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 16:32:07 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_9.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_9.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_9.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_9.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_9.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -751.55 COOR>REMARK E-NOE_restraints: 38.9559 COOR>REMARK E-CDIH_restraints: 5.40873 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.303768E-02 COOR>REMARK RMS-CDIH_restraints: 0.692739 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: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 1 24 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 16:22:57 created by user: COOR>ATOM 1 HA MET 1 1.585 -0.666 -1.940 1.00 0.00 COOR>ATOM 2 CB MET 1 2.089 1.413 -1.832 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 21:03:20 $ X-PLOR>!$RCSfile: waterrefine9.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 30.184000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -6.016000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 2.628000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -48.327000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 1.884000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -64.477000 X-PLOR>evaluate ($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= 1999(MAXA= 36000) NBOND= 2010(MAXB= 36000) NTHETA= 3619(MAXT= 36000) NGRP= 141(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= 2647(MAXA= 36000) NBOND= 2442(MAXB= 36000) NTHETA= 3835(MAXT= 36000) NGRP= 357(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= 2074(MAXA= 36000) NBOND= 2060(MAXB= 36000) NTHETA= 3644(MAXT= 36000) NGRP= 166(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= 2722(MAXA= 36000) NBOND= 2492(MAXB= 36000) NTHETA= 3860(MAXT= 36000) NGRP= 382(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= 2074(MAXA= 36000) NBOND= 2060(MAXB= 36000) NTHETA= 3644(MAXT= 36000) NGRP= 166(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= 2722(MAXA= 36000) NBOND= 2492(MAXB= 36000) NTHETA= 3860(MAXT= 36000) NGRP= 382(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= 2074(MAXA= 36000) NBOND= 2060(MAXB= 36000) NTHETA= 3644(MAXT= 36000) NGRP= 166(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= 2722(MAXA= 36000) NBOND= 2492(MAXB= 36000) NTHETA= 3860(MAXT= 36000) NGRP= 382(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= 2074(MAXA= 36000) NBOND= 2060(MAXB= 36000) NTHETA= 3644(MAXT= 36000) NGRP= 166(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= 2722(MAXA= 36000) NBOND= 2492(MAXB= 36000) NTHETA= 3860(MAXT= 36000) NGRP= 382(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= 2194(MAXA= 36000) NBOND= 2140(MAXB= 36000) NTHETA= 3684(MAXT= 36000) NGRP= 206(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= 2842(MAXA= 36000) NBOND= 2572(MAXB= 36000) NTHETA= 3900(MAXT= 36000) NGRP= 422(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= 2368(MAXA= 36000) NBOND= 2256(MAXB= 36000) NTHETA= 3742(MAXT= 36000) NGRP= 264(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= 3016(MAXA= 36000) NBOND= 2688(MAXB= 36000) NTHETA= 3958(MAXT= 36000) NGRP= 480(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= 2503(MAXA= 36000) NBOND= 2346(MAXB= 36000) NTHETA= 3787(MAXT= 36000) NGRP= 309(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= 3151(MAXA= 36000) NBOND= 2778(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 525(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= 2533(MAXA= 36000) NBOND= 2366(MAXB= 36000) NTHETA= 3797(MAXT= 36000) NGRP= 319(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2533(MAXA= 36000) NBOND= 2366(MAXB= 36000) NTHETA= 3797(MAXT= 36000) NGRP= 319(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2632(MAXA= 36000) NBOND= 2432(MAXB= 36000) NTHETA= 3830(MAXT= 36000) NGRP= 352(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= 3280(MAXA= 36000) NBOND= 2864(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 568(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= 2770(MAXA= 36000) NBOND= 2524(MAXB= 36000) NTHETA= 3876(MAXT= 36000) NGRP= 398(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= 3418(MAXA= 36000) NBOND= 2956(MAXB= 36000) NTHETA= 4092(MAXT= 36000) NGRP= 614(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= 2923(MAXA= 36000) NBOND= 2626(MAXB= 36000) NTHETA= 3927(MAXT= 36000) NGRP= 449(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= 3571(MAXA= 36000) NBOND= 3058(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 665(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= 3088(MAXA= 36000) NBOND= 2736(MAXB= 36000) NTHETA= 3982(MAXT= 36000) NGRP= 504(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= 3736(MAXA= 36000) NBOND= 3168(MAXB= 36000) NTHETA= 4198(MAXT= 36000) NGRP= 720(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= 3115(MAXA= 36000) NBOND= 2754(MAXB= 36000) NTHETA= 3991(MAXT= 36000) NGRP= 513(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= 3763(MAXA= 36000) NBOND= 3186(MAXB= 36000) NTHETA= 4207(MAXT= 36000) NGRP= 729(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= 3115(MAXA= 36000) NBOND= 2754(MAXB= 36000) NTHETA= 3991(MAXT= 36000) NGRP= 513(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= 3763(MAXA= 36000) NBOND= 3186(MAXB= 36000) NTHETA= 4207(MAXT= 36000) NGRP= 729(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= 3115(MAXA= 36000) NBOND= 2754(MAXB= 36000) NTHETA= 3991(MAXT= 36000) NGRP= 513(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= 3763(MAXA= 36000) NBOND= 3186(MAXB= 36000) NTHETA= 4207(MAXT= 36000) NGRP= 729(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= 3118(MAXA= 36000) NBOND= 2756(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 514(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= 3766(MAXA= 36000) NBOND= 3188(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 730(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= 3184(MAXA= 36000) NBOND= 2800(MAXB= 36000) NTHETA= 4014(MAXT= 36000) NGRP= 536(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= 3832(MAXA= 36000) NBOND= 3232(MAXB= 36000) NTHETA= 4230(MAXT= 36000) NGRP= 752(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= 3217(MAXA= 36000) NBOND= 2822(MAXB= 36000) NTHETA= 4025(MAXT= 36000) NGRP= 547(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= 3865(MAXA= 36000) NBOND= 3254(MAXB= 36000) NTHETA= 4241(MAXT= 36000) NGRP= 763(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= 3337(MAXA= 36000) NBOND= 2902(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 587(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= 3985(MAXA= 36000) NBOND= 3334(MAXB= 36000) NTHETA= 4281(MAXT= 36000) NGRP= 803(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= 3529(MAXA= 36000) NBOND= 3030(MAXB= 36000) NTHETA= 4129(MAXT= 36000) NGRP= 651(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= 4177(MAXA= 36000) NBOND= 3462(MAXB= 36000) NTHETA= 4345(MAXT= 36000) NGRP= 867(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= 3610(MAXA= 36000) NBOND= 3084(MAXB= 36000) NTHETA= 4156(MAXT= 36000) NGRP= 678(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= 4258(MAXA= 36000) NBOND= 3516(MAXB= 36000) NTHETA= 4372(MAXT= 36000) NGRP= 894(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= 3610(MAXA= 36000) NBOND= 3084(MAXB= 36000) NTHETA= 4156(MAXT= 36000) NGRP= 678(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= 4258(MAXA= 36000) NBOND= 3516(MAXB= 36000) NTHETA= 4372(MAXT= 36000) NGRP= 894(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= 3610(MAXA= 36000) NBOND= 3084(MAXB= 36000) NTHETA= 4156(MAXT= 36000) NGRP= 678(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= 4258(MAXA= 36000) NBOND= 3516(MAXB= 36000) NTHETA= 4372(MAXT= 36000) NGRP= 894(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= 3787(MAXA= 36000) NBOND= 3202(MAXB= 36000) NTHETA= 4215(MAXT= 36000) NGRP= 737(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= 4435(MAXA= 36000) NBOND= 3634(MAXB= 36000) NTHETA= 4431(MAXT= 36000) NGRP= 953(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= 3799(MAXA= 36000) NBOND= 3210(MAXB= 36000) NTHETA= 4219(MAXT= 36000) NGRP= 741(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= 4447(MAXA= 36000) NBOND= 3642(MAXB= 36000) NTHETA= 4435(MAXT= 36000) NGRP= 957(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= 3994(MAXA= 36000) NBOND= 3340(MAXB= 36000) NTHETA= 4284(MAXT= 36000) NGRP= 806(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= 4642(MAXA= 36000) NBOND= 3772(MAXB= 36000) NTHETA= 4500(MAXT= 36000) NGRP= 1022(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= 4018(MAXA= 36000) NBOND= 3356(MAXB= 36000) NTHETA= 4292(MAXT= 36000) NGRP= 814(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= 4666(MAXA= 36000) NBOND= 3788(MAXB= 36000) NTHETA= 4508(MAXT= 36000) NGRP= 1030(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= 4018(MAXA= 36000) NBOND= 3356(MAXB= 36000) NTHETA= 4292(MAXT= 36000) NGRP= 814(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= 4666(MAXA= 36000) NBOND= 3788(MAXB= 36000) NTHETA= 4508(MAXT= 36000) NGRP= 1030(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= 4156(MAXA= 36000) NBOND= 3448(MAXB= 36000) NTHETA= 4338(MAXT= 36000) NGRP= 860(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= 4804(MAXA= 36000) NBOND= 3880(MAXB= 36000) NTHETA= 4554(MAXT= 36000) NGRP= 1076(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= 4354(MAXA= 36000) NBOND= 3580(MAXB= 36000) NTHETA= 4404(MAXT= 36000) NGRP= 926(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= 5002(MAXA= 36000) NBOND= 4012(MAXB= 36000) NTHETA= 4620(MAXT= 36000) NGRP= 1142(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= 4606(MAXA= 36000) NBOND= 3748(MAXB= 36000) NTHETA= 4488(MAXT= 36000) NGRP= 1010(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= 5254(MAXA= 36000) NBOND= 4180(MAXB= 36000) NTHETA= 4704(MAXT= 36000) NGRP= 1226(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= 4804(MAXA= 36000) NBOND= 3880(MAXB= 36000) NTHETA= 4554(MAXT= 36000) NGRP= 1076(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= 5452(MAXA= 36000) NBOND= 4312(MAXB= 36000) NTHETA= 4770(MAXT= 36000) NGRP= 1292(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= 4867(MAXA= 36000) NBOND= 3922(MAXB= 36000) NTHETA= 4575(MAXT= 36000) NGRP= 1097(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= 5515(MAXA= 36000) NBOND= 4354(MAXB= 36000) NTHETA= 4791(MAXT= 36000) NGRP= 1313(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= 4867(MAXA= 36000) NBOND= 3922(MAXB= 36000) NTHETA= 4575(MAXT= 36000) NGRP= 1097(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= 5515(MAXA= 36000) NBOND= 4354(MAXB= 36000) NTHETA= 4791(MAXT= 36000) NGRP= 1313(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= 4879(MAXA= 36000) NBOND= 3930(MAXB= 36000) NTHETA= 4579(MAXT= 36000) NGRP= 1101(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= 5527(MAXA= 36000) NBOND= 4362(MAXB= 36000) NTHETA= 4795(MAXT= 36000) NGRP= 1317(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= 4885(MAXA= 36000) NBOND= 3934(MAXB= 36000) NTHETA= 4581(MAXT= 36000) NGRP= 1103(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= 5533(MAXA= 36000) NBOND= 4366(MAXB= 36000) NTHETA= 4797(MAXT= 36000) NGRP= 1319(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= 5011(MAXA= 36000) NBOND= 4018(MAXB= 36000) NTHETA= 4623(MAXT= 36000) NGRP= 1145(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= 5659(MAXA= 36000) NBOND= 4450(MAXB= 36000) NTHETA= 4839(MAXT= 36000) NGRP= 1361(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= 5041(MAXA= 36000) NBOND= 4038(MAXB= 36000) NTHETA= 4633(MAXT= 36000) NGRP= 1155(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= 5689(MAXA= 36000) NBOND= 4470(MAXB= 36000) NTHETA= 4849(MAXT= 36000) NGRP= 1371(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= 5080(MAXA= 36000) NBOND= 4064(MAXB= 36000) NTHETA= 4646(MAXT= 36000) NGRP= 1168(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= 5728(MAXA= 36000) NBOND= 4496(MAXB= 36000) NTHETA= 4862(MAXT= 36000) NGRP= 1384(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= 5179(MAXA= 36000) NBOND= 4130(MAXB= 36000) NTHETA= 4679(MAXT= 36000) NGRP= 1201(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= 5827(MAXA= 36000) NBOND= 4562(MAXB= 36000) NTHETA= 4895(MAXT= 36000) NGRP= 1417(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5869(MAXA= 36000) NBOND= 4590(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1431(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5869(MAXA= 36000) NBOND= 4590(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1431(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5869(MAXA= 36000) NBOND= 4590(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1431(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= 5329(MAXA= 36000) NBOND= 4230(MAXB= 36000) NTHETA= 4729(MAXT= 36000) NGRP= 1251(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= 5977(MAXA= 36000) NBOND= 4662(MAXB= 36000) NTHETA= 4945(MAXT= 36000) NGRP= 1467(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= 5491(MAXA= 36000) NBOND= 4338(MAXB= 36000) NTHETA= 4783(MAXT= 36000) NGRP= 1305(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= 6139(MAXA= 36000) NBOND= 4770(MAXB= 36000) NTHETA= 4999(MAXT= 36000) NGRP= 1521(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= 5629(MAXA= 36000) NBOND= 4430(MAXB= 36000) NTHETA= 4829(MAXT= 36000) NGRP= 1351(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= 6277(MAXA= 36000) NBOND= 4862(MAXB= 36000) NTHETA= 5045(MAXT= 36000) NGRP= 1567(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= 5629(MAXA= 36000) NBOND= 4430(MAXB= 36000) NTHETA= 4829(MAXT= 36000) NGRP= 1351(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= 6277(MAXA= 36000) NBOND= 4862(MAXB= 36000) NTHETA= 5045(MAXT= 36000) NGRP= 1567(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= 5629(MAXA= 36000) NBOND= 4430(MAXB= 36000) NTHETA= 4829(MAXT= 36000) NGRP= 1351(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= 6277(MAXA= 36000) NBOND= 4862(MAXB= 36000) NTHETA= 5045(MAXT= 36000) NGRP= 1567(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= 5656(MAXA= 36000) NBOND= 4448(MAXB= 36000) NTHETA= 4838(MAXT= 36000) NGRP= 1360(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= 6304(MAXA= 36000) NBOND= 4880(MAXB= 36000) NTHETA= 5054(MAXT= 36000) NGRP= 1576(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= 5794(MAXA= 36000) NBOND= 4540(MAXB= 36000) NTHETA= 4884(MAXT= 36000) NGRP= 1406(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= 6442(MAXA= 36000) NBOND= 4972(MAXB= 36000) NTHETA= 5100(MAXT= 36000) NGRP= 1622(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(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 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 3 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 6 atoms have been selected out of 5890 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 5890 SELRPN: 2 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 5890 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5890 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5890 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5890 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3930 atoms have been selected out of 5890 SELRPN: 3930 atoms have been selected out of 5890 SELRPN: 3930 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5890 SELRPN: 1960 atoms have been selected out of 5890 SELRPN: 1960 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11790 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14968 exclusions, 5043 interactions(1-4) and 9925 GB exclusions NBONDS: found 557382 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9983.152 grad(E)=83.522 E(BOND)=140.969 E(ANGL)=91.450 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2352.008 E(ELEC)=-13521.901 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10073.145 grad(E)=83.344 E(BOND)=145.027 E(ANGL)=97.295 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2343.325 E(ELEC)=-13613.115 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-10234.100 grad(E)=83.251 E(BOND)=244.920 E(ANGL)=237.685 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2310.102 E(ELEC)=-13981.130 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10420.422 grad(E)=83.105 E(BOND)=385.959 E(ANGL)=151.641 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2285.826 E(ELEC)=-14198.172 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10497.125 grad(E)=83.149 E(BOND)=638.369 E(ANGL)=101.370 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2260.349 E(ELEC)=-14451.536 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10758.176 grad(E)=83.100 E(BOND)=681.973 E(ANGL)=104.933 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2261.490 E(ELEC)=-14760.895 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-10934.055 grad(E)=83.343 E(BOND)=1033.764 E(ANGL)=132.617 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2281.893 E(ELEC)=-15336.653 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-11343.847 grad(E)=83.770 E(BOND)=888.065 E(ANGL)=201.599 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2343.998 E(ELEC)=-15731.831 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-11345.609 grad(E)=83.680 E(BOND)=887.245 E(ANGL)=182.883 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2337.963 E(ELEC)=-15708.022 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11801.539 grad(E)=83.384 E(BOND)=840.072 E(ANGL)=170.733 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2396.978 E(ELEC)=-16163.646 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11801.662 grad(E)=83.371 E(BOND)=838.389 E(ANGL)=166.694 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2395.453 E(ELEC)=-16156.522 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11983.974 grad(E)=83.201 E(BOND)=549.356 E(ANGL)=146.788 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2384.170 E(ELEC)=-16018.610 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-11991.412 grad(E)=83.116 E(BOND)=583.054 E(ANGL)=127.243 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2385.607 E(ELEC)=-16041.639 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12077.867 grad(E)=83.047 E(BOND)=481.308 E(ANGL)=105.220 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2382.575 E(ELEC)=-16001.293 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-12094.317 grad(E)=83.091 E(BOND)=433.650 E(ANGL)=111.081 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2381.045 E(ELEC)=-15974.416 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12165.158 grad(E)=83.123 E(BOND)=359.396 E(ANGL)=194.933 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2364.501 E(ELEC)=-16038.312 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-12166.540 grad(E)=83.092 E(BOND)=366.608 E(ANGL)=176.792 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2366.295 E(ELEC)=-16030.557 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12280.656 grad(E)=83.071 E(BOND)=314.785 E(ANGL)=169.998 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2354.377 E(ELEC)=-16074.140 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-12371.824 grad(E)=83.197 E(BOND)=321.781 E(ANGL)=169.111 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2342.558 E(ELEC)=-16159.597 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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 557532 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-12588.163 grad(E)=83.263 E(BOND)=494.065 E(ANGL)=142.248 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2300.704 E(ELEC)=-16479.505 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12588.707 grad(E)=83.284 E(BOND)=508.110 E(ANGL)=145.878 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2299.384 E(ELEC)=-16496.403 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-12699.001 grad(E)=83.203 E(BOND)=814.056 E(ANGL)=144.977 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2252.162 E(ELEC)=-16864.519 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-12734.238 grad(E)=83.057 E(BOND)=679.909 E(ANGL)=109.524 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2265.333 E(ELEC)=-16743.327 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-12784.629 grad(E)=83.028 E(BOND)=618.636 E(ANGL)=108.830 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2260.255 E(ELEC)=-16726.673 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12814.361 grad(E)=83.065 E(BOND)=562.586 E(ANGL)=116.849 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2252.968 E(ELEC)=-16701.087 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-12874.185 grad(E)=83.183 E(BOND)=475.450 E(ANGL)=161.345 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2256.404 E(ELEC)=-16721.707 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-12879.102 grad(E)=83.109 E(BOND)=489.654 E(ANGL)=139.093 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2255.117 E(ELEC)=-16717.289 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-12971.056 grad(E)=83.089 E(BOND)=451.188 E(ANGL)=145.357 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2270.151 E(ELEC)=-16792.075 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-12991.359 grad(E)=83.148 E(BOND)=453.594 E(ANGL)=164.384 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2287.587 E(ELEC)=-16851.247 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13039.577 grad(E)=83.227 E(BOND)=427.782 E(ANGL)=152.715 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2299.610 E(ELEC)=-16874.008 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-13062.384 grad(E)=83.059 E(BOND)=431.423 E(ANGL)=122.771 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2294.717 E(ELEC)=-16865.619 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-13120.791 grad(E)=83.030 E(BOND)=443.229 E(ANGL)=116.790 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2298.891 E(ELEC)=-16934.024 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-13199.645 grad(E)=83.150 E(BOND)=574.982 E(ANGL)=144.421 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2323.789 E(ELEC)=-17197.160 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 34 ------ stepsize= -0.0003 ----------------------- | Etotal =-13205.399 grad(E)=83.084 E(BOND)=537.271 E(ANGL)=129.139 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2317.587 E(ELEC)=-17143.719 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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 557885 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-13301.804 grad(E)=83.180 E(BOND)=686.264 E(ANGL)=158.282 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2363.264 E(ELEC)=-17463.938 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 36 ------ stepsize= -0.0002 ----------------------- | Etotal =-13306.837 grad(E)=83.116 E(BOND)=647.265 E(ANGL)=141.617 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2352.425 E(ELEC)=-17402.468 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13429.957 grad(E)=83.070 E(BOND)=591.203 E(ANGL)=117.065 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2402.304 E(ELEC)=-17494.852 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-13431.965 grad(E)=83.097 E(BOND)=590.271 E(ANGL)=121.236 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2411.139 E(ELEC)=-17508.935 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-13518.780 grad(E)=83.078 E(BOND)=546.726 E(ANGL)=137.675 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2465.642 E(ELEC)=-17623.146 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-13520.461 grad(E)=83.058 E(BOND)=546.159 E(ANGL)=130.116 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2458.079 E(ELEC)=-17609.138 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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 | ------------------------------------------------------------------------------- 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 5890 X-PLOR> vector do (refx=x) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5890 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5890 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5890 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5890 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5890 SELRPN: 0 atoms have been selected out of 5890 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17670 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14968 exclusions, 5043 interactions(1-4) and 9925 GB exclusions NBONDS: found 557988 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 =-13520.461 grad(E)=83.058 E(BOND)=546.159 E(ANGL)=130.116 | | E(DIHE)=909.724 E(IMPR)=0.234 E(VDW )=2458.079 E(ELEC)=-17609.138 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=38.956 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-13600.688 grad(E)=77.469 E(BOND)=545.080 E(ANGL)=129.963 | | E(DIHE)=909.708 E(IMPR)=0.234 E(VDW )=2379.118 E(ELEC)=-17609.137 | | E(HARM)=0.001 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=38.946 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14107.584 grad(E)=42.360 E(BOND)=536.218 E(ANGL)=128.709 | | E(DIHE)=909.563 E(IMPR)=13.872 E(VDW )=1868.512 E(ELEC)=-17609.092 | | E(HARM)=0.057 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=39.268 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14547.193 grad(E)=15.868 E(BOND)=522.702 E(ANGL)=126.924 | | E(DIHE)=909.287 E(IMPR)=14.154 E(VDW )=1441.055 E(ELEC)=-17608.821 | | E(HARM)=0.427 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=41.940 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14670.976 grad(E)=10.456 E(BOND)=514.790 E(ANGL)=126.173 | | E(DIHE)=909.081 E(IMPR)=14.383 E(VDW )=1319.926 E(ELEC)=-17608.472 | | E(HARM)=0.954 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=47.175 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14721.573 grad(E)=9.136 E(BOND)=485.889 E(ANGL)=122.636 | | E(DIHE)=908.744 E(IMPR)=14.371 E(VDW )=1300.474 E(ELEC)=-17607.482 | | E(HARM)=1.096 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=48.024 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-14892.830 grad(E)=4.863 E(BOND)=406.060 E(ANGL)=115.342 | | E(DIHE)=906.424 E(IMPR)=14.362 E(VDW )=1203.242 E(ELEC)=-17600.606 | | E(HARM)=2.826 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=56.530 | | 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= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-14975.169 grad(E)=3.741 E(BOND)=381.330 E(ANGL)=113.171 | | E(DIHE)=904.924 E(IMPR)=13.984 E(VDW )=1158.264 