5.882 0.527 50.000 ( 38 CA | 38 CB | 38 HB1 ) 104.026 109.283 -5.257 0.421 50.000 ( 38 CB | 38 CG | 38 HG2 ) 100.593 108.724 -8.130 1.007 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.384 108.724 5.660 0.488 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.375 108.693 5.682 0.492 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 116.143 109.500 6.643 0.672 50.000 ( 49 CG | 49 CD1 | 49 HD1 ) 117.104 124.504 -7.400 0.834 50.000 ( 49 HD1 | 49 CD1 | 49 NE1 ) 131.594 125.880 5.713 0.497 50.000 ( 48 C | 49 N | 49 HN ) 124.594 119.249 5.345 0.435 50.000 ( 54 HH21| 54 NH2 | 54 HH22) 114.514 120.002 -5.488 0.459 50.000 ( 63 CA | 63 CB | 63 HB2 ) 104.231 109.283 -5.052 0.389 50.000 ( 74 N | 74 CA | 74 C ) 104.974 111.140 -6.166 2.895 250.000 ( 74 CA | 74 CB | 74 CG ) 120.163 114.059 6.104 2.838 250.000 ( 74 CE | 74 NZ | 74 HZ2 ) 115.131 109.469 5.662 0.488 50.000 ( 74 HZ2 | 74 NZ | 74 HZ3 ) 100.223 108.199 -7.977 0.969 50.000 ( 97 HN | 97 N | 97 CA ) 113.557 119.237 -5.679 0.491 50.000 ( 98 HA | 98 CA | 98 C ) 115.297 108.991 6.306 0.606 50.000 ( 105 HN | 105 N | 105 CA ) 113.177 119.237 -6.060 0.559 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.365 109.283 -5.918 0.533 50.000 ( 104 C | 105 N | 105 HN ) 125.827 119.249 6.578 0.659 50.000 ( 106 CB | 106 CG | 106 HG1 ) 101.710 108.724 -7.013 0.749 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.685 109.283 -6.599 0.663 50.000 ( 123 HN | 123 N | 123 CA ) 113.449 119.237 -5.787 0.510 50.000 ( 123 CB | 123 CG | 123 HG ) 101.310 109.249 -7.939 0.960 50.000 ( 122 C | 123 N | 123 HN ) 124.522 119.249 5.273 0.424 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 28 RMS deviation= 1.126 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.12569 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 28.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) 173.853 180.000 6.147 1.151 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) 174.528 180.000 5.472 0.912 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 174.481 180.000 5.519 0.928 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -173.652 180.000 -6.348 1.228 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -172.930 180.000 -7.070 1.522 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -173.947 180.000 -6.053 1.116 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 170.608 180.000 9.392 2.687 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -174.185 180.000 -5.815 1.030 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) -173.118 180.000 -6.882 1.443 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.417 180.000 5.583 0.950 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 174.720 180.000 5.280 0.849 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -173.656 180.000 -6.344 1.226 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 174.317 180.000 5.683 0.984 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) -172.044 180.000 -7.956 1.928 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.328 180.000 5.672 0.980 100.000 0 ( 103 CA | 103 C | 104 N | 104 CA ) 173.561 180.000 6.439 1.263 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 173.282 180.000 6.718 1.375 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -172.311 180.000 -7.689 1.801 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 18 RMS deviation= 1.213 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.21282 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 18.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 3.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($accept = 0) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter X-PLOR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN X-PLOR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) X-PLOR> evaluate ($kangle = 50) X-PLOR> evaluate ($kimpro = 5) X-PLOR> evaluate ($kchira = 5) X-PLOR> evaluate ($komega = 5) X-PLOR> parameter X-PLOR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end X-PLOR> minimize powell nstep=40 drop=100 end X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end X-PLOR> vector do (refx=x) (all) X-PLOR> vector do (refy=y) (all) X-PLOR> vector do (refz=z) (all) X-PLOR> restraints harmonic X-PLOR> exponent = 2 X-PLOR> end X-PLOR> vector do (harmonic = 0) (all) X-PLOR> vector do (harmonic = 10) (not name h*) X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) X-PLOR> interaction ( resname ANI) ( resname ANI) X-PLOR> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> X-PLOR> vector do (mass =50) (all) X-PLOR> vector do (mass=1000) (resname ani) X-PLOR> vector do (fbeta = 0) (all) X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) X-PLOR> evaluate ($kharm = 50) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> nstep=$mdsteps.hot timest=0.004 {ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> !trajectory=1xxx_hot.dat nsavc=5 X-PLOR> end X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) X-PLOR> while ($bath >= 25) loop cool X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe X-PLOR> evaluate ($v_noe = $violations) X-PLOR> print threshold=0.5 noe X-PLOR> evaluate ($v_noe_0.5 = $violations) X-PLOR> print threshold=0.4 noe X-PLOR> evaluate ($v_noe_0.4 = $violations) X-PLOR> print threshold=0.3 noe X-PLOR> evaluate ($v_noe_0.3 = $violations) X-PLOR> print threshold=0.2 noe X-PLOR> evaluate ($v_noe_0.2 = $violations) X-PLOR> print threshold=0.1 noe X-PLOR> evaluate ($v_noe_0.1 = $violations) X-PLOR> evaluate ($rms_noe = $result) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih X-PLOR> evaluate ($rms_cdih=$result) X-PLOR> evaluate ($v_cdih = $violations) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end X-PLOR> evaluate ($rms_coup = $result) X-PLOR> evaluate ($v_coup = $violations) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end X-PLOR> evaluate ($rms_sani = $result) X-PLOR> evaluate ($v_sani = $violations) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end X-PLOR> evaluate( $rms_vean = $result) X-PLOR> evaluate( $v_vean = $violations) X-PLOR> X-PLOR> print thres=0.05 bonds X-PLOR> evaluate ($rms_bonds=$result) X-PLOR> evaluate ($v_bonds = $violations) X-PLOR> print thres=5. angles X-PLOR> evaluate ($rms_angles=$result) X-PLOR> evaluate ($v_angles = $violations) X-PLOR> print thres=5. impropers X-PLOR> evaluate ($rms_impropers=$result) X-PLOR> evaluate ($v_impropers = $violations) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> X-PLOR> if ($accept = 0 ) then X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 6034 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 6034 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 11038 exclusions, 5043 interactions(1-4) and 5995 GB exclusions NBONDS: found 199906 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4402.091 grad(E)=2.668 E(BOND)=57.985 E(ANGL)=218.388 | | E(DIHE)=574.825 E(IMPR)=59.995 E(VDW )=-508.630 E(ELEC)=-4893.514 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=86.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>remarks Structure $label X-PLOR>remarks E-overall: $ener X-PLOR>remarks E-NOE_restraints: $noe X-PLOR>remarks E-CDIH_restraints: $cdih X-PLOR>remarks E-COUP_restraints: $coup X-PLOR>remarks E-SANI_restraints: $sani X-PLOR>remarks E-VEAN_restraints: $vean X-PLOR>remarks RMS-NOE_restraints: $rms_noe X-PLOR>remarks RMS-CDIH_restraints: $rms_cdih X-PLOR>remarks RMS-COUP_restraints: $rms_coup X-PLOR>remarks RMS-SANI_restraints: $rms_sani X-PLOR>remarks RMS-VEAN_restraints: $rms_vean X-PLOR>remarks NOE Acceptance criterium: $accept.noe X-PLOR>remarks NOE violations > $accept.noe: $v_noe X-PLOR>remarks All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): $v_noe_0.5 $v_noe_0.4 $v_noe_0.3 $v_noe_0.2 $v_noe_0.1 X-PLOR>remarks CDIH Acceptance criterium: $accept.cdih X-PLOR>remarks CDIH violations > $accept.cdih: $v_cdih X-PLOR>remarks COUP Acceptance criterium: $accept.coup X-PLOR>remarks COUP violations > $accept.coup: $v_coup X-PLOR>remarks SANI Acceptance criterium: $accept.sani X-PLOR>remarks SANI violations > $accept.sani: $v_sani X-PLOR>remarks VEAN Acceptance criterium: $accept.vean X-PLOR>remarks VEAN violations > $accept.vean: $v_vean X-PLOR> X-PLOR>write coordinates sele= (not resn TIP3) output =$pdb.out.file.1 end SELRPN: 1960 atoms have been selected out of 6034 ASSFIL: file /u/volkman/at3g51030/9valid/c84/refined_input/refined_16.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 6034 current= 0 HEAP: maximum use= 2785503 current use= 822672 X-PLOR: total CPU time= 3470.0499 s X-PLOR: entry time at 16:32:42 10-Sep-04 X-PLOR: exit time at 17:30:35 10-Sep-04