E(ELEC)=-17610.158 | | E(HARM)=3.536 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=57.479 | | 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= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-15058.431 grad(E)=6.048 E(BOND)=401.391 E(ANGL)=121.525 | | E(DIHE)=901.192 E(IMPR)=13.925 E(VDW )=1064.519 E(ELEC)=-17632.814 | | E(HARM)=6.654 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=62.700 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-15249.565 grad(E)=5.405 E(BOND)=374.636 E(ANGL)=157.478 | | E(DIHE)=894.212 E(IMPR)=19.715 E(VDW )=937.145 E(ELEC)=-17708.160 | | E(HARM)=14.933 E(CDIH)=7.667 E(NCS )=0.000 E(NOE )=52.808 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-15254.883 grad(E)=6.243 E(BOND)=388.268 E(ANGL)=171.350 | | E(DIHE)=892.878 E(IMPR)=21.142 E(VDW )=915.876 E(ELEC)=-17722.848 | | E(HARM)=17.314 E(CDIH)=9.545 E(NCS )=0.000 E(NOE )=51.592 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-15395.371 grad(E)=6.654 E(BOND)=352.125 E(ANGL)=207.517 | | E(DIHE)=883.696 E(IMPR)=30.039 E(VDW )=844.734 E(ELEC)=-17797.619 | | E(HARM)=35.923 E(CDIH)=15.932 E(NCS )=0.000 E(NOE )=32.281 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-15408.961 grad(E)=5.003 E(BOND)=334.440 E(ANGL)=191.606 | | E(DIHE)=885.572 E(IMPR)=27.498 E(VDW )=853.671 E(ELEC)=-17780.865 | | E(HARM)=30.712 E(CDIH)=12.864 E(NCS )=0.000 E(NOE )=35.542 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-15514.185 grad(E)=4.277 E(BOND)=324.308 E(ANGL)=198.720 | | E(DIHE)=881.869 E(IMPR)=32.734 E(VDW )=828.968 E(ELEC)=-17862.771 | | E(HARM)=42.625 E(CDIH)=6.789 E(NCS )=0.000 E(NOE )=32.574 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-15514.210 grad(E)=4.340 E(BOND)=325.424 E(ANGL)=199.021 | | E(DIHE)=881.816 E(IMPR)=32.826 E(VDW )=828.663 E(ELEC)=-17864.058 | | E(HARM)=42.840 E(CDIH)=6.723 E(NCS )=0.000 E(NOE )=32.535 | | E(COUP)=0.000 E(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 =-15598.719 grad(E)=3.980 E(BOND)=384.701 E(ANGL)=199.041 | | E(DIHE)=879.666 E(IMPR)=35.485 E(VDW )=789.131 E(ELEC)=-17981.957 | | E(HARM)=53.979 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=38.638 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-15599.507 grad(E)=4.326 E(BOND)=396.630 E(ANGL)=200.310 | | E(DIHE)=879.453 E(IMPR)=35.816 E(VDW )=785.621 E(ELEC)=-17994.493 | | E(HARM)=55.309 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=39.374 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-15670.114 grad(E)=4.278 E(BOND)=450.793 E(ANGL)=174.801 | | E(DIHE)=877.385 E(IMPR)=39.023 E(VDW )=763.599 E(ELEC)=-18088.849 | | E(HARM)=67.392 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=44.608 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-15670.391 grad(E)=4.089 E(BOND)=444.353 E(ANGL)=175.507 | | E(DIHE)=877.496 E(IMPR)=38.807 E(VDW )=764.755 E(ELEC)=-18083.293 | | E(HARM)=66.596 E(CDIH)=1.123 E(NCS )=0.000 E(NOE )=44.267 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-15730.452 grad(E)=4.432 E(BOND)=440.569 E(ANGL)=165.289 | | E(DIHE)=875.233 E(IMPR)=40.647 E(VDW )=743.107 E(ELEC)=-18122.529 | | E(HARM)=77.701 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=48.466 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-15731.997 grad(E)=3.782 E(BOND)=433.172 E(ANGL)=165.347 | | E(DIHE)=875.527 E(IMPR)=40.361 E(VDW )=745.871 E(ELEC)=-18117.184 | | E(HARM)=76.059 E(CDIH)=1.020 E(NCS )=0.000 E(NOE )=47.831 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-15800.366 grad(E)=2.760 E(BOND)=418.144 E(ANGL)=166.732 | | E(DIHE)=874.138 E(IMPR)=42.402 E(VDW )=730.951 E(ELEC)=-18173.869 | | E(HARM)=89.577 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=49.738 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-15806.743 grad(E)=3.582 E(BOND)=425.949 E(ANGL)=172.589 | | E(DIHE)=873.648 E(IMPR)=43.448 E(VDW )=725.719 E(ELEC)=-18197.212 | | E(HARM)=95.845 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=50.749 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-15872.880 grad(E)=3.435 E(BOND)=373.993 E(ANGL)=186.120 | | E(DIHE)=872.111 E(IMPR)=46.151 E(VDW )=718.722 E(ELEC)=-18237.081 | | E(HARM)=116.630 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=47.108 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-15872.884 grad(E)=3.408 E(BOND)=374.021 E(ANGL)=185.929 | | E(DIHE)=872.122 E(IMPR)=46.126 E(VDW )=718.759 E(ELEC)=-18236.776 | | E(HARM)=116.454 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=47.133 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-15928.198 grad(E)=3.264 E(BOND)=319.244 E(ANGL)=185.700 | | E(DIHE)=869.258 E(IMPR)=47.765 E(VDW )=719.641 E(ELEC)=-18250.929 | | E(HARM)=136.280 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=41.405 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-15928.520 grad(E)=3.021 E(BOND)=320.012 E(ANGL)=185.068 | | E(DIHE)=869.457 E(IMPR)=47.619 E(VDW )=719.370 E(ELEC)=-18249.947 | | E(HARM)=134.765 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=41.776 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-15984.910 grad(E)=2.731 E(BOND)=325.754 E(ANGL)=188.813 | | E(DIHE)=867.684 E(IMPR)=49.716 E(VDW )=720.667 E(ELEC)=-18332.688 | | E(HARM)=154.178 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=38.623 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-15989.578 grad(E)=3.591 E(BOND)=339.097 E(ANGL)=193.684 | | E(DIHE)=867.047 E(IMPR)=50.671 E(VDW )=721.972 E(ELEC)=-18364.353 | | E(HARM)=162.268 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=37.533 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-16049.265 grad(E)=3.254 E(BOND)=381.554 E(ANGL)=197.332 | | E(DIHE)=864.814 E(IMPR)=53.279 E(VDW )=715.177 E(ELEC)=-18499.038 | | E(HARM)=195.503 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=38.712 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-16049.292 grad(E)=3.189 E(BOND)=379.778 E(ANGL)=197.030 | | E(DIHE)=864.856 E(IMPR)=53.211 E(VDW )=715.267 E(ELEC)=-18496.211 | | E(HARM)=194.753 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=38.680 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-16097.521 grad(E)=2.835 E(BOND)=386.783 E(ANGL)=198.119 | | E(DIHE)=862.869 E(IMPR)=53.825 E(VDW )=707.258 E(ELEC)=-18566.820 | | E(HARM)=214.872 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=42.465 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-16097.528 grad(E)=2.870 E(BOND)=387.273 E(ANGL)=198.254 | | E(DIHE)=862.846 E(IMPR)=53.836 E(VDW )=707.180 E(ELEC)=-18567.685 | | E(HARM)=215.134 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=42.517 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-16142.523 grad(E)=2.290 E(BOND)=392.285 E(ANGL)=208.589 | | E(DIHE)=861.491 E(IMPR)=54.301 E(VDW )=707.289 E(ELEC)=-18646.579 | | E(HARM)=231.377 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=45.859 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-16143.751 grad(E)=2.676 E(BOND)=398.193 E(ANGL)=212.410 | | E(DIHE)=861.242 E(IMPR)=54.455 E(VDW )=707.585 E(ELEC)=-18661.975 | | E(HARM)=234.755 E(CDIH)=2.996 E(NCS )=0.000 E(NOE )=46.588 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-16179.101 grad(E)=3.313 E(BOND)=396.685 E(ANGL)=204.839 | | E(DIHE)=860.423 E(IMPR)=54.108 E(VDW )=712.118 E(ELEC)=-18708.561 | | E(HARM)=251.488 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=47.331 | | 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= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-16179.520 grad(E)=2.981 E(BOND)=394.038 E(ANGL)=204.823 | | E(DIHE)=860.499 E(IMPR)=54.112 E(VDW )=711.599 E(ELEC)=-18704.002 | | E(HARM)=249.754 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=47.244 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-16227.623 grad(E)=2.334 E(BOND)=380.932 E(ANGL)=201.048 | | E(DIHE)=859.193 E(IMPR)=54.161 E(VDW )=715.439 E(ELEC)=-18752.747 | | E(HARM)=266.071 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=46.115 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16234.105 grad(E)=3.213 E(BOND)=386.540 E(ANGL)=202.928 | | E(DIHE)=858.557 E(IMPR)=54.379 E(VDW )=718.101 E(ELEC)=-18778.496 | | E(HARM)=275.476 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=45.656 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-16275.621 grad(E)=3.444 E(BOND)=403.548 E(ANGL)=223.288 | | E(DIHE)=856.790 E(IMPR)=54.426 E(VDW )=728.738 E(ELEC)=-18897.465 | | E(HARM)=308.620 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=44.078 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17670 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16584.241 grad(E)=3.418 E(BOND)=403.548 E(ANGL)=223.288 | | E(DIHE)=856.790 E(IMPR)=54.426 E(VDW )=728.738 E(ELEC)=-18897.465 | | E(HARM)=0.000 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=44.078 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16593.322 grad(E)=2.814 E(BOND)=395.342 E(ANGL)=219.104 | | E(DIHE)=856.776 E(IMPR)=54.454 E(VDW )=728.478 E(ELEC)=-18893.869 | | E(HARM)=0.003 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=44.196 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-16611.390 grad(E)=2.015 E(BOND)=374.889 E(ANGL)=206.355 | | E(DIHE)=856.722 E(IMPR)=54.594 E(VDW )=727.450 E(ELEC)=-18877.922 | | E(HARM)=0.102 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=44.766 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16626.509 grad(E)=1.479 E(BOND)=368.374 E(ANGL)=203.104 | | E(DIHE)=856.399 E(IMPR)=54.677 E(VDW )=726.242 E(ELEC)=-18882.155 | | E(HARM)=0.188 E(CDIH)=1.122 E(NCS )=0.000 E(NOE )=45.540 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-16635.171 grad(E)=2.112 E(BOND)=369.063 E(ANGL)=200.539 | | E(DIHE)=855.927 E(IMPR)=54.869 E(VDW )=724.685 E(ELEC)=-18888.605 | | E(HARM)=0.467 E(CDIH)=1.050 E(NCS )=0.000 E(NOE )=46.833 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-16655.250 grad(E)=2.457 E(BOND)=375.991 E(ANGL)=208.205 | | E(DIHE)=854.801 E(IMPR)=55.940 E(VDW )=720.945 E(ELEC)=-18922.789 | | E(HARM)=1.421 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=48.068 | | 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= 7 ------ stepsize= -0.0001 ----------------------- | Etotal =-16655.768 grad(E)=2.102 E(BOND)=373.054 E(ANGL)=206.171 | | E(DIHE)=854.949 E(IMPR)=55.772 E(VDW )=721.407 E(ELEC)=-18918.112 | | E(HARM)=1.244 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=47.875 | | 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= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-16680.378 grad(E)=1.767 E(BOND)=368.749 E(ANGL)=203.346 | | E(DIHE)=854.129 E(IMPR)=56.746 E(VDW )=719.286 E(ELEC)=-18934.651 | | E(HARM)=2.553 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=46.781 | | E(COUP)=0.000 E(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 =-16681.488 grad(E)=2.157 E(BOND)=370.829 E(ANGL)=204.311 | | E(DIHE)=853.927 E(IMPR)=57.052 E(VDW )=718.822 E(ELEC)=-18939.024 | | E(HARM)=3.019 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=46.535 | | E(COUP)=0.000 E(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 =-16707.884 grad(E)=2.316 E(BOND)=378.234 E(ANGL)=210.490 | | E(DIHE)=852.831 E(IMPR)=58.820 E(VDW )=723.129 E(ELEC)=-18985.289 | | E(HARM)=5.815 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=43.602 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-16707.896 grad(E)=2.364 E(BOND)=378.781 E(ANGL)=210.722 | | E(DIHE)=852.808 E(IMPR)=58.863 E(VDW )=723.236 E(ELEC)=-18986.286 | | E(HARM)=5.889 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=43.542 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-16737.614 grad(E)=2.462 E(BOND)=387.587 E(ANGL)=217.760 | | E(DIHE)=851.765 E(IMPR)=60.460 E(VDW )=731.072 E(ELEC)=-19040.659 | | E(HARM)=9.771 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=41.212 | | E(COUP)=0.000 E(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 =-16738.149 grad(E)=2.800 E(BOND)=391.582 E(ANGL)=219.599 | | E(DIHE)=851.611 E(IMPR)=60.732 E(VDW )=732.364 E(ELEC)=-19048.909 | | E(HARM)=10.485 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=40.882 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-16779.515 grad(E)=1.965 E(BOND)=386.095 E(ANGL)=219.015 | | E(DIHE)=850.390 E(IMPR)=61.830 E(VDW )=738.890 E(ELEC)=-19095.027 | | E(HARM)=16.680 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=40.317 | | 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 558964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16786.322 grad(E)=2.682 E(BOND)=394.426 E(ANGL)=222.902 | | E(DIHE)=849.675 E(IMPR)=62.671 E(VDW )=743.333 E(ELEC)=-19123.056 | | E(HARM)=21.380 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=40.097 | | E(COUP)=0.000 E(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 =-16819.164 grad(E)=3.504 E(BOND)=411.336 E(ANGL)=235.313 | | E(DIHE)=847.710 E(IMPR)=64.773 E(VDW )=749.779 E(ELEC)=-19210.326 | | E(HARM)=35.484 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=44.042 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-16821.476 grad(E)=2.745 E(BOND)=401.451 E(ANGL)=231.204 | | E(DIHE)=848.098 E(IMPR)=64.285 E(VDW )=748.217 E(ELEC)=-19192.435 | | E(HARM)=32.231 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=43.166 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-16862.016 grad(E)=2.392 E(BOND)=400.913 E(ANGL)=236.103 | | E(DIHE)=846.566 E(IMPR)=64.932 E(VDW )=753.840 E(ELEC)=-19258.896 | | E(HARM)=45.094 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=47.143 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-16863.123 grad(E)=2.793 E(BOND)=405.581 E(ANGL)=238.278 | | E(DIHE)=846.287 E(IMPR)=65.107 E(VDW )=755.166 E(ELEC)=-19271.969 | | E(HARM)=47.948 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=47.992 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-16903.984 grad(E)=3.137 E(BOND)=399.293 E(ANGL)=236.605 | | E(DIHE)=844.424 E(IMPR)=65.183 E(VDW )=765.884 E(ELEC)=-19334.884 | | E(HARM)=66.705 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=49.889 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-16904.003 grad(E)=3.073 E(BOND)=398.811 E(ANGL)=236.458 | | E(DIHE)=844.460 E(IMPR)=65.175 E(VDW )=765.639 E(ELEC)=-19333.547 | | E(HARM)=66.267 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=49.842 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-16949.446 grad(E)=2.580 E(BOND)=393.414 E(ANGL)=243.710 | | E(DIHE)=842.877 E(IMPR)=64.735 E(VDW )=781.726 E(ELEC)=-19412.502 | | E(HARM)=87.684 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=47.301 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-16949.985 grad(E)=2.829 E(BOND)=395.996 E(ANGL)=245.739 | | E(DIHE)=842.699 E(IMPR)=64.735 E(VDW )=783.815 E(ELEC)=-19422.171 | | E(HARM)=90.563 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=47.044 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-16981.580 grad(E)=3.065 E(BOND)=398.958 E(ANGL)=251.199 | | E(DIHE)=841.345 E(IMPR)=63.747 E(VDW )=802.811 E(ELEC)=-19495.288 | | E(HARM)=111.676 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=42.171 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-16982.183 grad(E)=2.727 E(BOND)=395.406 E(ANGL)=249.750 | | E(DIHE)=841.502 E(IMPR)=63.829 E(VDW )=800.397 E(ELEC)=-19486.433 | | E(HARM)=108.960 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=42.708 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-17015.844 grad(E)=2.441 E(BOND)=393.030 E(ANGL)=243.073 | | E(DIHE)=840.466 E(IMPR)=63.655 E(VDW )=815.566 E(ELEC)=-19538.096 | | E(HARM)=125.203 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=39.107 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-17016.904 grad(E)=2.798 E(BOND)=396.753 E(ANGL)=242.846 | | E(DIHE)=840.256 E(IMPR)=63.671 E(VDW )=818.948 E(ELEC)=-19549.101 | | E(HARM)=128.889 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=38.428 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-17047.276 grad(E)=2.977 E(BOND)=411.963 E(ANGL)=242.666 | | E(DIHE)=839.291 E(IMPR)=62.780 E(VDW )=831.289 E(ELEC)=-19624.534 | | E(HARM)=148.526 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=37.742 | | 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= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-17047.764 grad(E)=2.687 E(BOND)=407.515 E(ANGL)=241.932 | | E(DIHE)=839.392 E(IMPR)=62.847 E(VDW )=829.841 E(ELEC)=-19616.077 | | E(HARM)=146.201 E(CDIH)=2.800 E(NCS )=0.000 E(NOE )=37.785 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17080.150 grad(E)=2.493 E(BOND)=403.195 E(ANGL)=230.786 | | E(DIHE)=838.547 E(IMPR)=62.556 E(VDW )=833.414 E(ELEC)=-19652.593 | | E(HARM)=160.494 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=40.393 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-17080.245 grad(E)=2.630 E(BOND)=404.159 E(ANGL)=230.543 | | E(DIHE)=838.502 E(IMPR)=62.549 E(VDW )=833.674 E(ELEC)=-19654.685 | | E(HARM)=161.355 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=40.563 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-17113.646 grad(E)=2.237 E(BOND)=408.517 E(ANGL)=228.672 | | E(DIHE)=837.251 E(IMPR)=62.528 E(VDW )=841.057 E(ELEC)=-19718.834 | | E(HARM)=180.697 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=44.295 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-17113.810 grad(E)=2.397 E(BOND)=410.390 E(ANGL)=229.040 | | E(DIHE)=837.165 E(IMPR)=62.547 E(VDW )=841.707 E(ELEC)=-19723.667 | | E(HARM)=182.240 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=44.617 | | 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= 0.0005 ----------------------- | Etotal =-17142.003 grad(E)=2.177 E(BOND)=403.132 E(ANGL)=228.634 | | E(DIHE)=836.223 E(IMPR)=63.239 E(VDW )=850.513 E(ELEC)=-19770.085 | | E(HARM)=198.771 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=46.007 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-17142.007 grad(E)=2.203 E(BOND)=403.278 E(ANGL)=228.699 | | E(DIHE)=836.213 E(IMPR)=63.251 E(VDW )=850.626 E(ELEC)=-19770.649 | | E(HARM)=198.981 E(CDIH)=1.566 E(NCS )=0.000 E(NOE )=46.028 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-17163.959 grad(E)=2.217 E(BOND)=394.366 E(ANGL)=226.176 | | E(DIHE)=835.147 E(IMPR)=64.316 E(VDW )=859.710 E(ELEC)=-19803.429 | | E(HARM)=214.376 E(CDIH)=1.393 E(NCS )=0.000 E(NOE )=43.986 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-17164.086 grad(E)=2.056 E(BOND)=393.825 E(ANGL)=226.009 | | E(DIHE)=835.218 E(IMPR)=64.229 E(VDW )=859.031 E(ELEC)=-19801.113 | | E(HARM)=213.243 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=44.109 | | 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 559919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-17187.048 grad(E)=1.713 E(BOND)=393.240 E(ANGL)=230.183 | | E(DIHE)=833.622 E(IMPR)=65.932 E(VDW )=866.583 E(ELEC)=-19845.783 | | E(HARM)=227.231 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=40.171 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-17187.934 grad(E)=2.052 E(BOND)=396.183 E(ANGL)=231.988 | | E(DIHE)=833.256 E(IMPR)=66.377 E(VDW )=868.603 E(ELEC)=-19856.484 | | E(HARM)=230.732 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=39.312 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-17209.757 grad(E)=2.269 E(BOND)=403.010 E(ANGL)=237.733 | | E(DIHE)=831.367 E(IMPR)=68.247 E(VDW )=876.339 E(ELEC)=-19914.321 | | E(HARM)=249.434 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=36.231 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5890 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5890 atoms have been selected out of 5890 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68011 -24.34955 -39.35484 velocity [A/ps] : 0.00499 -0.00784 0.00455 ang. mom. [amu A/ps] : -4942.20218-171453.03801 54478.33959 kin. ener. [Kcal/mol] : 0.03763 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68011 -24.34955 -39.35484 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)=-15727.456 E(kin)=1731.736 temperature=98.636 | | Etotal =-17459.192 grad(E)=2.329 E(BOND)=403.010 E(ANGL)=237.733 | | E(DIHE)=831.367 E(IMPR)=68.247 E(VDW )=876.339 E(ELEC)=-19914.321 | | E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=36.231 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14102.008 E(kin)=1550.916 temperature=88.337 | | Etotal =-15652.924 grad(E)=16.375 E(BOND)=964.439 E(ANGL)=635.763 | | E(DIHE)=829.098 E(IMPR)=90.837 E(VDW )=835.580 E(ELEC)=-19624.483 | | E(HARM)=559.487 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=50.949 | | 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)=-14706.647 E(kin)=1494.026 temperature=85.097 | | Etotal =-16200.674 grad(E)=13.617 E(BOND)=747.925 E(ANGL)=516.230 | | E(DIHE)=829.684 E(IMPR)=80.458 E(VDW )=910.711 E(ELEC)=-19765.546 | | E(HARM)=431.656 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=44.278 | | 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 50 steps ----------------------- | E(kin)+E(total)=514.786 E(kin)=181.057 temperature=10.313 | | Etotal =417.899 grad(E)=2.357 E(BOND)=98.571 E(ANGL)=89.667 | | E(DIHE)=1.522 E(IMPR)=5.466 E(VDW )=41.944 E(ELEC)=122.387 | | E(HARM)=192.919 E(CDIH)=0.916 E(NCS )=0.000 E(NOE )=5.200 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14338.257 E(kin)=1776.660 temperature=101.195 | | Etotal =-16114.917 grad(E)=15.767 E(BOND)=744.967 E(ANGL)=606.530 | | E(DIHE)=824.908 E(IMPR)=89.948 E(VDW )=966.517 E(ELEC)=-19889.110 | | E(HARM)=499.081 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=38.510 | | 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)=-14174.896 E(kin)=1803.212 temperature=102.707 | | Etotal =-15978.108 grad(E)=14.867 E(BOND)=791.095 E(ANGL)=580.388 | | E(DIHE)=826.027 E(IMPR)=92.729 E(VDW )=899.194 E(ELEC)=-19790.920 | | E(HARM)=575.040 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=43.938 | | 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)=78.312 E(kin)=125.902 temperature=7.171 | | Etotal =152.616 grad(E)=1.604 E(BOND)=87.380 E(ANGL)=66.278 | | E(DIHE)=1.986 E(IMPR)=1.454 E(VDW )=32.243 E(ELEC)=102.237 | | E(HARM)=42.528 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=4.712 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14440.772 E(kin)=1648.619 temperature=93.902 | | Etotal =-16089.391 grad(E)=14.242 E(BOND)=769.510 E(ANGL)=548.309 | | E(DIHE)=827.856 E(IMPR)=86.594 E(VDW )=904.952 E(ELEC)=-19778.233 | | E(HARM)=503.348 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=44.108 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=454.157 E(kin)=219.580 temperature=12.507 | | Etotal =333.691 grad(E)=2.111 E(BOND)=95.612 E(ANGL)=85.121 | | E(DIHE)=2.544 E(IMPR)=7.324 E(VDW )=37.850 E(ELEC)=113.475 | | E(HARM)=157.013 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=4.965 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14332.013 E(kin)=1851.397 temperature=105.452 | | Etotal =-16183.409 grad(E)=13.439 E(BOND)=731.464 E(ANGL)=507.048 | | E(DIHE)=832.543 E(IMPR)=83.471 E(VDW )=883.656 E(ELEC)=-19825.212 | | E(HARM)=552.216 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=48.886 | | 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)=-14345.974 E(kin)=1757.078 temperature=100.079 | | Etotal =-16103.052 grad(E)=14.410 E(BOND)=771.541 E(ANGL)=565.500 | | E(DIHE)=826.888 E(IMPR)=87.424 E(VDW )=917.548 E(ELEC)=-19833.365 | | E(HARM)=512.719 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=44.564 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.861 E(kin)=106.068 temperature=6.041 | | Etotal =102.587 grad(E)=1.424 E(BOND)=75.706 E(ANGL)=47.583 | | E(DIHE)=3.315 E(IMPR)=2.968 E(VDW )=23.899 E(ELEC)=24.102 | | E(HARM)=27.701 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=3.752 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14409.172 E(kin)=1684.772 temperature=95.961 | | Etotal =-16093.945 grad(E)=14.298 E(BOND)=770.187 E(ANGL)=554.039 | | E(DIHE)=827.533 E(IMPR)=86.871 E(VDW )=909.151 E(ELEC)=-19796.610 | | E(HARM)=506.472 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=44.260 | | 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 150 steps ----------------------- | E(kin)+E(total)=373.613 E(kin)=196.234 temperature=11.177 | | Etotal =278.895 grad(E)=1.911 E(BOND)=89.475 E(ANGL)=75.171 | | E(DIHE)=2.861 E(IMPR)=6.233 E(VDW )=34.362 E(ELEC)=97.229 | | E(HARM)=129.269 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=4.601 | | 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 560584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14433.008 E(kin)=1701.741 temperature=96.928 | | Etotal =-16134.748 grad(E)=14.840 E(BOND)=805.442 E(ANGL)=561.957 | | E(DIHE)=837.325 E(IMPR)=87.995 E(VDW )=919.626 E(ELEC)=-19887.709 | | E(HARM)=497.825 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=37.467 | | 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)=-14388.434 E(kin)=1771.122 temperature=100.879 | | Etotal =-16159.556 grad(E)=14.359 E(BOND)=756.381 E(ANGL)=550.335 | | E(DIHE)=836.658 E(IMPR)=89.058 E(VDW )=885.110 E(ELEC)=-19858.474 | | E(HARM)=531.611 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=45.580 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.425 E(kin)=72.093 temperature=4.106 | | Etotal =69.916 grad(E)=0.762 E(BOND)=59.550 E(ANGL)=31.761 | | E(DIHE)=2.372 E(IMPR)=2.273 E(VDW )=19.388 E(ELEC)=25.894 | | E(HARM)=17.993 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=5.430 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14403.988 E(kin)=1706.360 temperature=97.191 | | Etotal =-16110.347 grad(E)=14.313 E(BOND)=766.735 E(ANGL)=553.113 | | E(DIHE)=829.814 E(IMPR)=87.417 E(VDW )=903.141 E(ELEC)=-19812.076 | | E(HARM)=512.756 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=44.590 | | 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 200 steps ----------------------- | E(kin)+E(total)=323.895 E(kin)=177.703 temperature=10.122 | | Etotal =245.695 grad(E)=1.699 E(BOND)=83.226 E(ANGL)=67.028 | | E(DIHE)=4.812 E(IMPR)=5.597 E(VDW )=32.983 E(ELEC)=89.304 | | E(HARM)=112.838 E(CDIH)=1.096 E(NCS )=0.000 E(NOE )=4.856 | | 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] : 10.68180 -24.34887 -39.35545 velocity [A/ps] : -0.01616 -0.02050 -0.00343 ang. mom. [amu A/ps] : 104116.70436 121906.28641 29642.48233 kin. ener. [Kcal/mol] : 0.24392 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: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68180 -24.34887 -39.35545 velocity [A/ps] : 0.00690 0.02546 -0.01629 ang. mom. [amu A/ps] : 105325.89511 106862.73819 75628.11622 kin. ener. [Kcal/mol] : 0.33818 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68180 -24.34887 -39.35545 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)=-13062.318 E(kin)=3570.256 temperature=203.354 | | Etotal =-16632.573 grad(E)=14.572 E(BOND)=805.442 E(ANGL)=561.957 | | E(DIHE)=837.325 E(IMPR)=87.995 E(VDW )=919.626 E(ELEC)=-19887.709 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=37.467 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10871.684 E(kin)=3319.631 temperature=189.079 | | Etotal =-14191.315 grad(E)=23.209 E(BOND)=1510.875 E(ANGL)=1016.652 | | E(DIHE)=831.408 E(IMPR)=106.712 E(VDW )=877.027 E(ELEC)=-19640.796 | | E(HARM)=1040.518 E(CDIH)=6.625 E(NCS )=0.000 E(NOE )=59.665 | | 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)=-11720.614 E(kin)=3152.799 temperature=179.577 | | Etotal =-14873.413 grad(E)=21.260 E(BOND)=1256.897 E(ANGL)=880.443 | | E(DIHE)=835.869 E(IMPR)=97.555 E(VDW )=951.569 E(ELEC)=-19751.878 | | E(HARM)=800.260 E(CDIH)=5.964 E(NCS )=0.000 E(NOE )=49.910 | | 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)=718.047 E(kin)=220.738 temperature=12.573 | | Etotal =598.620 grad(E)=1.798 E(BOND)=123.326 E(ANGL)=113.953 | | E(DIHE)=2.101 E(IMPR)=7.376 E(VDW )=53.360 E(ELEC)=113.404 | | E(HARM)=344.633 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=5.708 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10938.109 E(kin)=3514.282 temperature=200.166 | | Etotal =-14452.391 grad(E)=23.506 E(BOND)=1341.780 E(ANGL)=1021.937 | | E(DIHE)=831.036 E(IMPR)=105.273 E(VDW )=1037.949 E(ELEC)=-19761.983 | | E(HARM)=918.899 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=47.047 | | 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)=-10876.384 E(kin)=3529.256 temperature=201.019 | | Etotal =-14405.639 grad(E)=22.668 E(BOND)=1364.530 E(ANGL)=982.956 | | E(DIHE)=831.112 E(IMPR)=107.692 E(VDW )=905.175 E(ELEC)=-19637.331 | | E(HARM)=982.305 E(CDIH)=6.306 E(NCS )=0.000 E(NOE )=51.615 | | 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)=35.237 E(kin)=121.793 temperature=6.937 | | Etotal =124.028 grad(E)=1.040 E(BOND)=90.782 E(ANGL)=68.486 | | E(DIHE)=0.945 E(IMPR)=3.557 E(VDW )=46.842 E(ELEC)=64.067 | | E(HARM)=27.508 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=5.610 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11298.499 E(kin)=3341.027 temperature=190.298 | | Etotal =-14639.526 grad(E)=21.964 E(BOND)=1310.713 E(ANGL)=931.699 | | E(DIHE)=833.490 E(IMPR)=102.623 E(VDW )=928.372 E(ELEC)=-19694.604 | | E(HARM)=891.282 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=50.763 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=660.756 E(kin)=259.247 temperature=14.766 | | Etotal =491.495 grad(E)=1.628 E(BOND)=120.920 E(ANGL)=107.075 | | E(DIHE)=2.883 E(IMPR)=7.696 E(VDW )=55.307 E(ELEC)=108.457 | | E(HARM)=260.863 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=5.723 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10925.236 E(kin)=3520.829 temperature=200.539 | | Etotal =-14446.065 grad(E)=22.452 E(BOND)=1332.919 E(ANGL)=971.463 | | E(DIHE)=837.858 E(IMPR)=105.041 E(VDW )=901.048 E(ELEC)=-19612.167 | | E(HARM)=954.902 E(CDIH)=9.050 E(NCS )=0.000 E(NOE )=53.820 | | 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)=-10942.525 E(kin)=3508.446 temperature=199.834 | | Etotal =-14450.971 grad(E)=22.530 E(BOND)=1349.569 E(ANGL)=967.383 | | E(DIHE)=832.464 E(IMPR)=102.293 E(VDW )=977.823 E(ELEC)=-19664.255 | | E(HARM)=927.412 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=50.348 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.933 E(kin)=99.220 temperature=5.651 | | Etotal =97.309 grad(E)=0.947 E(BOND)=70.353 E(ANGL)=52.086 | | E(DIHE)=2.880 E(IMPR)=3.682 E(VDW )=45.620 E(ELEC)=49.411 | | E(HARM)=13.401 E(CDIH)=1.227 E(NCS )=0.000 E(NOE )=5.621 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11179.841 E(kin)=3396.833 temperature=193.476 | | Etotal =-14576.674 grad(E)=22.153 E(BOND)=1323.665 E(ANGL)=943.594 | | E(DIHE)=833.148 E(IMPR)=102.513 E(VDW )=944.856 E(ELEC)=-19684.488 | | E(HARM)=903.326 E(CDIH)=6.088 E(NCS )=0.000 E(NOE )=50.624 | | 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)=565.049 E(kin)=233.059 temperature=13.275 | | Etotal =414.852 grad(E)=1.462 E(BOND)=108.319 E(ANGL)=93.971 | | E(DIHE)=2.922 E(IMPR)=6.635 E(VDW )=57.240 E(ELEC)=94.130 | | E(HARM)=213.814 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=5.693 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11028.885 E(kin)=3581.579 temperature=203.999 | | Etotal =-14610.463 grad(E)=21.640 E(BOND)=1327.125 E(ANGL)=892.122 | | E(DIHE)=838.050 E(IMPR)=96.175 E(VDW )=1012.915 E(ELEC)=-19691.011 | | E(HARM)=866.992 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=43.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10967.021 E(kin)=3530.539 temperature=201.092 | | Etotal =-14497.560 grad(E)=22.475 E(BOND)=1343.698 E(ANGL)=954.968 | | E(DIHE)=839.867 E(IMPR)=101.983 E(VDW )=941.405 E(ELEC)=-19670.896 | | E(HARM)=932.673 E(CDIH)=7.136 E(NCS )=0.000 E(NOE )=51.605 | | 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)=24.676 E(kin)=73.695 temperature=4.198 | | Etotal =76.812 grad(E)=0.656 E(BOND)=63.509 E(ANGL)=38.169 | | E(DIHE)=1.025 E(IMPR)=2.235 E(VDW )=35.688 E(ELEC)=43.158 | | E(HARM)=35.465 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=6.493 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11126.636 E(kin)=3430.260 temperature=195.380 | | Etotal =-14556.896 grad(E)=22.233 E(BOND)=1328.673 E(ANGL)=946.437 | | E(DIHE)=834.828 E(IMPR)=102.381 E(VDW )=943.993 E(ELEC)=-19681.090 | | E(HARM)=910.663 E(CDIH)=6.350 E(NCS )=0.000 E(NOE )=50.869 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=498.101 E(kin)=213.183 temperature=12.142 | | Etotal =362.940 grad(E)=1.315 E(BOND)=99.415 E(ANGL)=83.734 | | E(DIHE)=3.890 E(IMPR)=5.858 E(VDW )=52.706 E(ELEC)=84.532 | | E(HARM)=186.449 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=5.918 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.67889 -24.35220 -39.35826 velocity [A/ps] : -0.01140 0.00667 -0.00152 ang. mom. [amu A/ps] : 43153.52563 -39971.84573 156115.29018 kin. ener. [Kcal/mol] : 0.06223 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: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.67889 -24.35220 -39.35826 velocity [A/ps] : -0.01399 0.02187 0.00840 ang. mom. [amu A/ps] : -32560.49949 -71194.73810 110156.68634 kin. ener. [Kcal/mol] : 0.26206 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.67889 -24.35220 -39.35826 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)=-10172.525 E(kin)=5304.930 temperature=302.158 | | Etotal =-15477.455 grad(E)=21.200 E(BOND)=1327.125 E(ANGL)=892.122 | | E(DIHE)=838.050 E(IMPR)=96.175 E(VDW )=1012.915 E(ELEC)=-19691.011 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=43.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7256.450 E(kin)=5081.601 temperature=289.437 | | Etotal =-12338.051 grad(E)=29.523 E(BOND)=2111.133 E(ANGL)=1388.075 | | E(DIHE)=847.348 E(IMPR)=119.507 E(VDW )=843.559 E(ELEC)=-19175.107 | | E(HARM)=1457.946 E(CDIH)=7.653 E(NCS )=0.000 E(NOE )=61.834 | | 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)=-8420.018 E(kin)=4790.213 temperature=272.840 | | Etotal =-13210.231 grad(E)=27.231 E(BOND)=1814.996 E(ANGL)=1256.069 | | E(DIHE)=841.211 E(IMPR)=107.610 E(VDW )=984.325 E(ELEC)=-19447.394 | | E(HARM)=1165.646 E(CDIH)=9.135 E(NCS )=0.000 E(NOE )=58.171 | | 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)=976.480 E(kin)=276.502 temperature=15.749 | | Etotal =832.381 grad(E)=1.786 E(BOND)=159.977 E(ANGL)=121.863 | | E(DIHE)=4.021 E(IMPR)=7.200 E(VDW )=105.084 E(ELEC)=212.360 | | E(HARM)=501.930 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=7.782 | | 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 561618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7336.399 E(kin)=5238.800 temperature=298.391 | | Etotal =-12575.200 grad(E)=29.849 E(BOND)=1988.750 E(ANGL)=1481.917 | | E(DIHE)=854.995 E(IMPR)=112.376 E(VDW )=1090.836 E(ELEC)=-19491.357 | | E(HARM)=1326.263 E(CDIH)=9.404 E(NCS )=0.000 E(NOE )=51.616 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7288.421 E(kin)=5285.639 temperature=301.059 | | Etotal =-12574.059 grad(E)=28.833 E(BOND)=1981.567 E(ANGL)=1390.616 | | E(DIHE)=851.649 E(IMPR)=114.848 E(VDW )=949.625 E(ELEC)=-19290.157 | | E(HARM)=1361.957 E(CDIH)=9.376 E(NCS )=0.000 E(NOE )=56.459 | | 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)=28.768 E(kin)=114.551 temperature=6.525 | | Etotal =114.408 grad(E)=0.853 E(BOND)=78.515 E(ANGL)=76.255 | | E(DIHE)=2.988 E(IMPR)=3.610 E(VDW )=60.772 E(ELEC)=79.372 | | E(HARM)=21.655 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=6.299 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7854.219 E(kin)=5037.926 temperature=286.950 | | Etotal =-12892.145 grad(E)=28.032 E(BOND)=1898.282 E(ANGL)=1323.342 | | E(DIHE)=846.430 E(IMPR)=111.229 E(VDW )=966.975 E(ELEC)=-19368.776 | | E(HARM)=1263.802 E(CDIH)=9.255 E(NCS )=0.000 E(NOE )=57.315 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=892.916 E(kin)=325.806 temperature=18.557 | | Etotal =673.908 grad(E)=1.613 E(BOND)=151.047 E(ANGL)=121.895 | | E(DIHE)=6.308 E(IMPR)=6.748 E(VDW )=87.573 E(ELEC)=178.548 | | E(HARM)=368.559 E(CDIH)=2.444 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 | ------------------------------------------------------------------------------- NBONDS: found 561270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7308.762 E(kin)=5260.508 temperature=299.627 | | Etotal =-12569.270 grad(E)=28.456 E(BOND)=2034.264 E(ANGL)=1398.035 | | E(DIHE)=850.641 E(IMPR)=114.757 E(VDW )=931.222 E(ELEC)=-19355.644 | | E(HARM)=1380.636 E(CDIH)=8.608 E(NCS )=0.000 E(NOE )=68.211 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7357.501 E(kin)=5260.420 temperature=299.622 | | Etotal =-12617.921 grad(E)=28.694 E(BOND)=1964.694 E(ANGL)=1390.815 | | E(DIHE)=852.202 E(IMPR)=117.956 E(VDW )=1000.645 E(ELEC)=-19323.017 | | E(HARM)=1309.543 E(CDIH)=9.695 E(NCS )=0.000 E(NOE )=59.546 | | 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)=22.992 E(kin)=97.725 temperature=5.566 | | Etotal =100.879 grad(E)=0.789 E(BOND)=66.924 E(ANGL)=61.324 | | E(DIHE)=2.257 E(IMPR)=4.357 E(VDW )=59.306 E(ELEC)=70.274 | | E(HARM)=34.490 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=8.032 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7688.646 E(kin)=5112.091 temperature=291.174 | | Etotal =-12800.737 grad(E)=28.253 E(BOND)=1920.419 E(ANGL)=1345.833 | | E(DIHE)=848.354 E(IMPR)=113.471 E(VDW )=978.198 E(ELEC)=-19353.523 | | E(HARM)=1279.049 E(CDIH)=9.402 E(NCS )=0.000 E(NOE )=58.059 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=765.857 E(kin)=291.463 temperature=16.601 | | Etotal =568.217 grad(E)=1.428 E(BOND)=132.978 E(ANGL)=110.321 | | E(DIHE)=5.969 E(IMPR)=6.837 E(VDW )=80.851 E(ELEC)=152.854 | | E(HARM)=302.355 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=7.518 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7431.788 E(kin)=5387.401 temperature=306.855 | | Etotal =-12819.189 grad(E)=28.019 E(BOND)=1891.544 E(ANGL)=1314.102 | | E(DIHE)=843.134 E(IMPR)=111.841 E(VDW )=968.668 E(ELEC)=-19278.091 | | E(HARM)=1272.091 E(CDIH)=8.589 E(NCS )=0.000 E(NOE )=48.932 | | 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)=-7344.327 E(kin)=5292.195 temperature=301.432 | | Etotal =-12636.522 grad(E)=28.701 E(BOND)=1966.558 E(ANGL)=1378.616 | | E(DIHE)=852.007 E(IMPR)=116.056 E(VDW )=950.530 E(ELEC)=-19328.217 | | E(HARM)=1360.778 E(CDIH)=9.148 E(NCS )=0.000 E(NOE )=58.002 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.019 E(kin)=81.252 temperature=4.628 | | Etotal =95.828 grad(E)=0.583 E(BOND)=65.072 E(ANGL)=46.910 | | E(DIHE)=2.612 E(IMPR)=3.185 E(VDW )=15.613 E(ELEC)=43.206 | | E(HARM)=52.575 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=7.578 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7602.566 E(kin)=5157.117 temperature=293.738 | | Etotal =-12759.683 grad(E)=28.365 E(BOND)=1931.954 E(ANGL)=1354.029 | | E(DIHE)=849.267 E(IMPR)=114.117 E(VDW )=971.281 E(ELEC)=-19347.196 | | E(HARM)=1299.481 E(CDIH)=9.338 E(NCS )=0.000 E(NOE )=58.045 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=680.143 E(kin)=267.293 temperature=15.224 | | Etotal =499.505 grad(E)=1.285 E(BOND)=121.327 E(ANGL)=99.397 | | E(DIHE)=5.561 E(IMPR)=6.233 E(VDW )=71.465 E(ELEC)=134.573 | | E(HARM)=265.532 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=7.533 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68348 -24.35338 -39.35783 velocity [A/ps] : 0.04494 -0.03827 -0.01605 ang. mom. [amu A/ps] : 60467.27418 175647.34592-162257.95099 kin. ener. [Kcal/mol] : 1.31675 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: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68348 -24.35338 -39.35783 velocity [A/ps] : 0.02647 -0.01883 -0.00212 ang. mom. [amu A/ps] :-149447.61506-240693.48540 63000.60998 kin. ener. [Kcal/mol] : 0.37282 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68348 -24.35338 -39.35783 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)=-7047.884 E(kin)=7043.396 temperature=401.177 | | Etotal =-14091.280 grad(E)=27.549 E(BOND)=1891.544 E(ANGL)=1314.102 | | E(DIHE)=843.134 E(IMPR)=111.841 E(VDW )=968.668 E(ELEC)=-19278.091 | | E(HARM)=0.000 E(CDIH)=8.589 E(NCS )=0.000 E(NOE )=48.932 | | 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 562181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3633.933 E(kin)=6833.343 temperature=389.213 | | Etotal =-10467.276 grad(E)=34.096 E(BOND)=2665.999 E(ANGL)=1870.420 | | E(DIHE)=844.510 E(IMPR)=122.098 E(VDW )=669.104 E(ELEC)=-18611.797 | | E(HARM)=1885.018 E(CDIH)=10.716 E(NCS )=0.000 E(NOE )=76.657 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5071.139 E(kin)=6461.414 temperature=368.028 | | Etotal =-11532.553 grad(E)=32.255 E(BOND)=2381.935 E(ANGL)=1681.968 | | E(DIHE)=844.527 E(IMPR)=121.145 E(VDW )=892.966 E(ELEC)=-19006.146 | | E(HARM)=1475.406 E(CDIH)=10.243 E(NCS )=0.000 E(NOE )=65.402 | | 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)=1152.205 E(kin)=292.858 temperature=16.681 | | Etotal =1017.369 grad(E)=1.637 E(BOND)=185.576 E(ANGL)=138.148 | | E(DIHE)=1.128 E(IMPR)=5.813 E(VDW )=127.818 E(ELEC)=239.820 | | E(HARM)=645.880 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=9.292 | | 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 562698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3679.559 E(kin)=6981.653 temperature=397.660 | | Etotal =-10661.212 grad(E)=34.613 E(BOND)=2612.690 E(ANGL)=1856.929 | | E(DIHE)=852.113 E(IMPR)=126.947 E(VDW )=1042.490 E(ELEC)=-18969.591 | | E(HARM)=1733.964 E(CDIH)=22.222 E(NCS )=0.000 E(NOE )=61.024 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3655.514 E(kin)=7035.636 temperature=400.735 | | Etotal =-10691.150 grad(E)=34.034 E(BOND)=2601.572 E(ANGL)=1819.986 | | E(DIHE)=845.707 E(IMPR)=131.060 E(VDW )=842.798 E(ELEC)=-18755.406 | | E(HARM)=1745.175 E(CDIH)=11.207 E(NCS )=0.000 E(NOE )=66.751 | | 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)=40.927 E(kin)=100.208 temperature=5.708 | | Etotal =102.306 grad(E)=0.561 E(BOND)=86.219 E(ANGL)=63.620 | | E(DIHE)=3.474 E(IMPR)=5.478 E(VDW )=104.676 E(ELEC)=105.380 | | E(HARM)=39.147 E(CDIH)=3.845 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 100 steps ----------------------------- | E(kin)+E(total)=-4363.327 E(kin)=6748.525 temperature=384.382 | | Etotal =-11111.851 grad(E)=33.145 E(BOND)=2491.754 E(ANGL)=1750.977 | | E(DIHE)=845.117 E(IMPR)=126.102 E(VDW )=867.882 E(ELEC)=-18880.776 | | E(HARM)=1610.290 E(CDIH)=10.725 E(NCS )=0.000 E(NOE )=66.077 | | 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 100 steps ----------------------- | E(kin)+E(total)=1079.641 E(kin)=361.021 temperature=20.563 | | Etotal =836.506 grad(E)=1.513 E(BOND)=181.649 E(ANGL)=127.783 | | E(DIHE)=2.650 E(IMPR)=7.515 E(VDW )=119.484 E(ELEC)=223.667 | | E(HARM)=477.012 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=7.777 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3679.919 E(kin)=6957.352 temperature=396.276 | | Etotal =-10637.271 grad(E)=34.257 E(BOND)=2595.830 E(ANGL)=1800.746 | | E(DIHE)=857.156 E(IMPR)=130.904 E(VDW )=865.007 E(ELEC)=-18643.440 | | E(HARM)=1683.202 E(CDIH)=9.290 E(NCS )=0.000 E(NOE )=64.034 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3716.166 E(kin)=7020.813 temperature=399.891 | | Etotal =-10736.980 grad(E)=33.920 E(BOND)=2589.913 E(ANGL)=1795.625 | | E(DIHE)=853.683 E(IMPR)=121.443 E(VDW )=984.052 E(ELEC)=-18839.481 | | E(HARM)=1683.685 E(CDIH)=11.405 E(NCS )=0.000 E(NOE )=62.695 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.225 E(kin)=91.442 temperature=5.208 | | Etotal =95.903 grad(E)=0.567 E(BOND)=63.217 E(ANGL)=59.757 | | E(DIHE)=3.743 E(IMPR)=3.921 E(VDW )=53.291 E(ELEC)=86.295 | | E(HARM)=16.777 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=8.368 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4147.607 E(kin)=6839.288 temperature=389.551 | | Etotal =-10986.894 grad(E)=33.403 E(BOND)=2524.473 E(ANGL)=1765.860 | | E(DIHE)=847.972 E(IMPR)=124.549 E(VDW )=906.606 E(ELEC)=-18867.011 | | E(HARM)=1634.755 E(CDIH)=10.952 E(NCS )=0.000 E(NOE )=64.949 | | 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 150 steps ----------------------- | E(kin)+E(total)=933.055 E(kin)=325.813 temperature=18.558 | | Etotal =707.665 grad(E)=1.329 E(BOND)=159.596 E(ANGL)=111.888 | | E(DIHE)=5.065 E(IMPR)=6.899 E(VDW )=116.031 E(ELEC)=190.296 | | E(HARM)=391.132 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=8.137 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3855.284 E(kin)=7217.910 temperature=411.117 | | Etotal =-11073.194 grad(E)=33.215 E(BOND)=2480.060 E(ANGL)=1652.877 | | E(DIHE)=855.307 E(IMPR)=118.951 E(VDW )=873.567 E(ELEC)=-18713.965 | | E(HARM)=1584.976 E(CDIH)=16.037 E(NCS )=0.000 E(NOE )=58.997 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3732.264 E(kin)=7057.989 temperature=402.008 | | Etotal =-10790.253 grad(E)=33.915 E(BOND)=2572.328 E(ANGL)=1791.607 | | E(DIHE)=853.606 E(IMPR)=131.853 E(VDW )=850.585 E(ELEC)=-18723.674 | | E(HARM)=1656.598 E(CDIH)=12.170 E(NCS )=0.000 E(NOE )=64.674 | | 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 50 steps ----------------------- | E(kin)+E(total)=50.180 E(kin)=71.493 temperature=4.072 | | Etotal =99.118 grad(E)=0.409 E(BOND)=85.411 E(ANGL)=54.777 | | E(DIHE)=7.561 E(IMPR)=4.942 E(VDW )=7.154 E(ELEC)=58.069 | | E(HARM)=30.917 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=6.221 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4043.771 E(kin)=6893.963 temperature=392.666 | | Etotal =-10937.734 grad(E)=33.531 E(BOND)=2536.437 E(ANGL)=1772.297 | | E(DIHE)=849.381 E(IMPR)=126.375 E(VDW )=892.600 E(ELEC)=-18831.177 | | E(HARM)=1640.216 E(CDIH)=11.256 E(NCS )=0.000 E(NOE )=64.881 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=828.202 E(kin)=299.769 temperature=17.074 | | Etotal =620.724 grad(E)=1.190 E(BOND)=146.138 E(ANGL)=101.309 | | E(DIHE)=6.284 E(IMPR)=7.198 E(VDW )=103.434 E(ELEC)=178.479 | | E(HARM)=339.215 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=7.703 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68416 -24.35363 -39.35610 velocity [A/ps] : -0.01743 0.01481 -0.01443 ang. mom. [amu A/ps] :-270691.25624 82442.61666 -1666.17373 kin. ener. [Kcal/mol] : 0.25736 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: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68416 -24.35363 -39.35610 velocity [A/ps] : -0.04507 -0.02338 0.02190 ang. mom. [amu A/ps] :-157693.33333 355697.45728-461918.06462 kin. ener. [Kcal/mol] : 1.07585 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68416 -24.35363 -39.35610 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)=-3933.991 E(kin)=8724.179 temperature=496.911 | | Etotal =-12658.170 grad(E)=32.760 E(BOND)=2480.060 E(ANGL)=1652.877 | | E(DIHE)=855.307 E(IMPR)=118.951 E(VDW )=873.567 E(ELEC)=-18713.965 | | E(HARM)=0.000 E(CDIH)=16.037 E(NCS )=0.000 E(NOE )=58.997 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-36.710 E(kin)=8520.526 temperature=485.311 | | Etotal =-8557.236 grad(E)=38.470 E(BOND)=3241.402 E(ANGL)=2201.499 | | E(DIHE)=844.202 E(IMPR)=131.643 E(VDW )=638.511 E(ELEC)=-18030.299 | | E(HARM)=2316.911 E(CDIH)=11.053 E(NCS )=0.000 E(NOE )=87.842 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1753.764 E(kin)=8135.285 temperature=463.369 | | Etotal =-9889.048 grad(E)=36.502 E(BOND)=2944.610 E(ANGL)=2049.313 | | E(DIHE)=850.530 E(IMPR)=127.785 E(VDW )=851.910 E(ELEC)=-18503.675 | | E(HARM)=1702.920 E(CDIH)=13.173 E(NCS )=0.000 E(NOE )=74.386 | | 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)=1310.690 E(kin)=293.794 temperature=16.734 | | Etotal =1191.188 grad(E)=1.539 E(BOND)=201.489 E(ANGL)=131.216 | | E(DIHE)=4.243 E(IMPR)=5.550 E(VDW )=151.914 E(ELEC)=285.323 | | E(HARM)=763.743 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=7.975 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-49.806 E(kin)=8702.225 temperature=495.660 | | Etotal =-8752.030 grad(E)=38.823 E(BOND)=3242.153 E(ANGL)=2318.922 | | E(DIHE)=855.177 E(IMPR)=144.953 E(VDW )=940.398 E(ELEC)=-18400.570 | | E(HARM)=2054.501 E(CDIH)=18.511 E(NCS )=0.000 E(NOE )=73.924 | | 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)=24.426 E(kin)=8786.686 temperature=500.471 | | Etotal =-8762.260 grad(E)=38.410 E(BOND)=3206.764 E(ANGL)=2246.271 | | E(DIHE)=849.123 E(IMPR)=135.962 E(VDW )=768.647 E(ELEC)=-18150.320 | | E(HARM)=2092.566 E(CDIH)=15.005 E(NCS )=0.000 E(NOE )=73.721 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.589 E(kin)=116.444 temperature=6.632 | | Etotal =129.038 grad(E)=0.632 E(BOND)=98.687 E(ANGL)=57.553 | | E(DIHE)=3.316 E(IMPR)=3.084 E(VDW )=76.665 E(ELEC)=96.951 | | E(HARM)=95.734 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=9.873 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-864.669 E(kin)=8460.985 temperature=481.920 | | Etotal =-9325.654 grad(E)=37.456 E(BOND)=3075.687 E(ANGL)=2147.792 | | E(DIHE)=849.827 E(IMPR)=131.874 E(VDW )=810.278 E(ELEC)=-18326.998 | | E(HARM)=1897.743 E(CDIH)=14.089 E(NCS )=0.000 E(NOE )=74.054 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1285.021 E(kin)=394.991 temperature=22.498 | | Etotal =1017.449 grad(E)=1.515 E(BOND)=205.790 E(ANGL)=141.291 | | E(DIHE)=3.872 E(IMPR)=6.072 E(VDW )=127.322 E(ELEC)=276.802 | | E(HARM)=578.092 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=8.981 | | 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 563300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-134.629 E(kin)=8859.518 temperature=504.619 | | Etotal =-8994.147 grad(E)=38.045 E(BOND)=3157.976 E(ANGL)=2217.500 | | E(DIHE)=856.505 E(IMPR)=144.515 E(VDW )=780.166 E(ELEC)=-18237.891 | | E(HARM)=2003.239 E(CDIH)=16.814 E(NCS )=0.000 E(NOE )=67.030 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-69.320 E(kin)=8795.761 temperature=500.988 | | Etotal =-8865.082 grad(E)=38.236 E(BOND)=3183.784 E(ANGL)=2230.981 | | E(DIHE)=852.267 E(IMPR)=141.351 E(VDW )=907.661 E(ELEC)=-18325.019 | | E(HARM)=2056.153 E(CDIH)=17.183 E(NCS )=0.000 E(NOE )=70.559 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.273 E(kin)=63.185 temperature=3.599 | | Etotal =70.712 grad(E)=0.329 E(BOND)=55.839 E(ANGL)=45.417 | | E(DIHE)=3.049 E(IMPR)=6.124 E(VDW )=63.525 E(ELEC)=57.508 | | E(HARM)=26.409 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=6.567 | | 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)=-599.553 E(kin)=8572.577 temperature=488.276 | | Etotal =-9172.130 grad(E)=37.716 E(BOND)=3111.720 E(ANGL)=2175.522 | | E(DIHE)=850.640 E(IMPR)=135.033 E(VDW )=842.739 E(ELEC)=-18326.338 | | E(HARM)=1950.546 E(CDIH)=15.120 E(NCS )=0.000 E(NOE )=72.889 | | 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 150 steps ----------------------- | E(kin)+E(total)=1114.274 E(kin)=360.899 temperature=20.556 | | Etotal =859.617 grad(E)=1.304 E(BOND)=178.519 E(ANGL)=124.636 | | E(DIHE)=3.797 E(IMPR)=7.552 E(VDW )=119.415 E(ELEC)=228.436 | | E(HARM)=478.124 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=8.418 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-204.686 E(kin)=8957.490 temperature=510.200 | | Etotal =-9162.176 grad(E)=37.170 E(BOND)=3028.950 E(ANGL)=2190.779 | | E(DIHE)=865.966 E(IMPR)=147.080 E(VDW )=851.587 E(ELEC)=-18261.630 | | E(HARM)=1920.424 E(CDIH)=14.547 E(NCS )=0.000 E(NOE )=80.123 | | 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)=-158.152 E(kin)=8791.300 temperature=500.734 | | Etotal =-8949.452 grad(E)=38.059 E(BOND)=3161.403 E(ANGL)=2232.469 | | E(DIHE)=860.400 E(IMPR)=146.117 E(VDW )=801.737 E(ELEC)=-18275.481 | | E(HARM)=2035.291 E(CDIH)=14.544 E(NCS )=0.000 E(NOE )=74.070 | | 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)=21.554 E(kin)=93.637 temperature=5.333 | | Etotal =97.329 grad(E)=0.594 E(BOND)=101.044 E(ANGL)=38.817 | | E(DIHE)=2.910 E(IMPR)=5.788 E(VDW )=34.345 E(ELEC)=62.602 | | E(HARM)=47.466 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=6.799 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-489.203 E(kin)=8627.258 temperature=491.390 | | Etotal =-9116.461 grad(E)=37.802 E(BOND)=3124.140 E(ANGL)=2189.758 | | E(DIHE)=853.080 E(IMPR)=137.804 E(VDW )=832.489 E(ELEC)=-18313.624 | | E(HARM)=1971.732 E(CDIH)=14.976 E(NCS )=0.000 E(NOE )=73.184 | | 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 200 steps ----------------------- | E(kin)+E(total)=983.795 E(kin)=329.921 temperature=18.792 | | Etotal =752.244 grad(E)=1.177 E(BOND)=164.064 E(ANGL)=112.407 | | E(DIHE)=5.549 E(IMPR)=8.613 E(VDW )=106.325 E(ELEC)=201.499 | | E(HARM)=416.367 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=8.060 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 velocity [A/ps] : -0.06675 -0.03831 -0.02883 ang. mom. [amu A/ps] :-181924.87756 12905.93450 45002.10671 kin. ener. [Kcal/mol] : 2.37687 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: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5890 SELRPN: 0 atoms have been selected out of 5890 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 velocity [A/ps] : -0.01184 0.01567 -0.02189 ang. mom. [amu A/ps] : -84461.01630-107148.66861-255203.21015 kin. ener. [Kcal/mol] : 0.30447 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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 14968 exclusions, 5043 interactions(1-4) and 9925 GB exclusions NBONDS: found 562125 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)=-516.398 E(kin)=8834.270 temperature=503.181 | | Etotal =-9350.668 grad(E)=36.671 E(BOND)=3028.950 E(ANGL)=2190.779 | | E(DIHE)=2597.897 E(IMPR)=147.080 E(VDW )=851.587 E(ELEC)=-18261.630 | | E(HARM)=0.000 E(CDIH)=14.547 E(NCS )=0.000 E(NOE )=80.123 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-535.678 E(kin)=8870.733 temperature=505.258 | | Etotal =-9406.411 grad(E)=36.445 E(BOND)=2835.779 E(ANGL)=2417.563 | | E(DIHE)=2151.916 E(IMPR)=176.184 E(VDW )=716.992 E(ELEC)=-17806.092 | | E(HARM)=0.000 E(CDIH)=14.270 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-478.902 E(kin)=8781.027 temperature=500.149 | | Etotal =-9259.929 grad(E)=36.654 E(BOND)=2986.552 E(ANGL)=2337.721 | | E(DIHE)=2356.613 E(IMPR)=161.938 E(VDW )=891.027 E(ELEC)=-18091.362 | | E(HARM)=0.000 E(CDIH)=18.146 E(NCS )=0.000 E(NOE )=79.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.464 E(kin)=98.489 temperature=5.610 | | Etotal =106.084 grad(E)=0.326 E(BOND)=97.594 E(ANGL)=69.163 | | E(DIHE)=121.754 E(IMPR)=7.718 E(VDW )=110.050 E(ELEC)=172.772 | | E(HARM)=0.000 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=4.526 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1045.450 E(kin)=8796.025 temperature=501.003 | | Etotal =-9841.475 grad(E)=36.660 E(BOND)=2878.011 E(ANGL)=2422.320 | | E(DIHE)=2041.037 E(IMPR)=197.619 E(VDW )=615.375 E(ELEC)=-18112.769 | | E(HARM)=0.000 E(CDIH)=16.560 E(NCS )=0.000 E(NOE )=100.373 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-846.721 E(kin)=8841.927 temperature=503.617 | | Etotal =-9688.648 grad(E)=36.334 E(BOND)=2909.121 E(ANGL)=2399.799 | | E(DIHE)=2070.462 E(IMPR)=183.932 E(VDW )=637.154 E(ELEC)=-18000.968 | | E(HARM)=0.000 E(CDIH)=18.700 E(NCS )=0.000 E(NOE )=93.151 | | 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)=148.315 E(kin)=82.258 temperature=4.685 | | Etotal =145.499 grad(E)=0.395 E(BOND)=90.713 E(ANGL)=55.000 | | E(DIHE)=36.760 E(IMPR)=6.225 E(VDW )=28.761 E(ELEC)=84.388 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=5.034 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-662.811 E(kin)=8811.477 temperature=501.883 | | Etotal =-9474.288 grad(E)=36.494 E(BOND)=2947.837 E(ANGL)=2368.760 | | E(DIHE)=2213.538 E(IMPR)=172.935 E(VDW )=764.090 E(ELEC)=-18046.165 | | E(HARM)=0.000 E(CDIH)=18.423 E(NCS )=0.000 E(NOE )=86.293 | | 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 100 steps ----------------------- | E(kin)+E(total)=215.185 E(kin)=95.710 temperature=5.451 | | Etotal =249.322 grad(E)=0.396 E(BOND)=101.861 E(ANGL)=69.769 | | E(DIHE)=168.992 E(IMPR)=13.042 E(VDW )=150.273 E(ELEC)=143.278 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=8.363 | | 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 567341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1404.121 E(kin)=8826.354 temperature=502.730 | | Etotal =-10230.474 grad(E)=36.161 E(BOND)=2768.363 E(ANGL)=2421.043 | | E(DIHE)=1984.217 E(IMPR)=193.874 E(VDW )=720.913 E(ELEC)=-18433.037 | | E(HARM)=0.000 E(CDIH)=10.029 E(NCS )=0.000 E(NOE )=104.124 | | 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)=-1298.577 E(kin)=8823.950 temperature=502.593 | | Etotal =-10122.526 grad(E)=35.902 E(BOND)=2848.606 E(ANGL)=2404.349 | | E(DIHE)=2022.792 E(IMPR)=200.175 E(VDW )=638.294 E(ELEC)=-18359.382 | | E(HARM)=0.000 E(CDIH)=20.509 E(NCS )=0.000 E(NOE )=102.131 | | 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)=104.020 E(kin)=80.268 temperature=4.572 | | Etotal =105.495 grad(E)=0.360 E(BOND)=83.021 E(ANGL)=46.608 | | E(DIHE)=26.956 E(IMPR)=2.363 E(VDW )=41.553 E(ELEC)=99.915 | | E(HARM)=0.000 E(CDIH)=6.422 E(NCS )=0.000 E(NOE )=10.744 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-874.733 E(kin)=8815.635 temperature=502.120 | | Etotal =-9690.368 grad(E)=36.297 E(BOND)=2914.760 E(ANGL)=2380.623 | | E(DIHE)=2149.956 E(IMPR)=182.015 E(VDW )=722.158 E(ELEC)=-18150.571 | | E(HARM)=0.000 E(CDIH)=19.118 E(NCS )=0.000 E(NOE )=91.573 | | 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 150 steps ----------------------- | E(kin)+E(total)=352.559 E(kin)=91.045 temperature=5.186 | | Etotal =372.198 grad(E)=0.475 E(BOND)=106.784 E(ANGL)=65.197 | | E(DIHE)=165.428 E(IMPR)=16.737 E(VDW )=138.372 E(ELEC)=197.014 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=11.868 | | 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 572581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1641.507 E(kin)=8808.162 temperature=501.694 | | Etotal =-10449.669 grad(E)=35.612 E(BOND)=2801.587 E(ANGL)=2399.740 | | E(DIHE)=1959.264 E(IMPR)=194.142 E(VDW )=778.811 E(ELEC)=-18707.022 | | E(HARM)=0.000 E(CDIH)=23.539 E(NCS )=0.000 E(NOE )=100.271 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1549.937 E(kin)=8806.094 temperature=501.576 | | Etotal =-10356.031 grad(E)=35.656 E(BOND)=2830.357 E(ANGL)=2427.310 | | E(DIHE)=1949.322 E(IMPR)=197.314 E(VDW )=752.088 E(ELEC)=-18645.158 | | E(HARM)=0.000 E(CDIH)=18.427 E(NCS )=0.000 E(NOE )=114.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.372 E(kin)=63.718 temperature=3.629 | | Etotal =99.107 grad(E)=0.383 E(BOND)=72.027 E(ANGL)=42.628 | | E(DIHE)=14.223 E(IMPR)=6.985 E(VDW )=34.963 E(ELEC)=96.477 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=15.570 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1043.534 E(kin)=8813.249 temperature=501.984 | | Etotal =-9856.783 grad(E)=36.137 E(BOND)=2893.659 E(ANGL)=2392.295 | | E(DIHE)=2099.798 E(IMPR)=185.840 E(VDW )=729.641 E(ELEC)=-18274.218 | | E(HARM)=0.000 E(CDIH)=18.946 E(NCS )=0.000 E(NOE )=97.257 | | 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)=424.688 E(kin)=85.141 temperature=4.849 | | Etotal =435.243 grad(E)=0.532 E(BOND)=105.758 E(ANGL)=63.647 | | E(DIHE)=167.699 E(IMPR)=16.315 E(VDW )=121.794 E(ELEC)=278.035 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=16.223 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1664.524 E(kin)=8786.988 temperature=500.488 | | Etotal =-10451.512 grad(E)=35.453 E(BOND)=2787.305 E(ANGL)=2478.410 | | E(DIHE)=1931.557 E(IMPR)=207.961 E(VDW )=740.121 E(ELEC)=-18748.188 | | E(HARM)=0.000 E(CDIH)=29.154 E(NCS )=0.000 E(NOE )=122.167 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1664.460 E(kin)=8780.909 temperature=500.142 | | Etotal =-10445.369 grad(E)=35.519 E(BOND)=2804.369 E(ANGL)=2480.480 | | E(DIHE)=1939.533 E(IMPR)=210.518 E(VDW )=792.690 E(ELEC)=-18807.903 | | E(HARM)=0.000 E(CDIH)=19.873 E(NCS )=0.000 E(NOE )=115.072 | | 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)=20.856 E(kin)=55.198 temperature=3.144 | | Etotal =56.230 grad(E)=0.271 E(BOND)=68.866 E(ANGL)=65.553 | | E(DIHE)=12.807 E(IMPR)=9.775 E(VDW )=38.726 E(ELEC)=83.573 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=8.401 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1167.719 E(kin)=8806.781 temperature=501.616 | | Etotal =-9974.501 grad(E)=36.013 E(BOND)=2875.801 E(ANGL)=2409.932 | | E(DIHE)=2067.745 E(IMPR)=190.775 E(VDW )=742.251 E(ELEC)=-18380.955 | | E(HARM)=0.000 E(CDIH)=19.131 E(NCS )=0.000 E(NOE )=100.820 | | 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 250 steps ----------------------- | E(kin)+E(total)=453.942 E(kin)=81.092 temperature=4.619 | | Etotal =455.644 grad(E)=0.549 E(BOND)=105.697 E(ANGL)=73.106 | | E(DIHE)=163.220 E(IMPR)=18.152 E(VDW )=113.150 E(ELEC)=329.865 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=16.596 | | 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 588001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1798.117 E(kin)=8732.889 temperature=497.407 | | Etotal =-10531.005 grad(E)=35.131 E(BOND)=2803.668 E(ANGL)=2399.617 | | E(DIHE)=1927.885 E(IMPR)=202.497 E(VDW )=708.663 E(ELEC)=-18710.873 | | E(HARM)=0.000 E(CDIH)=31.291 E(NCS )=0.000 E(NOE )=106.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1690.544 E(kin)=8791.344 temperature=500.736 | | Etotal =-10481.888 grad(E)=35.492 E(BOND)=2799.618 E(ANGL)=2413.920 | | E(DIHE)=1932.819 E(IMPR)=202.336 E(VDW )=721.581 E(ELEC)=-18679.625 | | E(HARM)=0.000 E(CDIH)=23.935 E(NCS )=0.000 E(NOE )=103.528 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.173 E(kin)=56.800 temperature=3.235 | | Etotal =75.964 grad(E)=0.282 E(BOND)=75.202 E(ANGL)=52.160 | | E(DIHE)=13.025 E(IMPR)=8.314 E(VDW )=23.840 E(ELEC)=62.532 | | E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=8.383 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1254.857 E(kin)=8804.208 temperature=501.469 | | Etotal =-10059.065 grad(E)=35.926 E(BOND)=2863.104 E(ANGL)=2410.597 | | E(DIHE)=2045.257 E(IMPR)=192.702 E(VDW )=738.806 E(ELEC)=-18430.733 | | E(HARM)=0.000 E(CDIH)=19.932 E(NCS )=0.000 E(NOE )=101.271 | | 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 300 steps ----------------------- | E(kin)+E(total)=458.300 E(kin)=77.786 temperature=4.431 | | Etotal =457.959 grad(E)=0.550 E(BOND)=105.160 E(ANGL)=70.067 | | E(DIHE)=157.344 E(IMPR)=17.455 E(VDW )=104.034 E(ELEC)=322.051 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=15.565 | | 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 597339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1817.348 E(kin)=8803.410 temperature=501.424 | | Etotal =-10620.758 grad(E)=35.069 E(BOND)=2828.096 E(ANGL)=2420.861 | | E(DIHE)=1928.424 E(IMPR)=212.999 E(VDW )=685.128 E(ELEC)=-18816.741 | | E(HARM)=0.000 E(CDIH)=28.366 E(NCS )=0.000 E(NOE )=92.109 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1788.154 E(kin)=8782.689 temperature=500.243 | | Etotal =-10570.843 grad(E)=35.441 E(BOND)=2793.872 E(ANGL)=2392.559 | | E(DIHE)=1919.788 E(IMPR)=201.185 E(VDW )=693.141 E(ELEC)=-18705.665 | | E(HARM)=0.000 E(CDIH)=27.387 E(NCS )=0.000 E(NOE )=106.889 | | 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)=17.168 E(kin)=41.559 temperature=2.367 | | Etotal =44.992 grad(E)=0.254 E(BOND)=54.387 E(ANGL)=39.127 | | E(DIHE)=13.912 E(IMPR)=8.701 E(VDW )=21.187 E(ELEC)=49.554 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=7.791 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1331.042 E(kin)=8801.134 temperature=501.294 | | Etotal =-10132.176 grad(E)=35.857 E(BOND)=2853.214 E(ANGL)=2408.020 | | E(DIHE)=2027.333 E(IMPR)=193.914 E(VDW )=732.282 E(ELEC)=-18470.009 | | E(HARM)=0.000 E(CDIH)=20.997 E(NCS )=0.000 E(NOE )=102.074 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=463.574 E(kin)=74.093 temperature=4.220 | | Etotal =460.572 grad(E)=0.545 E(BOND)=102.412 E(ANGL)=66.833 | | E(DIHE)=152.236 E(IMPR)=16.756 E(VDW )=97.961 E(ELEC)=313.858 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=14.839 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1958.102 E(kin)=8803.373 temperature=501.421 | | Etotal =-10761.474 grad(E)=35.377 E(BOND)=2858.239 E(ANGL)=2401.172 | | E(DIHE)=1894.367 E(IMPR)=200.392 E(VDW )=608.019 E(ELEC)=-18862.667 | | E(HARM)=0.000 E(CDIH)=17.431 E(NCS )=0.000 E(NOE )=121.572 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1886.672 E(kin)=8798.079 temperature=501.120 | | Etotal =-10684.751 grad(E)=35.276 E(BOND)=2771.575 E(ANGL)=2431.152 | | E(DIHE)=1920.823 E(IMPR)=208.560 E(VDW )=618.662 E(ELEC)=-18772.484 | | E(HARM)=0.000 E(CDIH)=25.906 E(NCS )=0.000 E(NOE )=111.054 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.203 E(kin)=48.710 temperature=2.774 | | Etotal =64.219 grad(E)=0.335 E(BOND)=47.874 E(ANGL)=45.959 | | E(DIHE)=12.400 E(IMPR)=5.499 E(VDW )=32.781 E(ELEC)=41.832 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=12.239 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1400.496 E(kin)=8800.752 temperature=501.272 | | Etotal =-10201.248 grad(E)=35.784 E(BOND)=2843.009 E(ANGL)=2410.911 | | E(DIHE)=2014.019 E(IMPR)=195.745 E(VDW )=718.080 E(ELEC)=-18507.818 | | E(HARM)=0.000 E(CDIH)=21.610 E(NCS )=0.000 E(NOE )=103.196 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=471.198 E(kin)=71.422 temperature=4.068 | | Etotal =468.532 grad(E)=0.558 E(BOND)=100.959 E(ANGL)=65.045 | | E(DIHE)=146.761 E(IMPR)=16.520 E(VDW )=99.716 E(ELEC)=310.514 | | E(HARM)=0.000 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=14.839 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2056.623 E(kin)=8800.406 temperature=501.252 | | Etotal =-10857.029 grad(E)=35.069 E(BOND)=2779.027 E(ANGL)=2433.528 | | E(DIHE)=1923.485 E(IMPR)=192.242 E(VDW )=642.831 E(ELEC)=-18941.497 | | E(HARM)=0.000 E(CDIH)=14.414 E(NCS )=0.000 E(NOE )=98.943 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2015.418 E(kin)=8790.202 temperature=500.671 | | Etotal =-10805.620 grad(E)=35.080 E(BOND)=2739.307 E(ANGL)=2428.057 | | E(DIHE)=1899.750 E(IMPR)=205.787 E(VDW )=636.224 E(ELEC)=-18844.692 | | E(HARM)=0.000 E(CDIH)=21.494 E(NCS )=0.000 E(NOE )=108.455 | | 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)=23.616 E(kin)=49.387 temperature=2.813 | | Etotal =54.405 grad(E)=0.342 E(BOND)=43.081 E(ANGL)=34.649 | | E(DIHE)=10.944 E(IMPR)=5.790 E(VDW )=29.022 E(ELEC)=60.441 | | E(HARM)=0.000 E(CDIH)=7.394 E(NCS )=0.000 E(NOE )=10.079 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1468.820 E(kin)=8799.580 temperature=501.205 | | Etotal =-10268.400 grad(E)=35.706 E(BOND)=2831.486 E(ANGL)=2412.816 | | E(DIHE)=2001.323 E(IMPR)=196.861 E(VDW )=708.984 E(ELEC)=-18545.249 | | E(HARM)=0.000 E(CDIH)=21.597 E(NCS )=0.000 E(NOE )=103.781 | | E(COUP)=0.000 E(CARB)=0.000 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)=484.527 E(kin)=69.400 temperature=3.953 | | Etotal =481.181 grad(E)=0.582 E(BOND)=101.629 E(ANGL)=62.635 | | E(DIHE)=142.999 E(IMPR)=16.009 E(VDW )=97.948 E(ELEC)=311.961 | | E(HARM)=0.000 E(CDIH)=6.364 E(NCS )=0.000 E(NOE )=14.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2059.549 E(kin)=8770.481 temperature=499.548 | | Etotal =-10830.030 grad(E)=35.113 E(BOND)=2794.623 E(ANGL)=2389.245 | | E(DIHE)=1925.172 E(IMPR)=202.382 E(VDW )=679.064 E(ELEC)=-18930.578 | | E(HARM)=0.000 E(CDIH)=20.293 E(NCS )=0.000 E(NOE )=89.769 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2078.480 E(kin)=8778.049 temperature=499.979 | | Etotal =-10856.528 grad(E)=35.019 E(BOND)=2729.001 E(ANGL)=2406.951 | | E(DIHE)=1933.487 E(IMPR)=197.444 E(VDW )=647.671 E(ELEC)=-18890.435 | | E(HARM)=0.000 E(CDIH)=21.967 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.549 E(kin)=42.591 temperature=2.426 | | Etotal =47.763 grad(E)=0.181 E(BOND)=54.122 E(ANGL)=39.306 | | E(DIHE)=7.913 E(IMPR)=4.555 E(VDW )=36.953 E(ELEC)=48.959 | | E(HARM)=0.000 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=6.808 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1529.786 E(kin)=8797.427 temperature=501.083 | | Etotal =-10327.213 grad(E)=35.637 E(BOND)=2821.238 E(ANGL)=2412.230 | | E(DIHE)=1994.539 E(IMPR)=196.919 E(VDW )=702.853 E(ELEC)=-18579.767 | | E(HARM)=0.000 E(CDIH)=21.634 E(NCS )=0.000 E(NOE )=103.141 | | 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 500 steps ----------------------- | E(kin)+E(total)=494.790 E(kin)=67.512 temperature=3.845 | | Etotal =489.633 grad(E)=0.592 E(BOND)=102.635 E(ANGL)=60.732 | | E(DIHE)=137.201 E(IMPR)=15.256 E(VDW )=95.443 E(ELEC)=313.929 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=14.039 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2204.158 E(kin)=8772.651 temperature=499.672 | | Etotal =-10976.809 grad(E)=34.874 E(BOND)=2735.992 E(ANGL)=2437.821 | | E(DIHE)=1885.668 E(IMPR)=212.084 E(VDW )=558.962 E(ELEC)=-18913.473 | | E(HARM)=0.000 E(CDIH)=23.730 E(NCS )=0.000 E(NOE )=82.406 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2173.362 E(kin)=8795.996 temperature=501.001 | | Etotal =-10969.357 grad(E)=34.887 E(BOND)=2718.270 E(ANGL)=2402.444 | | E(DIHE)=1913.949 E(IMPR)=209.060 E(VDW )=607.731 E(ELEC)=-18946.341 | | E(HARM)=0.000 E(CDIH)=20.577 E(NCS )=0.000 E(NOE )=104.953 | | 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)=67.999 E(kin)=40.502 temperature=2.307 | | Etotal =65.506 grad(E)=0.166 E(BOND)=47.903 E(ANGL)=46.198 | | E(DIHE)=20.564 E(IMPR)=7.972 E(VDW )=26.827 E(ELEC)=51.343 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=15.294 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1588.293 E(kin)=8797.297 temperature=501.075 | | Etotal =-10385.590 grad(E)=35.569 E(BOND)=2811.877 E(ANGL)=2411.340 | | E(DIHE)=1987.213 E(IMPR)=198.023 E(VDW )=694.206 E(ELEC)=-18613.092 | | E(HARM)=0.000 E(CDIH)=21.538 E(NCS )=0.000 E(NOE )=103.306 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=507.160 E(kin)=65.519 temperature=3.732 | | Etotal =502.409 grad(E)=0.606 E(BOND)=103.253 E(ANGL)=59.624 | | E(DIHE)=132.996 E(IMPR)=15.151 E(VDW )=95.364 E(ELEC)=317.706 | | E(HARM)=0.000 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=14.167 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2305.540 E(kin)=8723.255 temperature=496.858 | | Etotal =-11028.795 grad(E)=35.045 E(BOND)=2723.678 E(ANGL)=2432.184 | | E(DIHE)=1882.303 E(IMPR)=213.239 E(VDW )=481.013 E(ELEC)=-18907.227 | | E(HARM)=0.000 E(CDIH)=20.848 E(NCS )=0.000 E(NOE )=125.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2301.537 E(kin)=8790.245 temperature=500.674 | | Etotal =-11091.782 grad(E)=34.791 E(BOND)=2704.023 E(ANGL)=2393.293 | | E(DIHE)=1885.212 E(IMPR)=211.712 E(VDW )=538.487 E(ELEC)=-18942.601 | | E(HARM)=0.000 E(CDIH)=21.140 E(NCS )=0.000 E(NOE )=96.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.020 E(kin)=40.298 temperature=2.295 | | Etotal =53.917 grad(E)=0.193 E(BOND)=42.783 E(ANGL)=31.861 | | E(DIHE)=12.073 E(IMPR)=5.327 E(VDW )=42.958 E(ELEC)=50.114 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=10.615 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1647.730 E(kin)=8796.709 temperature=501.042 | | Etotal =-10444.439 grad(E)=35.504 E(BOND)=2802.889 E(ANGL)=2409.836 | | E(DIHE)=1978.713 E(IMPR)=199.163 E(VDW )=681.229 E(ELEC)=-18640.551 | | E(HARM)=0.000 E(CDIH)=21.505 E(NCS )=0.000 E(NOE )=102.776 | | 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 600 steps ----------------------- | E(kin)+E(total)=524.282 E(kin)=63.829 temperature=3.636 | | Etotal =519.344 grad(E)=0.622 E(BOND)=103.989 E(ANGL)=58.037 | | E(DIHE)=130.464 E(IMPR)=15.070 E(VDW )=101.698 E(ELEC)=317.851 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=14.017 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2385.630 E(kin)=8824.654 temperature=502.634 | | Etotal =-11210.284 grad(E)=34.786 E(BOND)=2620.348 E(ANGL)=2374.849 | | E(DIHE)=1890.941 E(IMPR)=209.711 E(VDW )=487.773 E(ELEC)=-18930.528 | | E(HARM)=0.000 E(CDIH)=18.643 E(NCS )=0.000 E(NOE )=117.979 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2369.069 E(kin)=8790.582 temperature=500.693 | | Etotal =-11159.652 grad(E)=34.713 E(BOND)=2693.047 E(ANGL)=2353.597 | | E(DIHE)=1885.564 E(IMPR)=215.137 E(VDW )=510.851 E(ELEC)=-18945.515 | | E(HARM)=0.000 E(CDIH)=21.359 E(NCS )=0.000 E(NOE )=106.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.507 E(kin)=39.805 temperature=2.267 | | Etotal =51.042 grad(E)=0.223 E(BOND)=40.286 E(ANGL)=30.414 | | E(DIHE)=5.979 E(IMPR)=4.616 E(VDW )=19.087 E(ELEC)=41.481 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=8.909 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1703.218 E(kin)=8796.238 temperature=501.015 | | Etotal =-10499.456 grad(E)=35.443 E(BOND)=2794.440 E(ANGL)=2405.510 | | E(DIHE)=1971.547 E(IMPR)=200.392 E(VDW )=668.123 E(ELEC)=-18664.010 | | E(HARM)=0.000 E(CDIH)=21.494 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 650 steps ----------------------- | E(kin)+E(total)=539.265 E(kin)=62.332 temperature=3.550 | | Etotal =534.315 grad(E)=0.636 E(BOND)=104.707 E(ANGL)=58.352 | | E(DIHE)=127.791 E(IMPR)=15.146 E(VDW )=107.871 E(ELEC)=316.218 | | E(HARM)=0.000 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=13.724 | | 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 656345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2500.414 E(kin)=8831.773 temperature=503.039 | | Etotal =-11332.187 grad(E)=34.649 E(BOND)=2631.810 E(ANGL)=2370.737 | | E(DIHE)=1879.860 E(IMPR)=210.218 E(VDW )=583.795 E(ELEC)=-19135.957 | | E(HARM)=0.000 E(CDIH)=24.297 E(NCS )=0.000 E(NOE )=103.052 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2442.042 E(kin)=8793.285 temperature=500.847 | | Etotal =-11235.327 grad(E)=34.693 E(BOND)=2681.212 E(ANGL)=2352.517 | | E(DIHE)=1887.322 E(IMPR)=206.808 E(VDW )=495.946 E(ELEC)=-18986.953 | | E(HARM)=0.000 E(CDIH)=21.421 E(NCS )=0.000 E(NOE )=106.401 | | 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)=42.957 E(kin)=52.801 temperature=3.007 | | Etotal =67.031 grad(E)=0.216 E(BOND)=43.575 E(ANGL)=28.062 | | E(DIHE)=7.615 E(IMPR)=5.056 E(VDW )=31.901 E(ELEC)=81.016 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=8.194 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1755.991 E(kin)=8796.027 temperature=501.003 | | Etotal =-10552.018 grad(E)=35.390 E(BOND)=2786.352 E(ANGL)=2401.725 | | E(DIHE)=1965.531 E(IMPR)=200.850 E(VDW )=655.825 E(ELEC)=-18687.078 | | E(HARM)=0.000 E(CDIH)=21.489 E(NCS )=0.000 E(NOE )=103.287 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=553.509 E(kin)=61.705 temperature=3.515 | | Etotal =548.942 grad(E)=0.645 E(BOND)=105.671 E(ANGL)=58.346 | | E(DIHE)=125.055 E(IMPR)=14.750 E(VDW )=113.332 E(ELEC)=316.603 | | E(HARM)=0.000 E(CDIH)=5.946 E(NCS )=0.000 E(NOE )=13.433 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 663935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2520.629 E(kin)=8830.370 temperature=502.959 | | Etotal =-11351.000 grad(E)=34.543 E(BOND)=2647.901 E(ANGL)=2372.233 | | E(DIHE)=1888.238 E(IMPR)=199.486 E(VDW )=614.762 E(ELEC)=-19192.334 | | E(HARM)=0.000 E(CDIH)=24.730 E(NCS )=0.000 E(NOE )=93.984 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2483.905 E(kin)=8780.616 temperature=500.125 | | Etotal =-11264.522 grad(E)=34.637 E(BOND)=2688.493 E(ANGL)=2362.556 | | E(DIHE)=1898.175 E(IMPR)=209.858 E(VDW )=642.328 E(ELEC)=-19189.223 | | E(HARM)=0.000 E(CDIH)=17.673 E(NCS )=0.000 E(NOE )=105.618 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.412 E(kin)=53.998 temperature=3.076 | | Etotal =64.650 grad(E)=0.268 E(BOND)=45.019 E(ANGL)=23.796 | | E(DIHE)=8.906 E(IMPR)=4.910 E(VDW )=29.967 E(ELEC)=35.585 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=9.300 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1804.519 E(kin)=8795.000 temperature=500.945 | | Etotal =-10599.518 grad(E)=35.340 E(BOND)=2779.828 E(ANGL)=2399.114 | | E(DIHE)=1961.041 E(IMPR)=201.451 E(VDW )=654.925 E(ELEC)=-18720.554 | | E(HARM)=0.000 E(CDIH)=21.234 E(NCS )=0.000 E(NOE )=103.443 | | 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 750 steps ----------------------- | E(kin)+E(total)=564.814 E(kin)=61.342 temperature=3.494 | | Etotal =559.566 grad(E)=0.655 E(BOND)=105.607 E(ANGL)=57.537 | | E(DIHE)=121.999 E(IMPR)=14.482 E(VDW )=109.813 E(ELEC)=330.649 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=13.210 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 671558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2540.181 E(kin)=8803.586 temperature=501.434 | | Etotal =-11343.767 grad(E)=34.628 E(BOND)=2697.601 E(ANGL)=2323.556 | | E(DIHE)=1914.652 E(IMPR)=202.985 E(VDW )=588.934 E(ELEC)=-19193.232 | | E(HARM)=0.000 E(CDIH)=22.412 E(NCS )=0.000 E(NOE )=99.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2532.347 E(kin)=8780.359 temperature=500.111 | | Etotal =-11312.706 grad(E)=34.594 E(BOND)=2678.445 E(ANGL)=2343.053 | | E(DIHE)=1903.202 E(IMPR)=207.706 E(VDW )=561.515 E(ELEC)=-19115.741 | | E(HARM)=0.000 E(CDIH)=17.560 E(NCS )=0.000 E(NOE )=91.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.456 E(kin)=40.611 temperature=2.313 | | Etotal =42.420 grad(E)=0.199 E(BOND)=51.698 E(ANGL)=27.890 | | E(DIHE)=11.821 E(IMPR)=8.442 E(VDW )=50.719 E(ELEC)=59.770 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=7.552 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1850.008 E(kin)=8794.085 temperature=500.892 | | Etotal =-10644.092 grad(E)=35.293 E(BOND)=2773.492 E(ANGL)=2395.610 | | E(DIHE)=1957.426 E(IMPR)=201.842 E(VDW )=649.087 E(ELEC)=-18745.253 | | E(HARM)=0.000 E(CDIH)=21.005 E(NCS )=0.000 E(NOE )=102.700 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=574.571 E(kin)=60.360 temperature=3.438 | | Etotal =568.736 grad(E)=0.661 E(BOND)=105.949 E(ANGL)=57.761 | | E(DIHE)=118.988 E(IMPR)=14.260 E(VDW )=109.441 E(ELEC)=334.469 | | E(HARM)=0.000 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=13.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2456.185 E(kin)=8828.218 temperature=502.837 | | Etotal =-11284.403 grad(E)=34.385 E(BOND)=2590.255 E(ANGL)=2407.358 | | E(DIHE)=1912.174 E(IMPR)=210.932 E(VDW )=483.267 E(ELEC)=-19024.917 | | E(HARM)=0.000 E(CDIH)=15.192 E(NCS )=0.000 E(NOE )=121.335 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2490.675 E(kin)=8768.252 temperature=499.421 | | Etotal =-11258.927 grad(E)=34.620 E(BOND)=2681.342 E(ANGL)=2374.696 | | E(DIHE)=1916.754 E(IMPR)=208.205 E(VDW )=522.095 E(ELEC)=-19082.595 | | E(HARM)=0.000 E(CDIH)=19.424 E(NCS )=0.000 E(NOE )=101.151 | | 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)=30.971 E(kin)=46.505 temperature=2.649 | | Etotal =50.249 grad(E)=0.212 E(BOND)=56.643 E(ANGL)=36.640 | | E(DIHE)=12.317 E(IMPR)=4.764 E(VDW )=34.194 E(ELEC)=68.469 | | E(HARM)=0.000 E(CDIH)=4.361 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1887.694 E(kin)=8792.565 temperature=500.806 | | Etotal =-10680.259 grad(E)=35.253 E(BOND)=2768.071 E(ANGL)=2394.380 | | E(DIHE)=1955.033 E(IMPR)=202.216 E(VDW )=641.617 E(ELEC)=-18765.097 | | E(HARM)=0.000 E(CDIH)=20.912 E(NCS )=0.000 E(NOE )=102.609 | | E(COUP)=0.000 E(CARB)=0.000 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)=577.489 E(kin)=59.943 temperature=3.414 | | Etotal =570.535 grad(E)=0.663 E(BOND)=105.942 E(ANGL)=56.950 | | E(DIHE)=115.870 E(IMPR)=13.963 E(VDW )=110.609 E(ELEC)=334.463 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=13.194 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 681835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2463.218 E(kin)=8751.934 temperature=498.492 | | Etotal =-11215.152 grad(E)=34.713 E(BOND)=2656.815 E(ANGL)=2365.249 | | E(DIHE)=1925.273 E(IMPR)=201.902 E(VDW )=536.665 E(ELEC)=-19021.103 | | E(HARM)=0.000 E(CDIH)=19.799 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2482.957 E(kin)=8777.268 temperature=499.935 | | Etotal =-11260.225 grad(E)=34.606 E(BOND)=2684.377 E(ANGL)=2390.650 | | E(DIHE)=1919.186 E(IMPR)=197.809 E(VDW )=539.388 E(ELEC)=-19117.496 | | E(HARM)=0.000 E(CDIH)=20.057 E(NCS )=0.000 E(NOE )=105.804 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.083 E(kin)=46.062 temperature=2.624 | | Etotal =50.564 grad(E)=0.261 E(BOND)=42.417 E(ANGL)=35.238 | | E(DIHE)=7.502 E(IMPR)=5.237 E(VDW )=26.097 E(ELEC)=43.494 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=13.437 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1920.764 E(kin)=8791.715 temperature=500.757 | | Etotal =-10712.479 grad(E)=35.217 E(BOND)=2763.422 E(ANGL)=2394.172 | | E(DIHE)=1953.042 E(IMPR)=201.971 E(VDW )=635.937 E(ELEC)=-18784.674 | | E(HARM)=0.000 E(CDIH)=20.864 E(NCS )=0.000 E(NOE )=102.786 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=577.572 E(kin)=59.361 temperature=3.381 | | Etotal =570.278 grad(E)=0.664 E(BOND)=105.203 E(ANGL)=55.971 | | E(DIHE)=112.918 E(IMPR)=13.663 E(VDW )=110.186 E(ELEC)=335.069 | | E(HARM)=0.000 E(CDIH)=5.872 E(NCS )=0.000 E(NOE )=13.228 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 684008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2566.168 E(kin)=8844.291 temperature=503.752 | | Etotal =-11410.459 grad(E)=34.274 E(BOND)=2595.550 E(ANGL)=2388.158 | | E(DIHE)=1900.231 E(IMPR)=213.315 E(VDW )=443.490 E(ELEC)=-19067.811 | | E(HARM)=0.000 E(CDIH)=23.000 E(NCS )=0.000 E(NOE )=93.608 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2486.550 E(kin)=8792.951 temperature=500.828 | | Etotal =-11279.502 grad(E)=34.638 E(BOND)=2675.361 E(ANGL)=2386.158 | | E(DIHE)=1917.305 E(IMPR)=205.725 E(VDW )=448.353 E(ELEC)=-19020.689 | | E(HARM)=0.000 E(CDIH)=20.322 E(NCS )=0.000 E(NOE )=87.962 | | 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)=22.565 E(kin)=52.017 temperature=2.963 | | Etotal =58.406 grad(E)=0.177 E(BOND)=47.694 E(ANGL)=44.365 | | E(DIHE)=17.149 E(IMPR)=7.489 E(VDW )=35.896 E(ELEC)=34.941 | | E(HARM)=0.000 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=9.059 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1950.543 E(kin)=8791.780 temperature=500.761 | | Etotal =-10742.323 grad(E)=35.187 E(BOND)=2758.787 E(ANGL)=2393.751 | | E(DIHE)=1951.161 E(IMPR)=202.169 E(VDW )=626.064 E(ELEC)=-18797.096 | | E(HARM)=0.000 E(CDIH)=20.836 E(NCS )=0.000 E(NOE )=102.006 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=576.212 E(kin)=58.998 temperature=3.360 | | Etotal =569.483 grad(E)=0.660 E(BOND)=104.841 E(ANGL)=55.450 | | E(DIHE)=110.266 E(IMPR)=13.435 E(VDW )=115.431 E(ELEC)=330.461 | | E(HARM)=0.000 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=13.455 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 686925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2600.974 E(kin)=8733.026 temperature=497.415 | | Etotal =-11334.000 grad(E)=34.674 E(BOND)=2646.130 E(ANGL)=2326.731 | | E(DIHE)=1875.009 E(IMPR)=193.398 E(VDW )=466.534 E(ELEC)=-18961.877 | | E(HARM)=0.000 E(CDIH)=19.962 E(NCS )=0.000 E(NOE )=100.113 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2651.060 E(kin)=8780.371 temperature=500.111 | | Etotal =-11431.431 grad(E)=34.532 E(BOND)=2667.230 E(ANGL)=2377.043 | | E(DIHE)=1864.344 E(IMPR)=212.259 E(VDW )=417.871 E(ELEC)=-19093.541 | | E(HARM)=0.000 E(CDIH)=21.341 E(NCS )=0.000 E(NOE )=102.022 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.747 E(kin)=52.215 temperature=2.974 | | Etotal =62.191 grad(E)=0.245 E(BOND)=40.756 E(ANGL)=27.690 | | E(DIHE)=16.727 E(IMPR)=10.512 E(VDW )=32.461 E(ELEC)=59.954 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=5.158 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1985.568 E(kin)=8791.210 temperature=500.729 | | Etotal =-10776.778 grad(E)=35.154 E(BOND)=2754.209 E(ANGL)=2392.915 | | E(DIHE)=1946.820 E(IMPR)=202.673 E(VDW )=615.655 E(ELEC)=-18811.919 | | E(HARM)=0.000 E(CDIH)=20.861 E(NCS )=0.000 E(NOE )=102.007 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=582.086 E(kin)=58.730 temperature=3.345 | | Etotal =575.191 grad(E)=0.661 E(BOND)=104.514 E(ANGL)=54.521 | | E(DIHE)=109.191 E(IMPR)=13.485 E(VDW )=121.530 E(ELEC)=328.783 | | E(HARM)=0.000 E(CDIH)=5.791 E(NCS )=0.000 E(NOE )=13.165 | | 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 689939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2619.510 E(kin)=8766.613 temperature=499.328 | | Etotal =-11386.123 grad(E)=34.305 E(BOND)=2675.064 E(ANGL)=2342.441 | | E(DIHE)=1877.919 E(IMPR)=200.868 E(VDW )=507.106 E(ELEC)=-19097.494 | | E(HARM)=0.000 E(CDIH)=22.642 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)=-2623.692 E(kin)=8781.393 temperature=500.170 | | Etotal =-11405.085 grad(E)=34.507 E(BOND)=2664.333 E(ANGL)=2337.940 | | E(DIHE)=1871.458 E(IMPR)=200.644 E(VDW )=480.882 E(ELEC)=-19080.724 | | E(HARM)=0.000 E(CDIH)=21.617 E(NCS )=0.000 E(NOE )=98.766 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.292 E(kin)=41.411 temperature=2.359 | | Etotal =43.678 grad(E)=0.123 E(BOND)=52.897 E(ANGL)=42.680 | | E(DIHE)=8.205 E(IMPR)=6.906 E(VDW )=38.505 E(ELEC)=31.857 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=9.894 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2015.955 E(kin)=8790.742 temperature=500.702 | | Etotal =-10806.698 grad(E)=35.123 E(BOND)=2749.929 E(ANGL)=2390.297 | | E(DIHE)=1943.231 E(IMPR)=202.577 E(VDW )=609.237 E(ELEC)=-18824.719 | | E(HARM)=0.000 E(CDIH)=20.897 E(NCS )=0.000 E(NOE )=101.852 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=584.115 E(kin)=58.060 temperature=3.307 | | Etotal =577.135 grad(E)=0.661 E(BOND)=104.416 E(ANGL)=55.271 | | E(DIHE)=107.776 E(IMPR)=13.253 E(VDW )=122.313 E(ELEC)=326.000 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=13.047 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 691940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2535.246 E(kin)=8765.103 temperature=499.242 | | Etotal =-11300.349 grad(E)=34.865 E(BOND)=2711.051 E(ANGL)=2399.665 | | E(DIHE)=1846.506 E(IMPR)=226.718 E(VDW )=565.383 E(ELEC)=-19172.400 | | E(HARM)=0.000 E(CDIH)=19.162 E(NCS )=0.000 E(NOE )=103.566 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2529.100 E(kin)=8770.179 temperature=499.531 | | Etotal =-11299.278 grad(E)=34.526 E(BOND)=2675.331 E(ANGL)=2400.634 | | E(DIHE)=1854.346 E(IMPR)=207.595 E(VDW )=523.579 E(ELEC)=-19080.246 | | E(HARM)=0.000 E(CDIH)=19.697 E(NCS )=0.000 E(NOE )=99.785 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.278 E(kin)=50.624 temperature=2.883 | | Etotal =50.016 grad(E)=0.278 E(BOND)=44.568 E(ANGL)=31.660 | | E(DIHE)=7.882 E(IMPR)=8.863 E(VDW )=16.926 E(ELEC)=49.276 | | E(HARM)=0.000 E(CDIH)=6.283 E(NCS )=0.000 E(NOE )=13.259 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2039.280 E(kin)=8789.808 temperature=500.649 | | Etotal =-10829.088 grad(E)=35.096 E(BOND)=2746.538 E(ANGL)=2390.767 | | E(DIHE)=1939.191 E(IMPR)=202.805 E(VDW )=605.344 E(ELEC)=-18836.334 | | E(HARM)=0.000 E(CDIH)=20.842 E(NCS )=0.000 E(NOE )=101.758 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=580.650 E(kin)=57.901 temperature=3.298 | | Etotal =573.224 grad(E)=0.660 E(BOND)=103.628 E(ANGL)=54.463 | | E(DIHE)=106.927 E(IMPR)=13.127 E(VDW )=120.880 E(ELEC)=323.092 | | E(HARM)=0.000 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=13.063 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 692867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2597.250 E(kin)=8743.156 temperature=497.992 | | Etotal =-11340.406 grad(E)=34.373 E(BOND)=2625.277 E(ANGL)=2365.234 | | E(DIHE)=1839.680 E(IMPR)=201.715 E(VDW )=330.422 E(ELEC)=-18838.832 | | E(HARM)=0.000 E(CDIH)=19.780 E(NCS )=0.000 E(NOE )=116.317 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2584.265 E(kin)=8784.103 temperature=500.324 | | Etotal =-11368.367 grad(E)=34.460 E(BOND)=2668.362 E(ANGL)=2375.421 | | E(DIHE)=1843.012 E(IMPR)=214.723 E(VDW )=409.123 E(ELEC)=-19002.866 | | E(HARM)=0.000 E(CDIH)=19.854 E(NCS )=0.000 E(NOE )=104.002 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.707 E(kin)=37.739 temperature=2.150 | | Etotal =46.629 grad(E)=0.207 E(BOND)=36.399 E(ANGL)=28.856 | | E(DIHE)=5.762 E(IMPR)=9.877 E(VDW )=109.144 E(ELEC)=116.577 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=8.278 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2062.975 E(kin)=8789.560 temperature=500.635 | | Etotal =-10852.535 grad(E)=35.069 E(BOND)=2743.139 E(ANGL)=2390.100 | | E(DIHE)=1935.010 E(IMPR)=203.323 E(VDW )=596.812 E(ELEC)=-18843.574 | | E(HARM)=0.000 E(CDIH)=20.799 E(NCS )=0.000 E(NOE )=101.856 | | 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 1150 steps ----------------------- | E(kin)+E(total)=578.702 E(kin)=57.185 temperature=3.257 | | Etotal =571.392 grad(E)=0.660 E(BOND)=102.877 E(ANGL)=53.695 | | E(DIHE)=106.407 E(IMPR)=13.228 E(VDW )=126.869 E(ELEC)=318.738 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=12.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2562.089 E(kin)=8791.268 temperature=500.732 | | Etotal =-11353.357 grad(E)=34.308 E(BOND)=2669.191 E(ANGL)=2384.797 | | E(DIHE)=1832.951 E(IMPR)=207.340 E(VDW )=302.782 E(ELEC)=-18882.530 | | E(HARM)=0.000 E(CDIH)=19.267 E(NCS )=0.000 E(NOE )=112.846 | | 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)=-2557.992 E(kin)=8775.072 temperature=499.810 | | Etotal =-11333.064 grad(E)=34.517 E(BOND)=2677.191 E(ANGL)=2356.231 | | E(DIHE)=1834.725 E(IMPR)=199.237 E(VDW )=338.682 E(ELEC)=-18868.828 | | E(HARM)=0.000 E(CDIH)=20.987 E(NCS )=0.000 E(NOE )=108.712 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.608 E(kin)=40.352 temperature=2.298 | | Etotal =40.179 grad(E)=0.239 E(BOND)=41.578 E(ANGL)=37.043 | | E(DIHE)=12.129 E(IMPR)=2.418 E(VDW )=17.022 E(ELEC)=32.486 | | E(HARM)=0.000 E(CDIH)=6.340 E(NCS )=0.000 E(NOE )=8.888 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2083.601 E(kin)=8788.956 temperature=500.600 | | Etotal =-10872.557 grad(E)=35.046 E(BOND)=2740.391 E(ANGL)=2388.689 | | E(DIHE)=1930.831 E(IMPR)=203.153 E(VDW )=586.057 E(ELEC)=-18844.626 | | E(HARM)=0.000 E(CDIH)=20.807 E(NCS )=0.000 E(NOE )=102.142 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=575.096 E(kin)=56.657 temperature=3.227 | | Etotal =567.603 grad(E)=0.657 E(BOND)=101.923 E(ANGL)=53.535 | | E(DIHE)=106.105 E(IMPR)=12.985 E(VDW )=134.528 E(ELEC)=312.138 | | E(HARM)=0.000 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=12.832 | | 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 693692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2511.774 E(kin)=8709.086 temperature=496.051 | | Etotal =-11220.860 grad(E)=34.750 E(BOND)=2726.537 E(ANGL)=2448.790 | | E(DIHE)=1846.768 E(IMPR)=198.756 E(VDW )=498.642 E(ELEC)=-19067.100 | | E(HARM)=0.000 E(CDIH)=27.977 E(NCS )=0.000 E(NOE )=98.771 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2530.587 E(kin)=8770.708 temperature=499.561 | | Etotal =-11301.295 grad(E)=34.573 E(BOND)=2679.091 E(ANGL)=2406.235 | | E(DIHE)=1849.285 E(IMPR)=201.092 E(VDW )=389.289 E(ELEC)=-18953.605 | | E(HARM)=0.000 E(CDIH)=18.127 E(NCS )=0.000 E(NOE )=109.191 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.505 E(kin)=40.008 temperature=2.279 | | Etotal =42.386 grad(E)=0.195 E(BOND)=37.663 E(ANGL)=36.811 | | E(DIHE)=12.686 E(IMPR)=4.907 E(VDW )=58.011 E(ELEC)=64.376 | | E(HARM)=0.000 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=7.569 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2101.480 E(kin)=8788.226 temperature=500.559 | | Etotal =-10889.706 grad(E)=35.027 E(BOND)=2737.939 E(ANGL)=2389.391 | | E(DIHE)=1927.569 E(IMPR)=203.070 E(VDW )=578.186 E(ELEC)=-18848.986 | | E(HARM)=0.000 E(CDIH)=20.700 E(NCS )=0.000 E(NOE )=102.424 | | 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 1250 steps ----------------------- | E(kin)+E(total)=570.259 E(kin)=56.200 temperature=3.201 | | Etotal =562.509 grad(E)=0.651 E(BOND)=100.866 E(ANGL)=53.079 | | E(DIHE)=105.213 E(IMPR)=12.766 E(VDW )=137.823 E(ELEC)=306.847 | | E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=12.738 | | 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 693685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2535.627 E(kin)=8844.558 temperature=503.767 | | Etotal =-11380.186 grad(E)=34.298 E(BOND)=2723.295 E(ANGL)=2284.068 | | E(DIHE)=1847.208 E(IMPR)=192.273 E(VDW )=323.160 E(ELEC)=-18875.393 | | E(HARM)=0.000 E(CDIH)=16.791 E(NCS )=0.000 E(NOE )=108.411 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2559.205 E(kin)=8784.204 temperature=500.330 | | Etotal =-11343.410 grad(E)=34.546 E(BOND)=2677.972 E(ANGL)=2368.838 | | E(DIHE)=1841.130 E(IMPR)=198.641 E(VDW )=487.345 E(ELEC)=-19045.558 | | E(HARM)=0.000 E(CDIH)=21.410 E(NCS )=0.000 E(NOE )=106.814 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.839 E(kin)=50.316 temperature=2.866 | | Etotal =55.384 grad(E)=0.234 E(BOND)=45.582 E(ANGL)=47.256 | | E(DIHE)=4.585 E(IMPR)=6.204 E(VDW )=55.680 E(ELEC)=76.259 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=6.489 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2119.085 E(kin)=8788.071 temperature=500.550 | | Etotal =-10907.156 grad(E)=35.008 E(BOND)=2735.633 E(ANGL)=2388.600 | | E(DIHE)=1924.245 E(IMPR)=202.900 E(VDW )=574.692 E(ELEC)=-18856.546 | | E(HARM)=0.000 E(CDIH)=20.727 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=566.117 E(kin)=55.991 temperature=3.189 | | Etotal =558.549 grad(E)=0.647 E(BOND)=99.977 E(ANGL)=53.015 | | E(DIHE)=104.504 E(IMPR)=12.606 E(VDW )=136.708 E(ELEC)=303.622 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=12.584 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 692861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2397.597 E(kin)=8820.794 temperature=502.414 | | Etotal =-11218.391 grad(E)=34.236 E(BOND)=2742.948 E(ANGL)=2331.374 | | E(DIHE)=1841.612 E(IMPR)=193.017 E(VDW )=278.038 E(ELEC)=-18741.880 | | E(HARM)=0.000 E(CDIH)=17.908 E(NCS )=0.000 E(NOE )=118.592 | | 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)=-2458.314 E(kin)=8759.653 temperature=498.931 | | Etotal =-11217.966 grad(E)=34.635 E(BOND)=2674.754 E(ANGL)=2403.791 | | E(DIHE)=1839.301 E(IMPR)=198.999 E(VDW )=293.338 E(ELEC)=-18760.454 | | E(HARM)=0.000 E(CDIH)=21.589 E(NCS )=0.000 E(NOE )=110.716 | | 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)=70.871 E(kin)=54.472 temperature=3.103 | | Etotal =87.562 grad(E)=0.395 E(BOND)=51.131 E(ANGL)=50.411 | | E(DIHE)=7.146 E(IMPR)=4.946 E(VDW )=27.827 E(ELEC)=40.671 | | E(HARM)=0.000 E(CDIH)=3.751 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 1350 steps ----------------------------- | E(kin)+E(total)=-2131.649 E(kin)=8787.019 temperature=500.490 | | Etotal =-10918.668 grad(E)=34.994 E(BOND)=2733.378 E(ANGL)=2389.163 | | E(DIHE)=1921.099 E(IMPR)=202.755 E(VDW )=564.272 E(ELEC)=-18852.987 | | E(HARM)=0.000 E(CDIH)=20.759 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 1350 steps ----------------------- | E(kin)+E(total)=559.382 E(kin)=56.192 temperature=3.201 | | Etotal =551.499 grad(E)=0.643 E(BOND)=99.269 E(ANGL)=52.998 | | E(DIHE)=103.807 E(IMPR)=12.429 E(VDW )=144.391 E(ELEC)=298.601 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=12.531 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 692460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2468.494 E(kin)=8820.727 temperature=502.410 | | Etotal =-11289.221 grad(E)=34.309 E(BOND)=2691.691 E(ANGL)=2358.654 | | E(DIHE)=1844.609 E(IMPR)=199.539 E(VDW )=397.444 E(ELEC)=-18905.078 | | E(HARM)=0.000 E(CDIH)=25.140 E(NCS )=0.000 E(NOE )=98.780 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2427.021 E(kin)=8788.149 temperature=500.554 | | Etotal =-11215.170 grad(E)=34.654 E(BOND)=2673.761 E(ANGL)=2415.248 | | E(DIHE)=1856.851 E(IMPR)=186.854 E(VDW )=339.454 E(ELEC)=-18810.464 | | E(HARM)=0.000 E(CDIH)=21.391 E(NCS )=0.000 E(NOE )=101.735 | | 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)=16.736 E(kin)=47.272 temperature=2.692 | | Etotal =50.518 grad(E)=0.344 E(BOND)=34.775 E(ANGL)=54.704 | | E(DIHE)=7.842 E(IMPR)=6.615 E(VDW )=37.912 E(ELEC)=80.798 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=6.281 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2142.198 E(kin)=8787.059 temperature=500.492 | | Etotal =-10929.257 grad(E)=34.982 E(BOND)=2731.249 E(ANGL)=2390.094 | | E(DIHE)=1918.804 E(IMPR)=202.188 E(VDW )=556.242 E(ELEC)=-18851.468 | | E(HARM)=0.000 E(CDIH)=20.782 E(NCS )=0.000 E(NOE )=102.852 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=552.040 E(kin)=55.898 temperature=3.184 | | Etotal =544.434 grad(E)=0.638 E(BOND)=98.326 E(ANGL)=53.281 | | E(DIHE)=102.642 E(IMPR)=12.619 E(VDW )=147.974 E(ELEC)=293.724 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=12.365 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 691712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2464.178 E(kin)=8794.797 temperature=500.933 | | Etotal =-11258.976 grad(E)=34.487 E(BOND)=2670.234 E(ANGL)=2442.146 | | E(DIHE)=1855.012 E(IMPR)=212.142 E(VDW )=413.421 E(ELEC)=-18960.943 | | E(HARM)=0.000 E(CDIH)=18.122 E(NCS )=0.000 E(NOE )=90.891 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2461.158 E(kin)=8778.106 temperature=499.982 | | Etotal =-11239.264 grad(E)=34.677 E(BOND)=2686.855 E(ANGL)=2416.914 | | E(DIHE)=1845.369 E(IMPR)=195.490 E(VDW )=441.817 E(ELEC)=-18946.041 | | E(HARM)=0.000 E(CDIH)=22.724 E(NCS )=0.000 E(NOE )=97.607 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.130 E(kin)=50.456 temperature=2.874 | | Etotal =51.776 grad(E)=0.302 E(BOND)=33.781 E(ANGL)=44.943 | | E(DIHE)=6.807 E(IMPR)=6.872 E(VDW )=36.950 E(ELEC)=63.791 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=7.578 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2153.197 E(kin)=8786.750 temperature=500.475 | | Etotal =-10939.947 grad(E)=34.972 E(BOND)=2729.718 E(ANGL)=2391.019 | | E(DIHE)=1916.272 E(IMPR)=201.957 E(VDW )=552.297 E(ELEC)=-18854.730 | | E(HARM)=0.000 E(CDIH)=20.849 E(NCS )=0.000 E(NOE )=102.671 | | 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 1450 steps ----------------------- | E(kin)+E(total)=545.560 E(kin)=55.744 temperature=3.175 | | Etotal =538.033 grad(E)=0.632 E(BOND)=97.157 E(ANGL)=53.240 | | E(DIHE)=101.751 E(IMPR)=12.525 E(VDW )=147.052 E(ELEC)=289.373 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=12.268 | | 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 690374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2479.412 E(kin)=8751.023 temperature=498.440 | | Etotal =-11230.435 grad(E)=34.886 E(BOND)=2731.748 E(ANGL)=2369.844 | | E(DIHE)=1882.890 E(IMPR)=192.680 E(VDW )=389.544 E(ELEC)=-18912.847 | | E(HARM)=0.000 E(CDIH)=17.567 E(NCS )=0.000 E(NOE )=98.140 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2428.693 E(kin)=8780.978 temperature=500.146 | | Etotal =-11209.671 grad(E)=34.693 E(BOND)=2691.104 E(ANGL)=2414.617 | | E(DIHE)=1876.937 E(IMPR)=202.956 E(VDW )=410.226 E(ELEC)=-18924.121 | | E(HARM)=0.000 E(CDIH)=19.187 E(NCS )=0.000 E(NOE )=99.423 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.995 E(kin)=56.267 temperature=3.205 | | Etotal =60.461 grad(E)=0.293 E(BOND)=46.474 E(ANGL)=52.346 | | E(DIHE)=8.005 E(IMPR)=10.587 E(VDW )=16.286 E(ELEC)=50.945 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=6.605 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2162.380 E(kin)=8786.558 temperature=500.464 | | Etotal =-10948.938 grad(E)=34.962 E(BOND)=2728.431 E(ANGL)=2391.806 | | E(DIHE)=1914.961 E(IMPR)=201.990 E(VDW )=547.561 E(ELEC)=-18857.043 | | E(HARM)=0.000 E(CDIH)=20.793 E(NCS )=0.000 E(NOE )=102.563 | | 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 1500 steps ----------------------- | E(kin)+E(total)=538.684 E(kin)=55.771 temperature=3.177 | | Etotal =531.315 grad(E)=0.626 E(BOND)=96.150 E(ANGL)=53.379 | | E(DIHE)=100.300 E(IMPR)=12.466 E(VDW )=146.842 E(ELEC)=284.934 | | E(HARM)=0.000 E(CDIH)=5.571 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 688533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2439.840 E(kin)=8771.604 temperature=499.612 | | Etotal =-11211.444 grad(E)=34.940 E(BOND)=2700.198 E(ANGL)=2381.764 | | E(DIHE)=1832.493 E(IMPR)=197.124 E(VDW )=336.285 E(ELEC)=-18800.792 | | E(HARM)=0.000 E(CDIH)=28.105 E(NCS )=0.000 E(NOE )=113.378 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2467.056 E(kin)=8774.742 temperature=499.791 | | Etotal =-11241.798 grad(E)=34.615 E(BOND)=2677.514 E(ANGL)=2361.109 | | E(DIHE)=1852.866 E(IMPR)=194.022 E(VDW )=325.840 E(ELEC)=-18780.775 | | E(HARM)=0.000 E(CDIH)=21.218 E(NCS )=0.000 E(NOE )=106.407 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.746 E(kin)=42.906 temperature=2.444 | | Etotal =47.465 grad(E)=0.273 E(BOND)=41.835 E(ANGL)=36.011 | | E(DIHE)=16.139 E(IMPR)=7.155 E(VDW )=32.660 E(ELEC)=46.637 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=10.975 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2172.208 E(kin)=8786.177 temperature=500.442 | | Etotal =-10958.385 grad(E)=34.951 E(BOND)=2726.789 E(ANGL)=2390.816 | | E(DIHE)=1912.958 E(IMPR)=201.733 E(VDW )=540.409 E(ELEC)=-18854.582 | | E(HARM)=0.000 E(CDIH)=20.807 E(NCS )=0.000 E(NOE )=102.687 | | 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 1550 steps ----------------------- | E(kin)+E(total)=532.666 E(kin)=55.442 temperature=3.158 | | Etotal =525.300 grad(E)=0.621 E(BOND)=95.310 E(ANGL)=53.185 | | E(DIHE)=99.320 E(IMPR)=12.411 E(VDW )=149.787 E(ELEC)=280.749 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=12.119 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 686801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2523.154 E(kin)=8774.276 temperature=499.764 | | Etotal =-11297.429 grad(E)=34.953 E(BOND)=2658.665 E(ANGL)=2399.166 | | E(DIHE)=1843.656 E(IMPR)=186.996 E(VDW )=347.628 E(ELEC)=-18844.432 | | E(HARM)=0.000 E(CDIH)=21.453 E(NCS )=0.000 E(NOE )=89.437 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2510.434 E(kin)=8789.014 temperature=500.604 | | Etotal =-11299.448 grad(E)=34.577 E(BOND)=2663.475 E(ANGL)=2375.921 | | E(DIHE)=1827.754 E(IMPR)=196.735 E(VDW )=362.672 E(ELEC)=-18855.142 | | E(HARM)=0.000 E(CDIH)=23.916 E(NCS )=0.000 E(NOE )=105.220 | | 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)=21.352 E(kin)=45.131 temperature=2.571 | | Etotal =43.142 grad(E)=0.257 E(BOND)=37.259 E(ANGL)=36.561 | | E(DIHE)=9.769 E(IMPR)=4.095 E(VDW )=35.559 E(ELEC)=47.172 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=6.681 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2182.778 E(kin)=8786.266 temperature=500.447 | | Etotal =-10969.043 grad(E)=34.939 E(BOND)=2724.810 E(ANGL)=2390.350 | | E(DIHE)=1910.295 E(IMPR)=201.577 E(VDW )=534.855 E(ELEC)=-18854.600 | | E(HARM)=0.000 E(CDIH)=20.904 E(NCS )=0.000 E(NOE )=102.766 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=527.583 E(kin)=55.151 temperature=3.141 | | Etotal =520.477 grad(E)=0.616 E(BOND)=94.683 E(ANGL)=52.809 | | E(DIHE)=98.888 E(IMPR)=12.268 E(VDW )=150.768 E(ELEC)=276.453 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=11.995 | | 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 685428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2541.672 E(kin)=8688.163 temperature=494.859 | | Etotal =-11229.835 grad(E)=35.035 E(BOND)=2627.341 E(ANGL)=2530.386 | | E(DIHE)=1872.287 E(IMPR)=197.194 E(VDW )=319.073 E(ELEC)=-18879.676 | | E(HARM)=0.000 E(CDIH)=21.826 E(NCS )=0.000 E(NOE )=81.733 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2555.822 E(kin)=8778.775 temperature=500.020 | | Etotal =-11334.597 grad(E)=34.528 E(BOND)=2653.180 E(ANGL)=2404.653 | | E(DIHE)=1869.619 E(IMPR)=190.137 E(VDW )=368.655 E(ELEC)=-18941.571 | | E(HARM)=0.000 E(CDIH)=20.960 E(NCS )=0.000 E(NOE )=99.769 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.717 E(kin)=42.648 temperature=2.429 | | Etotal =44.890 grad(E)=0.282 E(BOND)=48.796 E(ANGL)=44.512 | | E(DIHE)=16.726 E(IMPR)=5.360 E(VDW )=37.763 E(ELEC)=63.981 | | E(HARM)=0.000 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=9.086 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2194.082 E(kin)=8786.039 temperature=500.434 | | Etotal =-10980.121 grad(E)=34.927 E(BOND)=2722.639 E(ANGL)=2390.784 | | E(DIHE)=1909.062 E(IMPR)=201.230 E(VDW )=529.818 E(ELEC)=-18857.235 | | E(HARM)=0.000 E(CDIH)=20.906 E(NCS )=0.000 E(NOE )=102.675 | | 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 1650 steps ----------------------- | E(kin)+E(total)=523.455 E(kin)=54.829 temperature=3.123 | | Etotal =516.406 grad(E)=0.613 E(BOND)=94.426 E(ANGL)=52.634 | | E(DIHE)=97.671 E(IMPR)=12.274 E(VDW )=151.317 E(ELEC)=272.868 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=11.928 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 684652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2498.831 E(kin)=8780.375 temperature=500.112 | | Etotal =-11279.205 grad(E)=34.855 E(BOND)=2600.961 E(ANGL)=2402.516 | | E(DIHE)=1851.168 E(IMPR)=195.248 E(VDW )=301.674 E(ELEC)=-18782.798 | | E(HARM)=0.000 E(CDIH)=33.508 E(NCS )=0.000 E(NOE )=118.518 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2499.486 E(kin)=8774.959 temperature=499.803 | | Etotal =-11274.445 grad(E)=34.642 E(BOND)=2659.979 E(ANGL)=2432.288 | | E(DIHE)=1863.586 E(IMPR)=199.456 E(VDW )=317.418 E(ELEC)=-18873.859 | | E(HARM)=0.000 E(CDIH)=20.555 E(NCS )=0.000 E(NOE )=106.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.435 E(kin)=49.550 temperature=2.822 | | Etotal =61.586 grad(E)=0.243 E(BOND)=36.485 E(ANGL)=48.053 | | E(DIHE)=13.328 E(IMPR)=4.460 E(VDW )=35.177 E(ELEC)=41.857 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=11.556 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2203.064 E(kin)=8785.713 temperature=500.416 | | Etotal =-10988.777 grad(E)=34.919 E(BOND)=2720.796 E(ANGL)=2392.004 | | E(DIHE)=1907.725 E(IMPR)=201.178 E(VDW )=523.571 E(ELEC)=-18857.724 | | E(HARM)=0.000 E(CDIH)=20.896 E(NCS )=0.000 E(NOE )=102.777 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=518.328 E(kin)=54.713 temperature=3.116 | | Etotal =511.289 grad(E)=0.607 E(BOND)=93.836 E(ANGL)=52.971 | | E(DIHE)=96.557 E(IMPR)=12.120 E(VDW )=153.453 E(ELEC)=268.936 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=11.932 | | 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 684224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2525.236 E(kin)=8732.881 temperature=497.406 | | Etotal =-11258.117 grad(E)=34.664 E(BOND)=2674.257 E(ANGL)=2411.081 | | E(DIHE)=1850.329 E(IMPR)=180.338 E(VDW )=304.854 E(ELEC)=-18793.775 | | E(HARM)=0.000 E(CDIH)=16.145 E(NCS )=0.000 E(NOE )=98.655 | | 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)=-2468.161 E(kin)=8779.784 temperature=500.078 | | Etotal =-11247.945 grad(E)=34.649 E(BOND)=2665.392 E(ANGL)=2444.198 | | E(DIHE)=1843.885 E(IMPR)=195.210 E(VDW )=308.892 E(ELEC)=-18836.387 | | E(HARM)=0.000 E(CDIH)=24.289 E(NCS )=0.000 E(NOE )=106.576 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.230 E(kin)=38.038 temperature=2.167 | | Etotal =48.651 grad(E)=0.134 E(BOND)=38.858 E(ANGL)=47.472 | | E(DIHE)=8.088 E(IMPR)=4.991 E(VDW )=9.235 E(ELEC)=36.477 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=7.000 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2210.639 E(kin)=8785.543 temperature=500.406 | | Etotal =-10996.182 grad(E)=34.911 E(BOND)=2719.213 E(ANGL)=2393.496 | | E(DIHE)=1905.901 E(IMPR)=201.007 E(VDW )=517.437 E(ELEC)=-18857.115 | | E(HARM)=0.000 E(CDIH)=20.993 E(NCS )=0.000 E(NOE )=102.885 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=512.806 E(kin)=54.317 temperature=3.094 | | Etotal =505.845 grad(E)=0.600 E(BOND)=93.177 E(ANGL)=53.533 | | E(DIHE)=95.770 E(IMPR)=12.017 E(VDW )=155.424 E(ELEC)=265.161 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=11.836 | | 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 685170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2444.169 E(kin)=8827.142 temperature=502.775 | | Etotal =-11271.311 grad(E)=34.785 E(BOND)=2655.160 E(ANGL)=2380.993 | | E(DIHE)=1876.611 E(IMPR)=174.438 E(VDW )=473.608 E(ELEC)=-18972.168 | | E(HARM)=0.000 E(CDIH)=25.856 E(NCS )=0.000 E(NOE )=114.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2489.808 E(kin)=8771.172 temperature=499.587 | | Etotal =-11260.980 grad(E)=34.643 E(BOND)=2669.970 E(ANGL)=2436.848 | | E(DIHE)=1861.288 E(IMPR)=182.403 E(VDW )=366.436 E(ELEC)=-18897.630 | | E(HARM)=0.000 E(CDIH)=19.995 E(NCS )=0.000 E(NOE )=99.710 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.842 E(kin)=37.699 temperature=2.147 | | Etotal =45.457 grad(E)=0.186 E(BOND)=47.819 E(ANGL)=40.576 | | E(DIHE)=9.269 E(IMPR)=3.112 E(VDW )=42.854 E(ELEC)=55.756 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=6.750 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2218.393 E(kin)=8785.144 temperature=500.383 | | Etotal =-11003.537 grad(E)=34.903 E(BOND)=2717.846 E(ANGL)=2394.700 | | E(DIHE)=1904.662 E(IMPR)=200.491 E(VDW )=513.243 E(ELEC)=-18858.240 | | E(HARM)=0.000 E(CDIH)=20.965 E(NCS )=0.000 E(NOE )=102.797 | | 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 1800 steps ----------------------- | E(kin)+E(total)=507.732 E(kin)=53.976 temperature=3.074 | | Etotal =500.722 grad(E)=0.594 E(BOND)=92.573 E(ANGL)=53.690 | | E(DIHE)=94.728 E(IMPR)=12.248 E(VDW )=155.410 E(ELEC)=261.702 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=11.737 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2447.876 E(kin)=8730.627 temperature=497.278 | | Etotal =-11178.503 grad(E)=34.832 E(BOND)=2681.592 E(ANGL)=2443.095 | | E(DIHE)=1876.543 E(IMPR)=180.578 E(VDW )=539.188 E(ELEC)=-19017.885 | | E(HARM)=0.000 E(CDIH)=14.065 E(NCS )=0.000 E(NOE )=104.321 | | 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)=-2523.307 E(kin)=8776.891 temperature=499.913 | | Etotal =-11300.198 grad(E)=34.623 E(BOND)=2680.124 E(ANGL)=2381.808 | | E(DIHE)=1849.494 E(IMPR)=182.736 E(VDW )=479.068 E(ELEC)=-19000.819 | | E(HARM)=0.000 E(CDIH)=20.650 E(NCS )=0.000 E(NOE )=106.741 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.842 E(kin)=51.388 temperature=2.927 | | Etotal =63.136 grad(E)=0.222 E(BOND)=46.769 E(ANGL)=28.871 | | E(DIHE)=10.215 E(IMPR)=4.511 E(VDW )=24.143 E(ELEC)=56.087 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=5.862 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2226.634 E(kin)=8784.921 temperature=500.370 | | Etotal =-11011.555 grad(E)=34.896 E(BOND)=2716.826 E(ANGL)=2394.351 | | E(DIHE)=1903.171 E(IMPR)=200.011 E(VDW )=512.319 E(ELEC)=-18862.093 | | E(HARM)=0.000 E(CDIH)=20.956 E(NCS )=0.000 E(NOE )=102.904 | | 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 1850 steps ----------------------- | E(kin)+E(total)=503.301 E(kin)=53.924 temperature=3.071 | | Etotal =496.355 grad(E)=0.589 E(BOND)=91.841 E(ANGL)=53.213 | | E(DIHE)=93.881 E(IMPR)=12.441 E(VDW )=153.447 E(ELEC)=259.339 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=11.635 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2365.410 E(kin)=8796.918 temperature=501.054 | | Etotal =-11162.328 grad(E)=34.807 E(BOND)=2666.752 E(ANGL)=2433.688 | | E(DIHE)=1878.068 E(IMPR)=195.269 E(VDW )=454.403 E(ELEC)=-18910.483 | | E(HARM)=0.000 E(CDIH)=17.857 E(NCS )=0.000 E(NOE )=102.117 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2418.767 E(kin)=8769.441 temperature=499.489 | | Etotal =-11188.208 grad(E)=34.741 E(BOND)=2687.114 E(ANGL)=2449.151 | | E(DIHE)=1872.333 E(IMPR)=179.886 E(VDW )=503.506 E(ELEC)=-19007.812 | | E(HARM)=0.000 E(CDIH)=18.976 E(NCS )=0.000 E(NOE )=108.639 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.962 E(kin)=37.516 temperature=2.137 | | Etotal =48.983 grad(E)=0.194 E(BOND)=41.610 E(ANGL)=22.832 | | E(DIHE)=11.263 E(IMPR)=6.898 E(VDW )=49.464 E(ELEC)=74.928 | | E(HARM)=0.000 E(CDIH)=4.726 E(NCS )=0.000 E(NOE )=14.065 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2231.690 E(kin)=8784.514 temperature=500.347 | | Etotal =-11016.204 grad(E)=34.892 E(BOND)=2716.044 E(ANGL)=2395.793 | | E(DIHE)=1902.359 E(IMPR)=199.481 E(VDW )=512.087 E(ELEC)=-18865.928 | | E(HARM)=0.000 E(CDIH)=20.904 E(NCS )=0.000 E(NOE )=103.055 | | 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 1900 steps ----------------------- | E(kin)+E(total)=497.611 E(kin)=53.614 temperature=3.054 | | Etotal =490.660 grad(E)=0.583 E(BOND)=91.000 E(ANGL)=53.364 | | E(DIHE)=92.787 E(IMPR)=12.741 E(VDW )=151.634 E(ELEC)=257.252 | | E(HARM)=0.000 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=11.741 | | 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 684652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2482.746 E(kin)=8799.791 temperature=501.217 | | Etotal =-11282.537 grad(E)=34.640 E(BOND)=2569.104 E(ANGL)=2441.232 | | E(DIHE)=1840.348 E(IMPR)=197.101 E(VDW )=340.158 E(ELEC)=-18800.948 | | E(HARM)=0.000 E(CDIH)=22.847 E(NCS )=0.000 E(NOE )=107.622 | | 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)=-2420.412 E(kin)=8792.699 temperature=500.813 | | Etotal =-11213.110 grad(E)=34.780 E(BOND)=2679.151 E(ANGL)=2419.272 | | E(DIHE)=1851.495 E(IMPR)=190.987 E(VDW )=382.017 E(ELEC)=-18860.038 | | E(HARM)=0.000 E(CDIH)=22.165 E(NCS )=0.000 E(NOE )=101.842 | | 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 50 steps ----------------------- | E(kin)+E(total)=48.127 E(kin)=35.935 temperature=2.047 | | Etotal =59.329 grad(E)=0.151 E(BOND)=37.019 E(ANGL)=24.590 | | E(DIHE)=14.400 E(IMPR)=4.401 E(VDW )=37.129 E(ELEC)=46.657 | | E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=3.744 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2236.529 E(kin)=8784.723 temperature=500.359 | | Etotal =-11021.253 grad(E)=34.889 E(BOND)=2715.098 E(ANGL)=2396.395 | | E(DIHE)=1901.055 E(IMPR)=199.263 E(VDW )=508.752 E(ELEC)=-18865.777 | | E(HARM)=0.000 E(CDIH)=20.937 E(NCS )=0.000 E(NOE )=103.024 | | 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 1950 steps ----------------------- | E(kin)+E(total)=492.156 E(kin)=53.250 temperature=3.033 | | Etotal =485.421 grad(E)=0.576 E(BOND)=90.209 E(ANGL)=52.953 | | E(DIHE)=91.971 E(IMPR)=12.668 E(VDW )=151.199 E(ELEC)=254.044 | | E(HARM)=0.000 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=11.607 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 684078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2479.284 E(kin)=8708.212 temperature=496.001 | | Etotal =-11187.496 grad(E)=34.904 E(BOND)=2716.482 E(ANGL)=2431.091 | | E(DIHE)=1865.658 E(IMPR)=194.243 E(VDW )=402.133 E(ELEC)=-18915.707 | | E(HARM)=0.000 E(CDIH)=16.371 E(NCS )=0.000 E(NOE )=102.233 | | 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)=-2485.226 E(kin)=8776.098 temperature=499.868 | | Etotal =-11261.324 grad(E)=34.724 E(BOND)=2680.081 E(ANGL)=2402.560 | | E(DIHE)=1862.344 E(IMPR)=192.743 E(VDW )=384.614 E(ELEC)=-18902.787 | | E(HARM)=0.000 E(CDIH)=20.079 E(NCS )=0.000 E(NOE )=99.042 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.247 E(kin)=37.441 temperature=2.133 | | Etotal =39.665 grad(E)=0.216 E(BOND)=41.101 E(ANGL)=31.581 | | E(DIHE)=21.021 E(IMPR)=3.783 E(VDW )=56.028 E(ELEC)=59.980 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=11.335 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2242.747 E(kin)=8784.508 temperature=500.347 | | Etotal =-11027.255 grad(E)=34.885 E(BOND)=2714.223 E(ANGL)=2396.550 | | E(DIHE)=1900.087 E(IMPR)=199.100 E(VDW )=505.649 E(ELEC)=-18866.702 | | E(HARM)=0.000 E(CDIH)=20.915 E(NCS )=0.000 E(NOE )=102.924 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=487.519 E(kin)=52.929 temperature=3.015 | | Etotal =480.819 grad(E)=0.570 E(BOND)=89.479 E(ANGL)=52.534 | | E(DIHE)=91.075 E(IMPR)=12.564 E(VDW )=150.810 E(ELEC)=251.094 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=11.616 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5890 SELRPN: 0 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 velocity [A/ps] : 0.04038 -0.03554 -0.00347 ang. mom. [amu A/ps] : -44690.80633-142153.01005 62494.08629 kin. ener. [Kcal/mol] : 1.02253 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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 14968 exclusions, 5043 interactions(1-4) and 9925 GB exclusions NBONDS: found 684016 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)=-1260.294 E(kin)=8588.578 temperature=489.187 | | Etotal =-9848.872 grad(E)=34.432 E(BOND)=2668.174 E(ANGL)=2496.554 | | E(DIHE)=3109.430 E(IMPR)=271.940 E(VDW )=402.133 E(ELEC)=-18915.707 | | E(HARM)=0.000 E(CDIH)=16.371 E(NCS )=0.000 E(NOE )=102.233 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 684315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1343.398 E(kin)=8792.810 temperature=500.820 | | Etotal =-10136.208 grad(E)=34.838 E(BOND)=2728.359 E(ANGL)=2440.963 | | E(DIHE)=2939.680 E(IMPR)=235.702 E(VDW )=282.370 E(ELEC)=-18894.927 | | E(HARM)=0.000 E(CDIH)=22.442 E(NCS )=0.000 E(NOE )=109.203 | | 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)=-1162.851 E(kin)=8793.920 temperature=500.883 | | Etotal =-9956.772 grad(E)=35.398 E(BOND)=2750.923 E(ANGL)=2499.033 | | E(DIHE)=2986.289 E(IMPR)=241.439 E(VDW )=303.034 E(ELEC)=-18865.579 | | E(HARM)=0.000 E(CDIH)=25.176 E(NCS )=0.000 E(NOE )=102.913 | | 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)=84.624 E(kin)=91.486 temperature=5.211 | | Etotal =130.851 grad(E)=0.367 E(BOND)=38.156 E(ANGL)=55.974 | | E(DIHE)=49.152 E(IMPR)=9.017 E(VDW )=60.099 E(ELEC)=44.910 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=4.590 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1408.157 E(kin)=8863.312 temperature=504.836 | | Etotal =-10271.470 grad(E)=34.653 E(BOND)=2732.379 E(ANGL)=2415.623 | | E(DIHE)=2919.369 E(IMPR)=219.190 E(VDW )=410.352 E(ELEC)=-19076.590 | | E(HARM)=0.000 E(CDIH)=18.666 E(NCS )=0.000 E(NOE )=89.542 | | 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)=-1331.672 E(kin)=8788.142 temperature=500.554 | | Etotal =-10119.813 grad(E)=35.243 E(BOND)=2740.223 E(ANGL)=2463.659 | | E(DIHE)=2929.944 E(IMPR)=235.937 E(VDW )=356.823 E(ELEC)=-18968.081 | | E(HARM)=0.000 E(CDIH)=24.001 E(NCS )=0.000 E(NOE )=97.682 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.356 E(kin)=58.752 temperature=3.346 | | Etotal =73.729 grad(E)=0.434 E(BOND)=38.229 E(ANGL)=44.336 | | E(DIHE)=7.207 E(IMPR)=6.833 E(VDW )=20.734 E(ELEC)=47.796 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=6.933 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1247.262 E(kin)=8791.031 temperature=500.719 | | Etotal =-10038.293 grad(E)=35.321 E(BOND)=2745.573 E(ANGL)=2481.346 | | E(DIHE)=2958.117 E(IMPR)=238.688 E(VDW )=329.928 E(ELEC)=-18916.830 | | E(HARM)=0.000 E(CDIH)=24.588 E(NCS )=0.000 E(NOE )=100.297 | | 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 100 steps ----------------------- | E(kin)+E(total)=105.968 E(kin)=76.936 temperature=4.382 | | Etotal =133.883 grad(E)=0.409 E(BOND)=38.565 E(ANGL)=53.500 | | E(DIHE)=45.029 E(IMPR)=8.460 E(VDW )=52.385 E(ELEC)=69.118 | | E(HARM)=0.000 E(CDIH)=5.074 E(NCS )=0.000 E(NOE )=6.435 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 687016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1389.161 E(kin)=8826.436 temperature=502.735 | | Etotal =-10215.597 grad(E)=35.110 E(BOND)=2775.926 E(ANGL)=2359.057 | | E(DIHE)=2906.292 E(IMPR)=210.587 E(VDW )=486.991 E(ELEC)=-19080.481 | | E(HARM)=0.000 E(CDIH)=22.529 E(NCS )=0.000 E(NOE )=103.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1376.659 E(kin)=8776.848 temperature=499.911 | | Etotal =-10153.507 grad(E)=35.215 E(BOND)=2733.199 E(ANGL)=2445.045 | | E(DIHE)=2919.747 E(IMPR)=224.148 E(VDW )=410.979 E(ELEC)=-19016.669 | | E(HARM)=0.000 E(CDIH)=19.589 E(NCS )=0.000 E(NOE )=110.454 | | 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)=30.682 E(kin)=60.628 temperature=3.453 | | Etotal =68.227 grad(E)=0.449 E(BOND)=38.872 E(ANGL)=46.396 | | E(DIHE)=9.262 E(IMPR)=7.767 E(VDW )=35.120 E(ELEC)=43.636 | | E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=8.318 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1290.394 E(kin)=8786.303 temperature=500.449 | | Etotal =-10076.697 grad(E)=35.285 E(BOND)=2741.448 E(ANGL)=2469.246 | | E(DIHE)=2945.327 E(IMPR)=233.841 E(VDW )=356.945 E(ELEC)=-18950.110 | | E(HARM)=0.000 E(CDIH)=22.922 E(NCS )=0.000 E(NOE )=103.683 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.334 E(kin)=72.222 temperature=4.114 | | Etotal =128.262 grad(E)=0.426 E(BOND)=39.105 E(ANGL)=54.023 | | E(DIHE)=41.322 E(IMPR)=10.714 E(VDW )=60.831 E(ELEC)=77.683 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=8.579 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1380.081 E(kin)=8833.603 temperature=503.143 | | Etotal =-10213.684 grad(E)=35.006 E(BOND)=2728.053 E(ANGL)=2446.067 | | E(DIHE)=2929.337 E(IMPR)=231.705 E(VDW )=418.084 E(ELEC)=-19079.542 | | E(HARM)=0.000 E(CDIH)=18.424 E(NCS )=0.000 E(NOE )=94.188 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1411.083 E(kin)=8776.972 temperature=499.918 | | Etotal =-10188.055 grad(E)=35.160 E(BOND)=2724.129 E(ANGL)=2452.432 | | E(DIHE)=2928.388 E(IMPR)=222.772 E(VDW )=430.502 E(ELEC)=-19078.717 | | E(HARM)=0.000 E(CDIH)=21.822 E(NCS )=0.000 E(NOE )=110.617 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.151 E(kin)=44.936 temperature=2.559 | | Etotal =49.992 grad(E)=0.169 E(BOND)=35.547 E(ANGL)=50.245 | | E(DIHE)=6.324 E(IMPR)=10.571 E(VDW )=50.764 E(ELEC)=43.464 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=10.837 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1320.566 E(kin)=8783.970 temperature=500.316 | | Etotal =-10104.537 grad(E)=35.254 E(BOND)=2737.118 E(ANGL)=2465.042 | | E(DIHE)=2941.092 E(IMPR)=231.074 E(VDW )=375.334 E(ELEC)=-18982.262 | | E(HARM)=0.000 E(CDIH)=22.647 E(NCS )=0.000 E(NOE )=105.417 | | 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 200 steps ----------------------- | E(kin)+E(total)=107.563 E(kin)=66.582 temperature=3.792 | | Etotal =123.646 grad(E)=0.382 E(BOND)=38.975 E(ANGL)=53.600 | | E(DIHE)=36.666 E(IMPR)=11.705 E(VDW )=66.589 E(ELEC)=89.997 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=9.673 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 velocity [A/ps] : -0.00093 0.07043 -0.02965 ang. mom. [amu A/ps] : -90574.90860 -63461.59205 -1594.62095 kin. ener. [Kcal/mol] : 2.05521 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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)=-1668.537 E(kin)=8432.694 temperature=480.308 | | Etotal =-10101.231 grad(E)=34.566 E(BOND)=2681.775 E(ANGL)=2512.116 | | E(DIHE)=2929.337 E(IMPR)=324.387 E(VDW )=418.084 E(ELEC)=-19079.542 | | E(HARM)=0.000 E(CDIH)=18.424 E(NCS )=0.000 E(NOE )=94.188 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2265.079 E(kin)=8449.107 temperature=481.243 | | Etotal =-10714.186 grad(E)=34.133 E(BOND)=2659.155 E(ANGL)=2270.116 | | E(DIHE)=2869.605 E(IMPR)=266.529 E(VDW )=389.791 E(ELEC)=-19300.593 | | E(HARM)=0.000 E(CDIH)=27.294 E(NCS )=0.000 E(NOE )=103.917 | | 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)=-2028.189 E(kin)=8414.586 temperature=479.277 | | Etotal =-10442.774 grad(E)=34.498 E(BOND)=2688.427 E(ANGL)=2362.383 | | E(DIHE)=2894.339 E(IMPR)=274.865 E(VDW )=398.322 E(ELEC)=-19188.863 | | E(HARM)=0.000 E(CDIH)=22.539 E(NCS )=0.000 E(NOE )=105.213 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.286 E(kin)=49.574 temperature=2.824 | | Etotal =163.866 grad(E)=0.344 E(BOND)=44.793 E(ANGL)=66.263 | | E(DIHE)=19.710 E(IMPR)=21.746 E(VDW )=20.190 E(ELEC)=62.806 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=8.219 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2278.789 E(kin)=8327.248 temperature=474.302 | | Etotal =-10606.037 grad(E)=34.394 E(BOND)=2682.965 E(ANGL)=2282.190 | | E(DIHE)=2891.413 E(IMPR)=256.140 E(VDW )=476.184 E(ELEC)=-19310.787 | | E(HARM)=0.000 E(CDIH)=19.927 E(NCS )=0.000 E(NOE )=95.931 | | 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)=-2277.023 E(kin)=8338.759 temperature=474.958 | | Etotal =-10615.781 grad(E)=34.267 E(BOND)=2657.120 E(ANGL)=2316.755 | | E(DIHE)=2889.011 E(IMPR)=270.649 E(VDW )=468.842 E(ELEC)=-19337.708 | | E(HARM)=0.000 E(CDIH)=18.319 E(NCS )=0.000 E(NOE )=101.231 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.006 E(kin)=40.864 temperature=2.328 | | Etotal =43.682 grad(E)=0.201 E(BOND)=46.185 E(ANGL)=35.547 | | E(DIHE)=11.952 E(IMPR)=12.973 E(VDW )=30.957 E(ELEC)=30.541 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=7.747 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2152.606 E(kin)=8376.672 temperature=477.118 | | Etotal =-10529.278 grad(E)=34.383 E(BOND)=2672.774 E(ANGL)=2339.569 | | E(DIHE)=2891.675 E(IMPR)=272.757 E(VDW )=433.582 E(ELEC)=-19263.285 | | E(HARM)=0.000 E(CDIH)=20.429 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=179.821 E(kin)=59.170 temperature=3.370 | | Etotal =147.861 grad(E)=0.305 E(BOND)=48.112 E(ANGL)=57.859 | | E(DIHE)=16.515 E(IMPR)=18.029 E(VDW )=43.889 E(ELEC)=89.316 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=8.231 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 691506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2263.110 E(kin)=8403.461 temperature=478.643 | | Etotal =-10666.571 grad(E)=34.194 E(BOND)=2612.557 E(ANGL)=2266.521 | | E(DIHE)=2880.806 E(IMPR)=250.495 E(VDW )=418.496 E(ELEC)=-19206.066 | | E(HARM)=0.000 E(CDIH)=26.893 E(NCS )=0.000 E(NOE )=83.727 | | 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)=-2268.258 E(kin)=8338.709 temperature=474.955 | | Etotal =-10606.967 grad(E)=34.344 E(BOND)=2666.517 E(ANGL)=2304.140 | | E(DIHE)=2876.546 E(IMPR)=249.331 E(VDW )=441.914 E(ELEC)=-19268.762 | | E(HARM)=0.000 E(CDIH)=20.786 E(NCS )=0.000 E(NOE )=102.561 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.126 E(kin)=49.842 temperature=2.839 | | Etotal =54.932 grad(E)=0.160 E(BOND)=41.697 E(ANGL)=32.975 | | E(DIHE)=13.136 E(IMPR)=16.100 E(VDW )=19.886 E(ELEC)=38.390 | | E(HARM)=0.000 E(CDIH)=6.517 E(NCS )=0.000 E(NOE )=8.460 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2191.156 E(kin)=8364.018 temperature=476.397 | | Etotal =-10555.174 grad(E)=34.370 E(BOND)=2670.688 E(ANGL)=2327.759 | | E(DIHE)=2886.632 E(IMPR)=264.948 E(VDW )=436.359 E(ELEC)=-19265.111 | | E(HARM)=0.000 E(CDIH)=20.548 E(NCS )=0.000 E(NOE )=103.002 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.782 E(kin)=59.012 temperature=3.361 | | Etotal =130.086 grad(E)=0.266 E(BOND)=46.167 E(ANGL)=53.602 | | E(DIHE)=17.036 E(IMPR)=20.616 E(VDW )=37.834 E(ELEC)=76.264 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=8.314 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 691918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2213.431 E(kin)=8266.763 temperature=470.857 | | Etotal =-10480.194 grad(E)=34.593 E(BOND)=2690.130 E(ANGL)=2333.425 | | E(DIHE)=2877.112 E(IMPR)=263.415 E(VDW )=316.758 E(ELEC)=-19069.291 | | E(HARM)=0.000 E(CDIH)=12.265 E(NCS )=0.000 E(NOE )=95.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2257.428 E(kin)=8330.854 temperature=474.508 | | Etotal =-10588.282 grad(E)=34.313 E(BOND)=2661.576 E(ANGL)=2303.113 | | E(DIHE)=2894.383 E(IMPR)=259.459 E(VDW )=328.341 E(ELEC)=-19151.704 | | E(HARM)=0.000 E(CDIH)=19.432 E(NCS )=0.000 E(NOE )=97.117 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.755 E(kin)=49.422 temperature=2.815 | | Etotal =51.598 grad(E)=0.162 E(BOND)=45.740 E(ANGL)=43.910 | | E(DIHE)=10.755 E(IMPR)=13.777 E(VDW )=68.314 E(ELEC)=70.373 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=7.709 | | 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)=-2207.724 E(kin)=8355.727 temperature=475.925 | | Etotal =-10563.451 grad(E)=34.355 E(BOND)=2668.410 E(ANGL)=2321.598 | | E(DIHE)=2888.570 E(IMPR)=263.576 E(VDW )=409.355 E(ELEC)=-19236.759 | | E(HARM)=0.000 E(CDIH)=20.269 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 200 steps ----------------------- | E(kin)+E(total)=139.973 E(kin)=58.555 temperature=3.335 | | Etotal =116.460 grad(E)=0.245 E(BOND)=46.230 E(ANGL)=52.448 | | E(DIHE)=16.058 E(IMPR)=19.284 E(VDW )=66.543 E(ELEC)=89.508 | | E(HARM)=0.000 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=8.555 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 velocity [A/ps] : -0.02075 -0.02062 0.00986 ang. mom. [amu A/ps] :-145290.93150 218705.78003-248835.80330 kin. ener. [Kcal/mol] : 0.33543 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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)=-2445.715 E(kin)=7917.298 temperature=450.953 | | Etotal =-10363.013 grad(E)=34.187 E(BOND)=2641.266 E(ANGL)=2394.104 | | E(DIHE)=2877.112 E(IMPR)=368.782 E(VDW )=316.758 E(ELEC)=-19069.291 | | E(HARM)=0.000 E(CDIH)=12.265 E(NCS )=0.000 E(NOE )=95.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2969.707 E(kin)=7894.396 temperature=449.648 | | Etotal =-10864.103 grad(E)=33.674 E(BOND)=2544.368 E(ANGL)=2215.369 | | E(DIHE)=2856.101 E(IMPR)=310.162 E(VDW )=414.280 E(ELEC)=-19310.795 | | E(HARM)=0.000 E(CDIH)=22.255 E(NCS )=0.000 E(NOE )=84.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2847.970 E(kin)=7964.238 temperature=453.626 | | Etotal =-10812.208 grad(E)=33.610 E(BOND)=2578.637 E(ANGL)=2199.391 | | E(DIHE)=2875.935 E(IMPR)=312.334 E(VDW )=379.416 E(ELEC)=-19279.284 | | E(HARM)=0.000 E(CDIH)=18.238 E(NCS )=0.000 E(NOE )=103.127 | | 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)=171.335 E(kin)=89.152 temperature=5.078 | | Etotal =128.219 grad(E)=0.248 E(BOND)=48.473 E(ANGL)=58.514 | | E(DIHE)=13.397 E(IMPR)=21.293 E(VDW )=42.568 E(ELEC)=83.652 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=7.051 | | 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 691995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2948.976 E(kin)=7903.434 temperature=450.163 | | Etotal =-10852.410 grad(E)=33.360 E(BOND)=2511.131 E(ANGL)=2157.777 | | E(DIHE)=2867.323 E(IMPR)=280.236 E(VDW )=413.923 E(ELEC)=-19202.780 | | E(HARM)=0.000 E(CDIH)=22.434 E(NCS )=0.000 E(NOE )=97.546 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2976.858 E(kin)=7897.221 temperature=449.809 | | Etotal =-10874.079 grad(E)=33.481 E(BOND)=2568.547 E(ANGL)=2171.497 | | E(DIHE)=2870.970 E(IMPR)=279.018 E(VDW )=414.910 E(ELEC)=-19299.282 | | E(HARM)=0.000 E(CDIH)=19.657 E(NCS )=0.000 E(NOE )=100.604 | | 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)=22.006 E(kin)=46.187 temperature=2.631 | | Etotal =49.076 grad(E)=0.193 E(BOND)=40.386 E(ANGL)=30.066 | | E(DIHE)=7.412 E(IMPR)=9.883 E(VDW )=29.644 E(ELEC)=46.942 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=8.830 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2912.414 E(kin)=7930.729 temperature=451.718 | | Etotal =-10843.143 grad(E)=33.546 E(BOND)=2573.592 E(ANGL)=2185.444 | | E(DIHE)=2873.452 E(IMPR)=295.676 E(VDW )=397.163 E(ELEC)=-19289.283 | | E(HARM)=0.000 E(CDIH)=18.947 E(NCS )=0.000 E(NOE )=101.865 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.105 E(kin)=78.508 temperature=4.472 | | Etotal =101.889 grad(E)=0.231 E(BOND)=44.898 E(ANGL)=48.564 | | E(DIHE)=11.107 E(IMPR)=23.516 E(VDW )=40.747 E(ELEC)=68.561 | | E(HARM)=0.000 E(CDIH)=4.419 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 | ------------------------------------------------------------------------------- NBONDS: found 692131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3139.677 E(kin)=8015.763 temperature=456.561 | | Etotal =-11155.440 grad(E)=33.358 E(BOND)=2494.528 E(ANGL)=2098.224 | | E(DIHE)=2879.389 E(IMPR)=289.162 E(VDW )=472.375 E(ELEC)=-19505.883 | | E(HARM)=0.000 E(CDIH)=18.055 E(NCS )=0.000 E(NOE )=98.710 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3015.999 E(kin)=7928.677 temperature=451.601 | | Etotal =-10944.675 grad(E)=33.396 E(BOND)=2560.862 E(ANGL)=2150.469 | | E(DIHE)=2895.745 E(IMPR)=289.052 E(VDW )=430.265 E(ELEC)=-19385.807 | | E(HARM)=0.000 E(CDIH)=17.362 E(NCS )=0.000 E(NOE )=97.378 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.382 E(kin)=54.515 temperature=3.105 | | Etotal =91.612 grad(E)=0.142 E(BOND)=41.066 E(ANGL)=37.306 | | E(DIHE)=14.279 E(IMPR)=9.568 E(VDW )=17.331 E(ELEC)=78.073 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=3.287 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2946.942 E(kin)=7930.045 temperature=451.679 | | Etotal =-10876.987 grad(E)=33.496 E(BOND)=2569.349 E(ANGL)=2173.785 | | E(DIHE)=2880.883 E(IMPR)=293.468 E(VDW )=408.197 E(ELEC)=-19321.458 | | E(HARM)=0.000 E(CDIH)=18.419 E(NCS )=0.000 E(NOE )=100.370 | | 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 150 steps ----------------------- | E(kin)+E(total)=128.380 E(kin)=71.418 temperature=4.068 | | Etotal =109.587 grad(E)=0.218 E(BOND)=44.068 E(ANGL)=48.042 | | E(DIHE)=16.145 E(IMPR)=20.222 E(VDW )=38.086 E(ELEC)=85.065 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=7.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3200.400 E(kin)=7919.620 temperature=451.085 | | Etotal =-11120.020 grad(E)=33.063 E(BOND)=2504.403 E(ANGL)=2197.051 | | E(DIHE)=2878.159 E(IMPR)=290.566 E(VDW )=406.440 E(ELEC)=-19498.588 | | E(HARM)=0.000 E(CDIH)=13.293 E(NCS )=0.000 E(NOE )=88.656 | | 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)=-3207.680 E(kin)=7904.623 temperature=450.231 | | Etotal =-11112.303 grad(E)=33.189 E(BOND)=2543.298 E(ANGL)=2157.503 | | E(DIHE)=2870.601 E(IMPR)=280.336 E(VDW )=480.234 E(ELEC)=-19559.996 | | E(HARM)=0.000 E(CDIH)=16.865 E(NCS )=0.000 E(NOE )=98.856 | | 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)=17.754 E(kin)=51.107 temperature=2.911 | | Etotal =46.325 grad(E)=0.146 E(BOND)=43.367 E(ANGL)=49.901 | | E(DIHE)=13.327 E(IMPR)=8.942 E(VDW )=44.273 E(ELEC)=52.324 | | E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=11.039 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3012.127 E(kin)=7923.690 temperature=451.317 | | Etotal =-10935.816 grad(E)=33.419 E(BOND)=2562.836 E(ANGL)=2169.715 | | E(DIHE)=2878.313 E(IMPR)=290.185 E(VDW )=426.206 E(ELEC)=-19381.092 | | E(HARM)=0.000 E(CDIH)=18.030 E(NCS )=0.000 E(NOE )=99.991 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.704 E(kin)=67.820 temperature=3.863 | | Etotal =141.160 grad(E)=0.242 E(BOND)=45.320 E(ANGL)=49.023 | | E(DIHE)=16.115 E(IMPR)=18.948 E(VDW )=50.507 E(ELEC)=129.539 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=8.347 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 velocity [A/ps] : -0.02835 0.07677 0.01776 ang. mom. [amu A/ps] : -56872.84161 418861.12597-202554.34119 kin. ener. [Kcal/mol] : 2.46800 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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)=-3349.069 E(kin)=7643.416 temperature=435.353 | | Etotal =-10992.485 grad(E)=32.735 E(BOND)=2458.371 E(ANGL)=2254.392 | | E(DIHE)=2878.159 E(IMPR)=406.793 E(VDW )=406.440 E(ELEC)=-19498.588 | | E(HARM)=0.000 E(CDIH)=13.293 E(NCS )=0.000 E(NOE )=88.656 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3877.649 E(kin)=7457.077 temperature=424.739 | | Etotal =-11334.726 grad(E)=32.648 E(BOND)=2410.391 E(ANGL)=2100.981 | | E(DIHE)=2865.037 E(IMPR)=320.081 E(VDW )=359.757 E(ELEC)=-19497.639 | | E(HARM)=0.000 E(CDIH)=10.652 E(NCS )=0.000 E(NOE )=96.014 | | 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)=-3730.472 E(kin)=7523.764 temperature=428.538 | | Etotal =-11254.236 grad(E)=32.780 E(BOND)=2453.400 E(ANGL)=2104.401 | | E(DIHE)=2869.179 E(IMPR)=327.077 E(VDW )=409.973 E(ELEC)=-19537.718 | | E(HARM)=0.000 E(CDIH)=17.000 E(NCS )=0.000 E(NOE )=102.451 | | 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)=173.896 E(kin)=62.744 temperature=3.574 | | Etotal =135.629 grad(E)=0.257 E(BOND)=47.528 E(ANGL)=44.560 | | E(DIHE)=13.752 E(IMPR)=21.695 E(VDW )=32.475 E(ELEC)=80.422 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=8.812 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4024.974 E(kin)=7499.909 temperature=427.179 | | Etotal =-11524.883 grad(E)=32.310 E(BOND)=2379.276 E(ANGL)=2131.159 | | E(DIHE)=2878.741 E(IMPR)=300.641 E(VDW )=534.269 E(ELEC)=-19866.859 | | E(HARM)=0.000 E(CDIH)=15.937 E(NCS )=0.000 E(NOE )=101.952 | | 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)=-3940.359 E(kin)=7480.686 temperature=426.084 | | Etotal =-11421.046 grad(E)=32.577 E(BOND)=2431.829 E(ANGL)=2060.973 | | E(DIHE)=2893.383 E(IMPR)=301.697 E(VDW )=434.409 E(ELEC)=-19660.877 | | E(HARM)=0.000 E(CDIH)=16.264 E(NCS )=0.000 E(NOE )=101.277 | | 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 50 steps ----------------------- | E(kin)+E(total)=39.233 E(kin)=33.759 temperature=1.923 | | Etotal =54.225 grad(E)=0.196 E(BOND)=40.375 E(ANGL)=31.384 | | E(DIHE)=9.343 E(IMPR)=9.128 E(VDW )=83.938 E(ELEC)=116.985 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=8.022 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3835.416 E(kin)=7502.225 temperature=427.311 | | Etotal =-11337.641 grad(E)=32.678 E(BOND)=2442.615 E(ANGL)=2082.687 | | E(DIHE)=2881.281 E(IMPR)=314.387 E(VDW )=422.191 E(ELEC)=-19599.298 | | E(HARM)=0.000 E(CDIH)=16.632 E(NCS )=0.000 E(NOE )=101.864 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.020 E(kin)=54.792 temperature=3.121 | | Etotal =132.756 grad(E)=0.250 E(BOND)=45.396 E(ANGL)=44.236 | | E(DIHE)=16.872 E(IMPR)=20.929 E(VDW )=64.803 E(ELEC)=117.765 | | E(HARM)=0.000 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=8.447 | | 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 694979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4209.911 E(kin)=7521.914 temperature=428.432 | | Etotal =-11731.825 grad(E)=32.113 E(BOND)=2368.405 E(ANGL)=2061.651 | | E(DIHE)=2861.588 E(IMPR)=310.349 E(VDW )=513.093 E(ELEC)=-19977.693 | | E(HARM)=0.000 E(CDIH)=22.156 E(NCS )=0.000 E(NOE )=108.625 | | 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)=-4142.002 E(kin)=7484.719 temperature=426.314 | | Etotal =-11626.721 grad(E)=32.409 E(BOND)=2420.010 E(ANGL)=2077.537 | | E(DIHE)=2861.384 E(IMPR)=307.683 E(VDW )=510.258 E(ELEC)=-19921.233 | | E(HARM)=0.000 E(CDIH)=15.515 E(NCS )=0.000 E(NOE )=102.126 | | 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)=64.341 E(kin)=35.252 temperature=2.008 | | Etotal =64.976 grad(E)=0.195 E(BOND)=42.388 E(ANGL)=26.178 | | E(DIHE)=13.944 E(IMPR)=11.381 E(VDW )=14.977 E(ELEC)=49.801 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=9.413 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3937.611 E(kin)=7496.390 temperature=426.978 | | Etotal =-11434.001 grad(E)=32.589 E(BOND)=2435.080 E(ANGL)=2080.970 | | E(DIHE)=2874.649 E(IMPR)=312.152 E(VDW )=451.546 E(ELEC)=-19706.609 | | E(HARM)=0.000 E(CDIH)=16.260 E(NCS )=0.000 E(NOE )=101.952 | | 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 150 steps ----------------------- | E(kin)+E(total)=200.506 E(kin)=49.837 temperature=2.839 | | Etotal =178.121 grad(E)=0.265 E(BOND)=45.677 E(ANGL)=39.228 | | E(DIHE)=18.509 E(IMPR)=18.579 E(VDW )=67.808 E(ELEC)=181.946 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=8.782 | | 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 695887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4216.005 E(kin)=7472.488 temperature=425.617 | | Etotal =-11688.493 grad(E)=32.005 E(BOND)=2408.899 E(ANGL)=2001.543 | | E(DIHE)=2872.150 E(IMPR)=280.553 E(VDW )=512.015 E(ELEC)=-19888.645 | | E(HARM)=0.000 E(CDIH)=18.724 E(NCS )=0.000 E(NOE )=106.269 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4222.750 E(kin)=7461.443 temperature=424.988 | | Etotal =-11684.192 grad(E)=32.253 E(BOND)=2404.702 E(ANGL)=2061.923 | | E(DIHE)=2865.732 E(IMPR)=305.574 E(VDW )=498.742 E(ELEC)=-19949.923 | | E(HARM)=0.000 E(CDIH)=16.429 E(NCS )=0.000 E(NOE )=112.628 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.931 E(kin)=39.310 temperature=2.239 | | Etotal =43.410 grad(E)=0.184 E(BOND)=30.751 E(ANGL)=29.234 | | E(DIHE)=6.876 E(IMPR)=13.120 E(VDW )=41.113 E(ELEC)=62.404 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=8.998 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4008.896 E(kin)=7487.653 temperature=426.481 | | Etotal =-11496.549 grad(E)=32.505 E(BOND)=2427.485 E(ANGL)=2076.208 | | E(DIHE)=2872.420 E(IMPR)=310.508 E(VDW )=463.345 E(ELEC)=-19767.438 | | E(HARM)=0.000 E(CDIH)=16.302 E(NCS )=0.000 E(NOE )=104.621 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=213.429 E(kin)=49.781 temperature=2.835 | | Etotal =189.745 grad(E)=0.287 E(BOND)=44.432 E(ANGL)=37.892 | | E(DIHE)=16.842 E(IMPR)=17.608 E(VDW )=65.488 E(ELEC)=192.099 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=9.973 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 velocity [A/ps] : 0.03771 -0.06560 -0.00208 ang. mom. [amu A/ps] :-213241.78574 25365.62120 71569.43875 kin. ener. [Kcal/mol] : 2.01642 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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)=-4686.996 E(kin)=6876.447 temperature=391.668 | | Etotal =-11563.443 grad(E)=31.744 E(BOND)=2364.907 E(ANGL)=2058.363 | | E(DIHE)=2872.150 E(IMPR)=392.774 E(VDW )=512.015 E(ELEC)=-19888.645 | | E(HARM)=0.000 E(CDIH)=18.724 E(NCS )=0.000 E(NOE )=106.269 | | 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 697129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4992.412 E(kin)=7014.155 temperature=399.511 | | Etotal =-12006.568 grad(E)=31.277 E(BOND)=2319.921 E(ANGL)=1923.852 | | E(DIHE)=2889.377 E(IMPR)=337.937 E(VDW )=488.425 E(ELEC)=-20101.744 | | E(HARM)=0.000 E(CDIH)=18.451 E(NCS )=0.000 E(NOE )=117.213 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4878.106 E(kin)=7062.589 temperature=402.270 | | Etotal =-11940.695 grad(E)=31.214 E(BOND)=2327.897 E(ANGL)=1955.176 | | E(DIHE)=2885.328 E(IMPR)=337.722 E(VDW )=485.998 E(ELEC)=-20054.984 | | E(HARM)=0.000 E(CDIH)=17.431 E(NCS )=0.000 E(NOE )=104.737 | | 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 50 steps ----------------------- | E(kin)+E(total)=133.924 E(kin)=51.240 temperature=2.919 | | Etotal =124.763 grad(E)=0.215 E(BOND)=36.132 E(ANGL)=38.840 | | E(DIHE)=6.087 E(IMPR)=13.093 E(VDW )=20.926 E(ELEC)=58.688 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=10.397 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 697339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5044.242 E(kin)=7009.824 temperature=399.265 | | Etotal =-12054.066 grad(E)=31.206 E(BOND)=2361.557 E(ANGL)=1955.378 | | E(DIHE)=2872.412 E(IMPR)=321.861 E(VDW )=549.124 E(ELEC)=-20246.197 | | E(HARM)=0.000 E(CDIH)=22.324 E(NCS )=0.000 E(NOE )=109.474 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5047.141 E(kin)=7028.724 temperature=400.341 | | Etotal =-12075.866 grad(E)=31.009 E(BOND)=2306.130 E(ANGL)=1946.774 | | E(DIHE)=2862.164 E(IMPR)=313.120 E(VDW )=542.620 E(ELEC)=-20167.970 | | E(HARM)=0.000 E(CDIH)=17.243 E(NCS )=0.000 E(NOE )=104.054 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.768 E(kin)=35.345 temperature=2.013 | | Etotal =38.400 grad(E)=0.151 E(BOND)=34.404 E(ANGL)=30.920 | | E(DIHE)=11.765 E(IMPR)=14.073 E(VDW )=28.801 E(ELEC)=43.781 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=9.319 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4962.623 E(kin)=7045.657 temperature=401.306 | | Etotal =-12008.280 grad(E)=31.112 E(BOND)=2317.014 E(ANGL)=1950.975 | | E(DIHE)=2873.746 E(IMPR)=325.421 E(VDW )=514.309 E(ELEC)=-20111.477 | | E(HARM)=0.000 E(CDIH)=17.337 E(NCS )=0.000 E(NOE )=104.396 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.549 E(kin)=47.161 temperature=2.686 | | Etotal =114.403 grad(E)=0.212 E(BOND)=36.919 E(ANGL)=35.355 | | E(DIHE)=14.896 E(IMPR)=18.332 E(VDW )=37.885 E(ELEC)=76.629 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=9.879 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 698000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5278.292 E(kin)=7003.991 temperature=398.933 | | Etotal =-12282.283 grad(E)=31.065 E(BOND)=2390.713 E(ANGL)=1917.965 | | E(DIHE)=2858.393 E(IMPR)=314.490 E(VDW )=687.411 E(ELEC)=-20560.043 | | E(HARM)=0.000 E(CDIH)=14.609 E(NCS )=0.000 E(NOE )=94.179 | | 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)=-5117.060 E(kin)=7052.377 temperature=401.688 | | Etotal =-12169.437 grad(E)=30.933 E(BOND)=2295.719 E(ANGL)=1916.335 | | E(DIHE)=2878.167 E(IMPR)=317.401 E(VDW )=608.964 E(ELEC)=-20302.633 | | E(HARM)=0.000 E(CDIH)=17.622 E(NCS )=0.000 E(NOE )=98.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.570 E(kin)=39.958 temperature=2.276 | | Etotal =89.170 grad(E)=0.163 E(BOND)=36.568 E(ANGL)=28.412 | | E(DIHE)=6.601 E(IMPR)=11.184 E(VDW )=38.580 E(ELEC)=102.482 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=5.311 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5014.102 E(kin)=7047.897 temperature=401.433 | | Etotal =-12061.999 grad(E)=31.052 E(BOND)=2309.915 E(ANGL)=1939.428 | | E(DIHE)=2875.220 E(IMPR)=322.748 E(VDW )=545.861 E(ELEC)=-20175.196 | | E(HARM)=0.000 E(CDIH)=17.432 E(NCS )=0.000 E(NOE )=102.594 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.228 E(kin)=45.000 temperature=2.563 | | Etotal =130.947 grad(E)=0.215 E(BOND)=38.147 E(ANGL)=37.001 | | E(DIHE)=12.915 E(IMPR)=16.734 E(VDW )=58.685 E(ELEC)=124.642 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=8.998 | | 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 699549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5165.844 E(kin)=7052.362 temperature=401.688 | | Etotal =-12218.206 grad(E)=30.899 E(BOND)=2360.521 E(ANGL)=1930.070 | | E(DIHE)=2866.793 E(IMPR)=298.263 E(VDW )=595.599 E(ELEC)=-20374.071 | | E(HARM)=0.000 E(CDIH)=16.692 E(NCS )=0.000 E(NOE )=87.928 | | 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)=-5196.621 E(kin)=7009.597 temperature=399.252 | | Etotal =-12206.218 grad(E)=30.835 E(BOND)=2290.822 E(ANGL)=1931.733 | | E(DIHE)=2873.232 E(IMPR)=307.164 E(VDW )=627.484 E(ELEC)=-20354.532 | | E(HARM)=0.000 E(CDIH)=18.132 E(NCS )=0.000 E(NOE )=99.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.576 E(kin)=47.988 temperature=2.733 | | Etotal =76.177 grad(E)=0.170 E(BOND)=36.271 E(ANGL)=32.730 | | E(DIHE)=7.911 E(IMPR)=11.298 E(VDW )=31.937 E(ELEC)=95.092 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=6.612 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5059.732 E(kin)=7038.322 temperature=400.888 | | Etotal =-12098.054 grad(E)=30.998 E(BOND)=2305.142 E(ANGL)=1937.504 | | E(DIHE)=2874.723 E(IMPR)=318.852 E(VDW )=566.266 E(ELEC)=-20220.030 | | E(HARM)=0.000 E(CDIH)=17.607 E(NCS )=0.000 E(NOE )=101.882 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.235 E(kin)=48.678 temperature=2.773 | | Etotal =134.948 grad(E)=0.225 E(BOND)=38.583 E(ANGL)=36.135 | | E(DIHE)=11.894 E(IMPR)=16.955 E(VDW )=63.931 E(ELEC)=141.219 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=8.554 | | E(COUP)=0.000 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] : 10.68014 -24.35950 -39.35512 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 velocity [A/ps] : -0.03686 -0.00151 0.02154 ang. mom. [amu A/ps] :-186566.21697-283684.33216 302727.36264 kin. ener. [Kcal/mol] : 0.64224 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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)=-5419.892 E(kin)=6662.781 temperature=379.498 | | Etotal =-12082.673 grad(E)=30.747 E(BOND)=2321.408 E(ANGL)=1985.409 | | E(DIHE)=2866.793 E(IMPR)=417.569 E(VDW )=595.599 E(ELEC)=-20374.071 | | E(HARM)=0.000 E(CDIH)=16.692 E(NCS )=0.000 E(NOE )=87.928 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 700524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5963.370 E(kin)=6670.547 temperature=379.940 | | Etotal =-12633.917 grad(E)=29.953 E(BOND)=2218.210 E(ANGL)=1828.003 | | E(DIHE)=2876.623 E(IMPR)=332.826 E(VDW )=571.559 E(ELEC)=-20571.698 | | E(HARM)=0.000 E(CDIH)=14.270 E(NCS )=0.000 E(NOE )=96.290 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5743.552 E(kin)=6650.791 temperature=378.815 | | Etotal =-12394.343 grad(E)=30.313 E(BOND)=2221.097 E(ANGL)=1883.050 | | E(DIHE)=2870.109 E(IMPR)=333.816 E(VDW )=557.636 E(ELEC)=-20381.892 | | E(HARM)=0.000 E(CDIH)=16.789 E(NCS )=0.000 E(NOE )=105.054 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.116 E(kin)=51.673 temperature=2.943 | | Etotal =159.070 grad(E)=0.284 E(BOND)=45.325 E(ANGL)=38.991 | | E(DIHE)=11.913 E(IMPR)=21.165 E(VDW )=21.201 E(ELEC)=82.271 | | E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=7.905 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 701719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6197.870 E(kin)=6499.812 temperature=370.216 | | Etotal =-12697.682 grad(E)=29.886 E(BOND)=2189.125 E(ANGL)=1841.892 | | E(DIHE)=2871.509 E(IMPR)=364.293 E(VDW )=705.179 E(ELEC)=-20785.264 | | E(HARM)=0.000 E(CDIH)=19.360 E(NCS )=0.000 E(NOE )=96.225 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6097.526 E(kin)=6608.898 temperature=376.429 | | Etotal =-12706.424 grad(E)=29.874 E(BOND)=2191.193 E(ANGL)=1815.159 | | E(DIHE)=2869.251 E(IMPR)=339.863 E(VDW )=651.209 E(ELEC)=-20692.800 | | E(HARM)=0.000 E(CDIH)=14.928 E(NCS )=0.000 E(NOE )=104.774 | | 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)=77.509 E(kin)=42.920 temperature=2.445 | | Etotal =80.348 grad(E)=0.208 E(BOND)=38.217 E(ANGL)=26.004 | | E(DIHE)=7.120 E(IMPR)=12.232 E(VDW )=31.633 E(ELEC)=73.508 | | E(HARM)=0.000 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=10.558 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5920.539 E(kin)=6629.844 temperature=377.622 | | Etotal =-12550.383 grad(E)=30.093 E(BOND)=2206.145 E(ANGL)=1849.104 | | E(DIHE)=2869.680 E(IMPR)=336.839 E(VDW )=604.422 E(ELEC)=-20537.346 | | E(HARM)=0.000 E(CDIH)=15.858 E(NCS )=0.000 E(NOE )=104.914 | | 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 100 steps ----------------------- | E(kin)+E(total)=221.676 E(kin)=51.912 temperature=2.957 | | Etotal =200.569 grad(E)=0.332 E(BOND)=44.508 E(ANGL)=47.440 | | E(DIHE)=9.823 E(IMPR)=17.548 E(VDW )=53.982 E(ELEC)=173.931 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=9.328 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 702564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6061.921 E(kin)=6638.686 temperature=378.125 | | Etotal =-12700.607 grad(E)=29.885 E(BOND)=2129.552 E(ANGL)=1842.383 | | E(DIHE)=2869.540 E(IMPR)=285.745 E(VDW )=619.918 E(ELEC)=-20568.500 | | E(HARM)=0.000 E(CDIH)=7.673 E(NCS )=0.000 E(NOE )=113.081 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6125.607 E(kin)=6570.804 temperature=374.259 | | Etotal =-12696.411 grad(E)=29.842 E(BOND)=2184.414 E(ANGL)=1809.096 | | E(DIHE)=2861.307 E(IMPR)=322.129 E(VDW )=632.364 E(ELEC)=-20627.811 | | E(HARM)=0.000 E(CDIH)=15.258 E(NCS )=0.000 E(NOE )=106.833 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.576 E(kin)=34.959 temperature=1.991 | | Etotal =41.526 grad(E)=0.169 E(BOND)=35.857 E(ANGL)=29.950 | | E(DIHE)=7.107 E(IMPR)=14.530 E(VDW )=38.530 E(ELEC)=73.965 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=10.188 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5988.895 E(kin)=6610.164 temperature=376.501 | | Etotal =-12599.059 grad(E)=30.009 E(BOND)=2198.901 E(ANGL)=1835.768 | | E(DIHE)=2866.889 E(IMPR)=331.936 E(VDW )=613.736 E(ELEC)=-20567.501 | | E(HARM)=0.000 E(CDIH)=15.658 E(NCS )=0.000 E(NOE )=105.554 | | E(COUP)=0.000 E(CARB)=0.000 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)=205.813 E(kin)=54.576 temperature=3.109 | | Etotal =179.255 grad(E)=0.311 E(BOND)=43.060 E(ANGL)=46.423 | | E(DIHE)=9.836 E(IMPR)=17.993 E(VDW )=51.098 E(ELEC)=154.306 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=9.666 | | 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 704126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6216.284 E(kin)=6572.662 temperature=374.365 | | Etotal =-12788.946 grad(E)=29.757 E(BOND)=2176.049 E(ANGL)=1779.462 | | E(DIHE)=2873.048 E(IMPR)=338.164 E(VDW )=498.785 E(ELEC)=-20577.131 | | E(HARM)=0.000 E(CDIH)=19.004 E(NCS )=0.000 E(NOE )=103.673 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6167.575 E(kin)=6601.168 temperature=375.989 | | Etotal =-12768.743 grad(E)=29.786 E(BOND)=2172.944 E(ANGL)=1791.020 | | E(DIHE)=2869.754 E(IMPR)=330.790 E(VDW )=540.462 E(ELEC)=-20587.681 | | E(HARM)=0.000 E(CDIH)=14.408 E(NCS )=0.000 E(NOE )=99.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.788 E(kin)=30.529 temperature=1.739 | | Etotal =38.145 grad(E)=0.146 E(BOND)=34.571 E(ANGL)=30.954 | | E(DIHE)=6.605 E(IMPR)=18.072 E(VDW )=54.291 E(ELEC)=43.078 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=8.160 | | E(COUP)=0.000 E(CARB)=0.000 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)=-6033.565 E(kin)=6607.915 temperature=376.373 | | Etotal =-12641.480 grad(E)=29.954 E(BOND)=2192.412 E(ANGL)=1824.581 | | E(DIHE)=2867.605 E(IMPR)=331.649 E(VDW )=595.418 E(ELEC)=-20572.546 | | E(HARM)=0.000 E(CDIH)=15.346 E(NCS )=0.000 E(NOE )=104.055 | | 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)=195.323 E(kin)=49.821 temperature=2.838 | | Etotal =172.805 grad(E)=0.295 E(BOND)=42.612 E(ANGL)=47.236 | | E(DIHE)=9.220 E(IMPR)=18.020 E(VDW )=60.843 E(ELEC)=135.639 | | E(HARM)=0.000 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=9.667 | | 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] : 10.68014 -24.35950 -39.35512 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 velocity [A/ps] : -0.02682 0.03850 0.06497 ang. mom. [amu A/ps] : -12977.09971 36385.42856 94822.88814 kin. ener. [Kcal/mol] : 2.26030 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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)=-6496.472 E(kin)=6145.465 temperature=350.033 | | Etotal =-12641.937 grad(E)=29.695 E(BOND)=2138.004 E(ANGL)=1829.250 | | E(DIHE)=2873.048 E(IMPR)=473.430 E(VDW )=498.785 E(ELEC)=-20577.131 | | E(HARM)=0.000 E(CDIH)=19.004 E(NCS )=0.000 E(NOE )=103.673 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 706034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6974.774 E(kin)=6201.691 temperature=353.235 | | Etotal =-13176.464 grad(E)=28.975 E(BOND)=2115.874 E(ANGL)=1709.348 | | E(DIHE)=2875.848 E(IMPR)=324.317 E(VDW )=603.524 E(ELEC)=-20917.901 | | E(HARM)=0.000 E(CDIH)=13.821 E(NCS )=0.000 E(NOE )=98.705 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6757.517 E(kin)=6205.358 temperature=353.444 | | Etotal =-12962.875 grad(E)=29.323 E(BOND)=2128.904 E(ANGL)=1746.414 | | E(DIHE)=2874.066 E(IMPR)=356.197 E(VDW )=552.070 E(ELEC)=-20737.641 | | E(HARM)=0.000 E(CDIH)=13.960 E(NCS )=0.000 E(NOE )=103.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.330 E(kin)=45.730 temperature=2.605 | | Etotal =127.846 grad(E)=0.200 E(BOND)=44.755 E(ANGL)=35.195 | | E(DIHE)=5.389 E(IMPR)=31.912 E(VDW )=24.188 E(ELEC)=88.131 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=8.599 | | 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 707624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7160.699 E(kin)=6112.171 temperature=348.136 | | Etotal =-13272.870 grad(E)=28.792 E(BOND)=2118.832 E(ANGL)=1696.184 | | E(DIHE)=2879.486 E(IMPR)=307.415 E(VDW )=761.436 E(ELEC)=-21152.244 | | E(HARM)=0.000 E(CDIH)=11.526 E(NCS )=0.000 E(NOE )=104.495 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7048.145 E(kin)=6164.732 temperature=351.130 | | Etotal =-13212.877 grad(E)=29.057 E(BOND)=2112.845 E(ANGL)=1707.664 | | E(DIHE)=2868.028 E(IMPR)=329.879 E(VDW )=661.185 E(ELEC)=-21013.099 | | E(HARM)=0.000 E(CDIH)=15.863 E(NCS )=0.000 E(NOE )=104.757 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.944 E(kin)=36.980 temperature=2.106 | | Etotal =85.012 grad(E)=0.189 E(BOND)=38.556 E(ANGL)=36.189 | | E(DIHE)=7.919 E(IMPR)=12.514 E(VDW )=40.655 E(ELEC)=83.329 | | E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=6.646 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6902.831 E(kin)=6185.045 temperature=352.287 | | Etotal =-13087.876 grad(E)=29.190 E(BOND)=2120.875 E(ANGL)=1727.039 | | E(DIHE)=2871.047 E(IMPR)=343.038 E(VDW )=606.628 E(ELEC)=-20875.370 | | E(HARM)=0.000 E(CDIH)=14.912 E(NCS )=0.000 E(NOE )=103.956 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.367 E(kin)=46.282 temperature=2.636 | | Etotal =165.563 grad(E)=0.235 E(BOND)=42.535 E(ANGL)=40.615 | | E(DIHE)=7.416 E(IMPR)=27.580 E(VDW )=63.996 E(ELEC)=162.249 | | E(HARM)=0.000 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=7.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7182.570 E(kin)=6159.562 temperature=350.836 | | Etotal =-13342.132 grad(E)=28.504 E(BOND)=2157.065 E(ANGL)=1692.745 | | E(DIHE)=2859.357 E(IMPR)=313.932 E(VDW )=792.113 E(ELEC)=-21262.003 | | E(HARM)=0.000 E(CDIH)=18.549 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7188.970 E(kin)=6148.199 temperature=350.188 | | Etotal =-13337.169 grad(E)=28.898 E(BOND)=2094.198 E(ANGL)=1691.187 | | E(DIHE)=2865.395 E(IMPR)=318.886 E(VDW )=728.913 E(ELEC)=-21145.516 | | E(HARM)=0.000 E(CDIH)=13.580 E(NCS )=0.000 E(NOE )=96.187 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.605 E(kin)=42.055 temperature=2.395 | | Etotal =46.239 grad(E)=0.295 E(BOND)=38.583 E(ANGL)=36.708 | | E(DIHE)=8.274 E(IMPR)=8.339 E(VDW )=42.454 E(ELEC)=54.146 | | E(HARM)=0.000 E(CDIH)=2.842 E(NCS )=0.000 E(NOE )=10.222 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6998.211 E(kin)=6172.763 temperature=351.588 | | Etotal =-13170.974 grad(E)=29.093 E(BOND)=2111.982 E(ANGL)=1715.088 | | E(DIHE)=2869.163 E(IMPR)=334.987 E(VDW )=647.389 E(ELEC)=-20965.419 | | E(HARM)=0.000 E(CDIH)=14.468 E(NCS )=0.000 E(NOE )=101.366 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=200.253 E(kin)=48.159 temperature=2.743 | | Etotal =181.100 grad(E)=0.291 E(BOND)=43.134 E(ANGL)=42.831 | | E(DIHE)=8.160 E(IMPR)=25.688 E(VDW )=81.573 E(ELEC)=186.399 | | E(HARM)=0.000 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=9.383 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 712506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7314.722 E(kin)=6179.675 temperature=351.981 | | Etotal =-13494.397 grad(E)=28.413 E(BOND)=2081.661 E(ANGL)=1679.445 | | E(DIHE)=2863.518 E(IMPR)=298.896 E(VDW )=697.439 E(ELEC)=-21223.931 | | E(HARM)=0.000 E(CDIH)=13.629 E(NCS )=0.000 E(NOE )=94.945 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7267.685 E(kin)=6161.599 temperature=350.952 | | Etotal =-13429.284 grad(E)=28.819 E(BOND)=2089.520 E(ANGL)=1687.391 | | E(DIHE)=2861.976 E(IMPR)=317.275 E(VDW )=745.002 E(ELEC)=-21242.450 | | E(HARM)=0.000 E(CDIH)=14.506 E(NCS )=0.000 E(NOE )=97.495 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.737 E(kin)=43.796 temperature=2.495 | | Etotal =58.096 grad(E)=0.380 E(BOND)=40.476 E(ANGL)=30.735 | | E(DIHE)=5.668 E(IMPR)=9.202 E(VDW )=30.721 E(ELEC)=39.327 | | E(HARM)=0.000 E(CDIH)=3.408 E(NCS )=0.000 E(NOE )=6.892 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7065.579 E(kin)=6169.972 temperature=351.429 | | Etotal =-13235.551 grad(E)=29.024 E(BOND)=2106.367 E(ANGL)=1708.164 | | E(DIHE)=2867.367 E(IMPR)=330.559 E(VDW )=671.793 E(ELEC)=-21034.677 | | E(HARM)=0.000 E(CDIH)=14.477 E(NCS )=0.000 E(NOE )=100.399 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=210.384 E(kin)=47.353 temperature=2.697 | | Etotal =194.814 grad(E)=0.337 E(BOND)=43.584 E(ANGL)=41.903 | | E(DIHE)=8.225 E(IMPR)=23.977 E(VDW )=83.744 E(ELEC)=202.077 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=8.984 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 velocity [A/ps] : -0.00936 -0.00316 0.01398 ang. mom. [amu A/ps] : 127943.74429 76998.55573 63113.11116 kin. ener. [Kcal/mol] : 0.10315 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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)=-7674.356 E(kin)=5683.205 temperature=323.703 | | Etotal =-13357.561 grad(E)=28.436 E(BOND)=2049.281 E(ANGL)=1729.102 | | E(DIHE)=2863.518 E(IMPR)=418.455 E(VDW )=697.439 E(ELEC)=-21223.931 | | E(HARM)=0.000 E(CDIH)=13.629 E(NCS )=0.000 E(NOE )=94.945 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 715711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8171.163 E(kin)=5704.878 temperature=324.938 | | Etotal =-13876.042 grad(E)=27.591 E(BOND)=2026.316 E(ANGL)=1572.047 | | E(DIHE)=2881.109 E(IMPR)=312.774 E(VDW )=795.800 E(ELEC)=-21568.241 | | E(HARM)=0.000 E(CDIH)=12.655 E(NCS )=0.000 E(NOE )=91.498 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7957.673 E(kin)=5767.355 temperature=328.496 | | Etotal =-13725.029 grad(E)=27.801 E(BOND)=2009.932 E(ANGL)=1593.513 | | E(DIHE)=2872.684 E(IMPR)=339.558 E(VDW )=713.711 E(ELEC)=-21362.025 | | E(HARM)=0.000 E(CDIH)=13.307 E(NCS )=0.000 E(NOE )=94.291 | | 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 50 steps ----------------------- | E(kin)+E(total)=159.045 E(kin)=36.920 temperature=2.103 | | Etotal =146.097 grad(E)=0.286 E(BOND)=42.879 E(ANGL)=36.624 | | E(DIHE)=6.527 E(IMPR)=21.965 E(VDW )=38.140 E(ELEC)=101.578 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=2.421 | | 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 716679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8299.753 E(kin)=5734.628 temperature=326.632 | | Etotal =-14034.382 grad(E)=27.220 E(BOND)=2000.817 E(ANGL)=1540.195 | | E(DIHE)=2861.997 E(IMPR)=315.639 E(VDW )=768.146 E(ELEC)=-21620.047 | | E(HARM)=0.000 E(CDIH)=9.195 E(NCS )=0.000 E(NOE )=89.675 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8228.290 E(kin)=5721.658 temperature=325.893 | | Etotal =-13949.948 grad(E)=27.488 E(BOND)=1987.883 E(ANGL)=1551.670 | | E(DIHE)=2880.722 E(IMPR)=306.980 E(VDW )=773.422 E(ELEC)=-21554.143 | | E(HARM)=0.000 E(CDIH)=12.352 E(NCS )=0.000 E(NOE )=91.165 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.730 E(kin)=20.841 temperature=1.187 | | Etotal =46.750 grad(E)=0.177 E(BOND)=38.301 E(ANGL)=28.375 | | E(DIHE)=9.658 E(IMPR)=10.697 E(VDW )=18.255 E(ELEC)=34.619 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=9.304 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8092.982 E(kin)=5744.506 temperature=327.195 | | Etotal =-13837.488 grad(E)=27.645 E(BOND)=1998.908 E(ANGL)=1572.591 | | E(DIHE)=2876.703 E(IMPR)=323.269 E(VDW )=743.566 E(ELEC)=-21458.084 | | E(HARM)=0.000 E(CDIH)=12.830 E(NCS )=0.000 E(NOE )=92.728 | | E(COUP)=0.000 E(CARB)=0.000 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)=178.062 E(kin)=37.693 temperature=2.147 | | Etotal =156.244 grad(E)=0.285 E(BOND)=42.123 E(ANGL)=38.871 | | E(DIHE)=9.170 E(IMPR)=23.744 E(VDW )=42.253 E(ELEC)=122.416 | | E(HARM)=0.000 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=6.975 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 718506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8402.037 E(kin)=5700.090 temperature=324.665 | | Etotal =-14102.127 grad(E)=27.291 E(BOND)=2006.065 E(ANGL)=1535.467 | | E(DIHE)=2895.047 E(IMPR)=327.939 E(VDW )=849.713 E(ELEC)=-21830.500 | | E(HARM)=0.000 E(CDIH)=8.732 E(NCS )=0.000 E(NOE )=105.408 | | 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)=-8370.323 E(kin)=5718.018 temperature=325.686 | | Etotal =-14088.342 grad(E)=27.297 E(BOND)=1981.655 E(ANGL)=1548.377 | | E(DIHE)=2875.816 E(IMPR)=312.858 E(VDW )=822.104 E(ELEC)=-21739.185 | | E(HARM)=0.000 E(CDIH)=11.522 E(NCS )=0.000 E(NOE )=98.512 | | 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)=35.656 E(kin)=29.639 temperature=1.688 | | Etotal =38.309 grad(E)=0.106 E(BOND)=33.583 E(ANGL)=20.497 | | E(DIHE)=6.415 E(IMPR)=15.675 E(VDW )=26.482 E(ELEC)=48.745 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=4.331 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8185.429 E(kin)=5735.677 temperature=326.692 | | Etotal =-13921.106 grad(E)=27.529 E(BOND)=1993.157 E(ANGL)=1564.520 | | E(DIHE)=2876.407 E(IMPR)=319.799 E(VDW )=769.745 E(ELEC)=-21551.784 | | E(HARM)=0.000 E(CDIH)=12.394 E(NCS )=0.000 E(NOE )=94.656 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=196.606 E(kin)=37.362 temperature=2.128 | | Etotal =175.351 grad(E)=0.291 E(BOND)=40.311 E(ANGL)=35.744 | | E(DIHE)=8.364 E(IMPR)=21.951 E(VDW )=52.864 E(ELEC)=168.351 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=6.791 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 719616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8348.760 E(kin)=5699.428 temperature=324.627 | | Etotal =-14048.188 grad(E)=27.310 E(BOND)=2019.927 E(ANGL)=1563.714 | | E(DIHE)=2869.396 E(IMPR)=309.440 E(VDW )=787.169 E(ELEC)=-21697.820 | | E(HARM)=0.000 E(CDIH)=8.752 E(NCS )=0.000 E(NOE )=91.234 | | 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)=-8432.001 E(kin)=5699.489 temperature=324.631 | | Etotal =-14131.489 grad(E)=27.198 E(BOND)=1967.397 E(ANGL)=1531.208 | | E(DIHE)=2880.780 E(IMPR)=318.628 E(VDW )=758.123 E(ELEC)=-21698.577 | | E(HARM)=0.000 E(CDIH)=12.725 E(NCS )=0.000 E(NOE )=98.227 | | 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)=37.797 E(kin)=36.593 temperature=2.084 | | Etotal =56.263 grad(E)=0.139 E(BOND)=38.970 E(ANGL)=24.950 | | E(DIHE)=8.232 E(IMPR)=15.479 E(VDW )=51.203 E(ELEC)=44.708 | | E(HARM)=0.000 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=6.753 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8247.072 E(kin)=5726.630 temperature=326.177 | | Etotal =-13973.702 grad(E)=27.446 E(BOND)=1986.717 E(ANGL)=1556.192 | | E(DIHE)=2877.500 E(IMPR)=319.506 E(VDW )=766.840 E(ELEC)=-21588.482 | | E(HARM)=0.000 E(CDIH)=12.477 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 200 steps ----------------------- | E(kin)+E(total)=201.860 E(kin)=40.339 temperature=2.298 | | Etotal =179.308 grad(E)=0.298 E(BOND)=41.507 E(ANGL)=36.358 | | E(DIHE)=8.544 E(IMPR)=20.531 E(VDW )=52.695 E(ELEC)=160.613 | | E(HARM)=0.000 E(CDIH)=2.863 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 velocity [A/ps] : 0.00854 -0.01279 -0.01200 ang. mom. [amu A/ps] :-195001.09300-299117.39416 147722.84382 kin. ener. [Kcal/mol] : 0.13394 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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)=-8555.241 E(kin)=5355.084 temperature=305.014 | | Etotal =-13910.324 grad(E)=27.441 E(BOND)=1987.371 E(ANGL)=1613.229 | | E(DIHE)=2869.396 E(IMPR)=430.344 E(VDW )=787.169 E(ELEC)=-21697.820 | | E(HARM)=0.000 E(CDIH)=8.752 E(NCS )=0.000 E(NOE )=91.234 | | 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 720853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9156.319 E(kin)=5314.215 temperature=302.686 | | Etotal =-14470.533 grad(E)=26.395 E(BOND)=1922.823 E(ANGL)=1438.265 | | E(DIHE)=2886.613 E(IMPR)=299.162 E(VDW )=766.925 E(ELEC)=-21905.519 | | E(HARM)=0.000 E(CDIH)=8.766 E(NCS )=0.000 E(NOE )=112.432 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8922.859 E(kin)=5339.121 temperature=304.105 | | Etotal =-14261.981 grad(E)=27.027 E(BOND)=1917.030 E(ANGL)=1495.833 | | E(DIHE)=2891.774 E(IMPR)=314.064 E(VDW )=737.693 E(ELEC)=-21730.731 | | E(HARM)=0.000 E(CDIH)=12.870 E(NCS )=0.000 E(NOE )=99.487 | | 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 50 steps ----------------------- | E(kin)+E(total)=181.347 E(kin)=44.644 temperature=2.543 | | Etotal =155.758 grad(E)=0.295 E(BOND)=48.750 E(ANGL)=40.871 | | E(DIHE)=11.083 E(IMPR)=26.619 E(VDW )=40.190 E(ELEC)=76.580 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=12.808 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 720856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9327.014 E(kin)=5331.085 temperature=303.647 | | Etotal =-14658.100 grad(E)=26.133 E(BOND)=1865.591 E(ANGL)=1468.462 | | E(DIHE)=2860.811 E(IMPR)=289.057 E(VDW )=793.536 E(ELEC)=-22039.638 | | E(HARM)=0.000 E(CDIH)=7.059 E(NCS )=0.000 E(NOE )=97.022 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9244.286 E(kin)=5289.191 temperature=301.261 | | Etotal =-14533.477 grad(E)=26.649 E(BOND)=1882.722 E(ANGL)=1452.133 | | E(DIHE)=2878.651 E(IMPR)=292.485 E(VDW )=804.653 E(ELEC)=-21956.426 | | E(HARM)=0.000 E(CDIH)=12.059 E(NCS )=0.000 E(NOE )=100.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.344 E(kin)=31.480 temperature=1.793 | | Etotal =51.441 grad(E)=0.229 E(BOND)=39.950 E(ANGL)=28.940 | | E(DIHE)=8.221 E(IMPR)=9.025 E(VDW )=17.526 E(ELEC)=55.612 | | E(HARM)=0.000 E(CDIH)=3.126 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9083.573 E(kin)=5314.156 temperature=302.683 | | Etotal =-14397.729 grad(E)=26.838 E(BOND)=1899.876 E(ANGL)=1473.983 | | E(DIHE)=2885.213 E(IMPR)=303.274 E(VDW )=771.173 E(ELEC)=-21843.579 | | E(HARM)=0.000 E(CDIH)=12.465 E(NCS )=0.000 E(NOE )=99.866 | | 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 100 steps ----------------------- | E(kin)+E(total)=207.771 E(kin)=45.993 temperature=2.620 | | Etotal =178.553 grad(E)=0.325 E(BOND)=47.755 E(ANGL)=41.610 | | E(DIHE)=11.758 E(IMPR)=22.614 E(VDW )=45.630 E(ELEC)=131.199 | | E(HARM)=0.000 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=9.952 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 721337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9374.678 E(kin)=5299.086 temperature=301.825 | | Etotal =-14673.765 grad(E)=26.231 E(BOND)=1893.548 E(ANGL)=1419.376 | | E(DIHE)=2860.579 E(IMPR)=273.591 E(VDW )=930.256 E(ELEC)=-22149.662 | | E(HARM)=0.000 E(CDIH)=11.364 E(NCS )=0.000 E(NOE )=87.184 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9384.523 E(kin)=5271.748 temperature=300.268 | | Etotal =-14656.272 grad(E)=26.471 E(BOND)=1872.178 E(ANGL)=1439.513 | | E(DIHE)=2869.801 E(IMPR)=288.290 E(VDW )=844.666 E(ELEC)=-22076.001 | | E(HARM)=0.000 E(CDIH)=11.292 E(NCS )=0.000 E(NOE )=93.989 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.917 E(kin)=38.246 temperature=2.178 | | Etotal =47.430 grad(E)=0.272 E(BOND)=40.844 E(ANGL)=24.805 | | E(DIHE)=8.379 E(IMPR)=7.218 E(VDW )=31.434 E(ELEC)=37.522 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=7.290 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9183.890 E(kin)=5300.020 temperature=301.878 | | Etotal =-14483.910 grad(E)=26.716 E(BOND)=1890.643 E(ANGL)=1462.493 | | E(DIHE)=2880.075 E(IMPR)=298.279 E(VDW )=795.671 E(ELEC)=-21921.053 | | E(HARM)=0.000 E(CDIH)=12.074 E(NCS )=0.000 E(NOE )=97.907 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=222.064 E(kin)=47.932 temperature=2.730 | | Etotal =191.985 grad(E)=0.353 E(BOND)=47.402 E(ANGL)=40.292 | | E(DIHE)=12.975 E(IMPR)=20.204 E(VDW )=54.016 E(ELEC)=154.755 | | E(HARM)=0.000 E(CDIH)=3.488 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 723182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9401.951 E(kin)=5218.226 temperature=297.219 | | Etotal =-14620.177 grad(E)=26.837 E(BOND)=1967.057 E(ANGL)=1415.117 | | E(DIHE)=2861.447 E(IMPR)=301.868 E(VDW )=813.932 E(ELEC)=-22085.115 | | E(HARM)=0.000 E(CDIH)=10.553 E(NCS )=0.000 E(NOE )=94.964 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9404.165 E(kin)=5270.556 temperature=300.200 | | Etotal =-14674.721 grad(E)=26.442 E(BOND)=1884.489 E(ANGL)=1432.920 | | E(DIHE)=2861.661 E(IMPR)=293.845 E(VDW )=890.100 E(ELEC)=-22142.258 | | E(HARM)=0.000 E(CDIH)=14.684 E(NCS )=0.000 E(NOE )=89.838 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.739 E(kin)=37.142 temperature=2.116 | | Etotal =38.846 grad(E)=0.356 E(BOND)=37.634 E(ANGL)=23.110 | | E(DIHE)=3.000 E(IMPR)=12.518 E(VDW )=36.356 E(ELEC)=48.481 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=6.694 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9238.958 E(kin)=5292.654 temperature=301.458 | | Etotal =-14531.613 grad(E)=26.647 E(BOND)=1889.105 E(ANGL)=1455.100 | | E(DIHE)=2875.472 E(IMPR)=297.171 E(VDW )=819.278 E(ELEC)=-21976.354 | | E(HARM)=0.000 E(CDIH)=12.726 E(NCS )=0.000 E(NOE )=95.890 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=214.762 E(kin)=47.231 temperature=2.690 | | Etotal =186.675 grad(E)=0.373 E(BOND)=45.237 E(ANGL)=38.924 | | E(DIHE)=13.860 E(IMPR)=18.682 E(VDW )=64.735 E(ELEC)=166.506 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=9.590 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 velocity [A/ps] : 0.00647 0.00551 0.01320 ang. mom. [amu A/ps] : 5576.75720 5166.85924 -93844.22409 kin. ener. [Kcal/mol] : 0.08677 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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)=-9748.996 E(kin)=4764.099 temperature=271.353 | | Etotal =-14513.094 grad(E)=27.016 E(BOND)=1934.488 E(ANGL)=1457.721 | | E(DIHE)=2861.447 E(IMPR)=398.916 E(VDW )=813.932 E(ELEC)=-22085.115 | | E(HARM)=0.000 E(CDIH)=10.553 E(NCS )=0.000 E(NOE )=94.964 | | 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 724819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10303.044 E(kin)=4844.638 temperature=275.940 | | Etotal =-15147.683 grad(E)=25.708 E(BOND)=1831.498 E(ANGL)=1352.903 | | E(DIHE)=2880.858 E(IMPR)=283.068 E(VDW )=825.707 E(ELEC)=-22424.529 | | E(HARM)=0.000 E(CDIH)=15.021 E(NCS )=0.000 E(NOE )=87.792 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10070.354 E(kin)=4896.726 temperature=278.907 | | Etotal =-14967.080 grad(E)=26.179 E(BOND)=1829.326 E(ANGL)=1383.099 | | E(DIHE)=2873.297 E(IMPR)=290.291 E(VDW )=808.714 E(ELEC)=-22261.091 | | E(HARM)=0.000 E(CDIH)=14.433 E(NCS )=0.000 E(NOE )=94.852 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.606 E(kin)=49.591 temperature=2.825 | | Etotal =166.610 grad(E)=0.327 E(BOND)=42.897 E(ANGL)=25.889 | | E(DIHE)=5.006 E(IMPR)=22.052 E(VDW )=15.945 E(ELEC)=112.665 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=6.588 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 725736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10375.586 E(kin)=4832.301 temperature=275.238 | | Etotal =-15207.887 grad(E)=25.919 E(BOND)=1846.957 E(ANGL)=1346.409 | | E(DIHE)=2869.656 E(IMPR)=284.837 E(VDW )=963.696 E(ELEC)=-22634.058 | | E(HARM)=0.000 E(CDIH)=16.229 E(NCS )=0.000 E(NOE )=98.388 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10371.409 E(kin)=4837.102 temperature=275.511 | | Etotal =-15208.511 grad(E)=25.812 E(BOND)=1798.147 E(ANGL)=1339.906 | | E(DIHE)=2883.237 E(IMPR)=288.211 E(VDW )=927.392 E(ELEC)=-22546.784 | | E(HARM)=0.000 E(CDIH)=12.462 E(NCS )=0.000 E(NOE )=88.918 | | 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)=27.858 E(kin)=30.602 temperature=1.743 | | Etotal =31.743 grad(E)=0.187 E(BOND)=42.322 E(ANGL)=20.628 | | E(DIHE)=6.028 E(IMPR)=9.885 E(VDW )=49.896 E(ELEC)=67.651 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=3.326 | | E(COUP)=0.000 E(CARB)=0.000 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)=-10220.882 E(kin)=4866.914 temperature=277.209 | | Etotal =-15087.796 grad(E)=25.996 E(BOND)=1813.736 E(ANGL)=1361.503 | | E(DIHE)=2878.267 E(IMPR)=289.251 E(VDW )=868.053 E(ELEC)=-22403.938 | | E(HARM)=0.000 E(CDIH)=13.448 E(NCS )=0.000 E(NOE )=91.885 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=199.755 E(kin)=50.859 temperature=2.897 | | Etotal =170.163 grad(E)=0.323 E(BOND)=45.373 E(ANGL)=31.848 | | E(DIHE)=7.443 E(IMPR)=17.120 E(VDW )=69.950 E(ELEC)=170.412 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=6.003 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 727444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10508.235 E(kin)=4798.011 temperature=273.285 | | Etotal =-15306.246 grad(E)=26.212 E(BOND)=1866.594 E(ANGL)=1357.611 | | E(DIHE)=2883.678 E(IMPR)=275.548 E(VDW )=952.816 E(ELEC)=-22753.283 | | E(HARM)=0.000 E(CDIH)=14.119 E(NCS )=0.000 E(NOE )=96.671 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10482.138 E(kin)=4845.468 temperature=275.988 | | Etotal =-15327.606 grad(E)=25.679 E(BOND)=1790.632 E(ANGL)=1335.926 | | E(DIHE)=2882.341 E(IMPR)=280.383 E(VDW )=953.158 E(ELEC)=-22681.837 | | E(HARM)=0.000 E(CDIH)=14.168 E(NCS )=0.000 E(NOE )=97.624 | | 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 50 steps ----------------------- | E(kin)+E(total)=49.820 E(kin)=37.401 temperature=2.130 | | Etotal =49.331 grad(E)=0.283 E(BOND)=46.627 E(ANGL)=25.226 | | E(DIHE)=7.010 E(IMPR)=6.436 E(VDW )=14.401 E(ELEC)=43.913 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=3.865 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10307.967 E(kin)=4859.765 temperature=276.802 | | Etotal =-15167.733 grad(E)=25.890 E(BOND)=1806.035 E(ANGL)=1352.977 | | E(DIHE)=2879.625 E(IMPR)=286.295 E(VDW )=896.421 E(ELEC)=-22496.571 | | E(HARM)=0.000 E(CDIH)=13.688 E(NCS )=0.000 E(NOE )=93.798 | | 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)=206.389 E(kin)=47.885 temperature=2.727 | | Etotal =181.369 grad(E)=0.345 E(BOND)=47.072 E(ANGL)=32.151 | | E(DIHE)=7.550 E(IMPR)=15.056 E(VDW )=70.290 E(ELEC)=192.781 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=6.027 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 731257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10565.025 E(kin)=4881.667 temperature=278.049 | | Etotal =-15446.692 grad(E)=25.479 E(BOND)=1808.921 E(ANGL)=1330.483 | | E(DIHE)=2876.970 E(IMPR)=261.875 E(VDW )=1040.037 E(ELEC)=-22877.177 | | E(HARM)=0.000 E(CDIH)=13.936 E(NCS )=0.000 E(NOE )=98.262 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10541.694 E(kin)=4835.943 temperature=275.445 | | Etotal =-15377.638 grad(E)=25.598 E(BOND)=1787.527 E(ANGL)=1318.002 | | E(DIHE)=2891.994 E(IMPR)=274.864 E(VDW )=988.058 E(ELEC)=-22747.097 | | E(HARM)=0.000 E(CDIH)=13.091 E(NCS )=0.000 E(NOE )=95.923 | | 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)=15.536 E(kin)=41.515 temperature=2.365 | | Etotal =43.971 grad(E)=0.334 E(BOND)=39.793 E(ANGL)=31.342 | | E(DIHE)=7.206 E(IMPR)=10.581 E(VDW )=38.233 E(ELEC)=54.827 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=4.835 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10366.399 E(kin)=4853.810 temperature=276.463 | | Etotal =-15220.209 grad(E)=25.817 E(BOND)=1801.408 E(ANGL)=1344.233 | | E(DIHE)=2882.717 E(IMPR)=283.437 E(VDW )=919.331 E(ELEC)=-22559.202 | | E(HARM)=0.000 E(CDIH)=13.539 E(NCS )=0.000 E(NOE )=94.329 | | 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 200 steps ----------------------- | E(kin)+E(total)=205.550 E(kin)=47.508 temperature=2.706 | | Etotal =182.799 grad(E)=0.364 E(BOND)=46.064 E(ANGL)=35.358 | | E(DIHE)=9.188 E(IMPR)=14.916 E(VDW )=75.136 E(ELEC)=200.980 | | E(HARM)=0.000 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=5.825 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 velocity [A/ps] : -0.00828 0.03424 -0.00957 ang. mom. [amu A/ps] :-206175.52117 -94020.78380 132835.10415 kin. ener. [Kcal/mol] : 0.46903 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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)=-10958.228 E(kin)=4392.767 temperature=250.203 | | Etotal =-15350.995 grad(E)=25.862 E(BOND)=1782.028 E(ANGL)=1370.908 | | E(DIHE)=2876.970 E(IMPR)=344.040 E(VDW )=1040.037 E(ELEC)=-22877.177 | | E(HARM)=0.000 E(CDIH)=13.936 E(NCS )=0.000 E(NOE )=98.262 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 734488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11375.810 E(kin)=4360.908 temperature=248.388 | | Etotal =-15736.718 grad(E)=25.249 E(BOND)=1796.821 E(ANGL)=1238.962 | | E(DIHE)=2868.666 E(IMPR)=268.829 E(VDW )=1015.052 E(ELEC)=-23046.504 | | E(HARM)=0.000 E(CDIH)=13.354 E(NCS )=0.000 E(NOE )=108.102 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11232.489 E(kin)=4439.523 temperature=252.866 | | Etotal =-15672.012 grad(E)=25.182 E(BOND)=1736.309 E(ANGL)=1251.725 | | E(DIHE)=2883.098 E(IMPR)=271.696 E(VDW )=989.738 E(ELEC)=-22919.060 | | E(HARM)=0.000 E(CDIH)=12.984 E(NCS )=0.000 E(NOE )=101.498 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.837 E(kin)=39.942 temperature=2.275 | | Etotal =117.496 grad(E)=0.228 E(BOND)=52.836 E(ANGL)=29.547 | | E(DIHE)=7.701 E(IMPR)=12.287 E(VDW )=52.690 E(ELEC)=48.672 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=3.846 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11535.228 E(kin)=4335.306 temperature=246.930 | | Etotal =-15870.534 grad(E)=24.851 E(BOND)=1777.575 E(ANGL)=1232.180 | | E(DIHE)=2864.600 E(IMPR)=267.411 E(VDW )=1109.729 E(ELEC)=-23228.102 | | E(HARM)=0.000 E(CDIH)=15.246 E(NCS )=0.000 E(NOE )=90.827 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11479.123 E(kin)=4407.998 temperature=251.070 | | Etotal =-15887.121 grad(E)=24.834 E(BOND)=1705.906 E(ANGL)=1232.421 | | E(DIHE)=2873.021 E(IMPR)=273.121 E(VDW )=1072.324 E(ELEC)=-23153.857 | | E(HARM)=0.000 E(CDIH)=13.261 E(NCS )=0.000 E(NOE )=96.683 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.018 E(kin)=25.560 temperature=1.456 | | Etotal =45.443 grad(E)=0.170 E(BOND)=47.561 E(ANGL)=15.659 | | E(DIHE)=6.743 E(IMPR)=8.120 E(VDW )=29.016 E(ELEC)=65.324 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=5.279 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11355.806 E(kin)=4423.761 temperature=251.968 | | Etotal =-15779.566 grad(E)=25.008 E(BOND)=1721.107 E(ANGL)=1242.073 | | E(DIHE)=2878.060 E(IMPR)=272.408 E(VDW )=1031.031 E(ELEC)=-23036.459 | | E(HARM)=0.000 E(CDIH)=13.123 E(NCS )=0.000 E(NOE )=99.090 | | 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 100 steps ----------------------- | E(kin)+E(total)=162.719 E(kin)=37.051 temperature=2.110 | | Etotal =139.654 grad(E)=0.266 E(BOND)=52.516 E(ANGL)=25.540 | | E(DIHE)=8.819 E(IMPR)=10.438 E(VDW )=59.281 E(ELEC)=130.769 | | E(HARM)=0.000 E(CDIH)=3.064 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 | ------------------------------------------------------------------------------- NBONDS: found 736433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11569.535 E(kin)=4388.925 temperature=249.984 | | Etotal =-15958.460 grad(E)=24.737 E(BOND)=1784.727 E(ANGL)=1248.890 | | E(DIHE)=2855.589 E(IMPR)=259.444 E(VDW )=1105.093 E(ELEC)=-23320.283 | | E(HARM)=0.000 E(CDIH)=9.209 E(NCS )=0.000 E(NOE )=98.870 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11555.324 E(kin)=4394.850 temperature=250.321 | | Etotal =-15950.174 grad(E)=24.704 E(BOND)=1697.530 E(ANGL)=1233.147 | | E(DIHE)=2867.178 E(IMPR)=267.121 E(VDW )=1085.144 E(ELEC)=-23203.139 | | E(HARM)=0.000 E(CDIH)=10.787 E(NCS )=0.000 E(NOE )=92.056 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.171 E(kin)=24.433 temperature=1.392 | | Etotal =26.012 grad(E)=0.156 E(BOND)=46.647 E(ANGL)=20.169 | | E(DIHE)=5.627 E(IMPR)=12.481 E(VDW )=16.258 E(ELEC)=46.531 | | E(HARM)=0.000 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=4.483 | | E(COUP)=0.000 E(CARB)=0.000 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)=-11422.312 E(kin)=4414.124 temperature=251.419 | | Etotal =-15836.436 grad(E)=24.907 E(BOND)=1713.248 E(ANGL)=1239.098 | | E(DIHE)=2874.433 E(IMPR)=270.646 E(VDW )=1049.069 E(ELEC)=-23092.019 | | E(HARM)=0.000 E(CDIH)=12.344 E(NCS )=0.000 E(NOE )=96.746 | | 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 150 steps ----------------------- | E(kin)+E(total)=163.017 E(kin)=36.055 temperature=2.054 | | Etotal =140.342 grad(E)=0.275 E(BOND)=51.841 E(ANGL)=24.252 | | E(DIHE)=9.419 E(IMPR)=11.436 E(VDW )=55.512 E(ELEC)=135.262 | | E(HARM)=0.000 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=5.981 | | 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 738557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11608.507 E(kin)=4393.389 temperature=250.238 | | Etotal =-16001.896 grad(E)=24.293 E(BOND)=1744.267 E(ANGL)=1221.371 | | E(DIHE)=2865.538 E(IMPR)=268.623 E(VDW )=1186.286 E(ELEC)=-23383.144 | | E(HARM)=0.000 E(CDIH)=7.674 E(NCS )=0.000 E(NOE )=87.490 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11606.291 E(kin)=4393.253 temperature=250.230 | | Etotal =-15999.544 grad(E)=24.619 E(BOND)=1697.114 E(ANGL)=1227.710 | | E(DIHE)=2862.197 E(IMPR)=264.792 E(VDW )=1151.020 E(ELEC)=-23308.791 | | E(HARM)=0.000 E(CDIH)=11.750 E(NCS )=0.000 E(NOE )=94.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.530 E(kin)=33.368 temperature=1.901 | | Etotal =36.101 grad(E)=0.301 E(BOND)=43.986 E(ANGL)=16.813 | | E(DIHE)=5.907 E(IMPR)=9.057 E(VDW )=33.268 E(ELEC)=46.875 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=5.497 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11468.307 E(kin)=4408.906 temperature=251.122 | | Etotal =-15877.213 grad(E)=24.835 E(BOND)=1709.215 E(ANGL)=1236.251 | | E(DIHE)=2871.374 E(IMPR)=269.182 E(VDW )=1074.557 E(ELEC)=-23146.212 | | E(HARM)=0.000 E(CDIH)=12.196 E(NCS )=0.000 E(NOE )=96.225 | | 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 200 steps ----------------------- | E(kin)+E(total)=162.397 E(kin)=36.537 temperature=2.081 | | Etotal =141.725 grad(E)=0.308 E(BOND)=50.479 E(ANGL)=23.154 | | E(DIHE)=10.165 E(IMPR)=11.181 E(VDW )=67.356 E(ELEC)=151.927 | | E(HARM)=0.000 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=5.933 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 velocity [A/ps] : 0.01900 0.00608 -0.00620 ang. mom. [amu A/ps] :-127624.27106 -72084.41989 196006.48264 kin. ener. [Kcal/mol] : 0.15355 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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)=-11839.014 E(kin)=4060.129 temperature=231.256 | | Etotal =-15899.143 grad(E)=24.864 E(BOND)=1720.485 E(ANGL)=1261.772 | | E(DIHE)=2865.538 E(IMPR)=354.758 E(VDW )=1186.286 E(ELEC)=-23383.144 | | E(HARM)=0.000 E(CDIH)=7.674 E(NCS )=0.000 E(NOE )=87.490 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 740482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12516.948 E(kin)=3970.752 temperature=226.166 | | Etotal =-16487.700 grad(E)=23.712 E(BOND)=1677.984 E(ANGL)=1098.713 | | E(DIHE)=2857.770 E(IMPR)=252.116 E(VDW )=1070.965 E(ELEC)=-23544.245 | | E(HARM)=0.000 E(CDIH)=9.135 E(NCS )=0.000 E(NOE )=89.863 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12281.159 E(kin)=4031.544 temperature=229.628 | | Etotal =-16312.704 grad(E)=23.953 E(BOND)=1640.597 E(ANGL)=1142.014 | | E(DIHE)=2865.372 E(IMPR)=267.104 E(VDW )=1119.646 E(ELEC)=-23453.045 | | E(HARM)=0.000 E(CDIH)=11.034 E(NCS )=0.000 E(NOE )=94.573 | | 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 50 steps ----------------------- | E(kin)+E(total)=197.714 E(kin)=48.805 temperature=2.780 | | Etotal =155.881 grad(E)=0.340 E(BOND)=47.020 E(ANGL)=34.177 | | E(DIHE)=6.516 E(IMPR)=17.086 E(VDW )=42.932 E(ELEC)=61.626 | | E(HARM)=0.000 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=5.263 | | 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 740600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12569.087 E(kin)=3989.445 temperature=227.230 | | Etotal =-16558.532 grad(E)=23.293 E(BOND)=1615.880 E(ANGL)=1067.915 | | E(DIHE)=2881.092 E(IMPR)=249.457 E(VDW )=1204.117 E(ELEC)=-23687.711 | | E(HARM)=0.000 E(CDIH)=9.706 E(NCS )=0.000 E(NOE )=101.013 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12543.494 E(kin)=3956.359 temperature=225.346 | | Etotal =-16499.853 grad(E)=23.563 E(BOND)=1613.836 E(ANGL)=1094.563 | | E(DIHE)=2865.202 E(IMPR)=255.558 E(VDW )=1165.011 E(ELEC)=-23594.585 | | E(HARM)=0.000 E(CDIH)=10.089 E(NCS )=0.000 E(NOE )=90.474 | | 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)=8.114 E(kin)=19.846 temperature=1.130 | | Etotal =21.545 grad(E)=0.150 E(BOND)=43.321 E(ANGL)=25.171 | | E(DIHE)=7.447 E(IMPR)=11.374 E(VDW )=54.683 E(ELEC)=50.071 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=4.840 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12412.327 E(kin)=3993.952 temperature=227.487 | | Etotal =-16406.278 grad(E)=23.758 E(BOND)=1627.217 E(ANGL)=1118.289 | | E(DIHE)=2865.287 E(IMPR)=261.331 E(VDW )=1142.329 E(ELEC)=-23523.815 | | E(HARM)=0.000 E(CDIH)=10.561 E(NCS )=0.000 E(NOE )=92.524 | | 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 100 steps ----------------------- | E(kin)+E(total)=191.789 E(kin)=52.926 temperature=3.015 | | Etotal =145.388 grad(E)=0.327 E(BOND)=47.147 E(ANGL)=38.259 | | E(DIHE)=6.998 E(IMPR)=15.620 E(VDW )=54.140 E(ELEC)=90.338 | | E(HARM)=0.000 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=5.456 | | 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 742134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12674.504 E(kin)=3936.573 temperature=224.219 | | Etotal =-16611.077 grad(E)=23.735 E(BOND)=1664.151 E(ANGL)=1090.038 | | E(DIHE)=2868.113 E(IMPR)=245.988 E(VDW )=1128.757 E(ELEC)=-23720.494 | | E(HARM)=0.000 E(CDIH)=14.886 E(NCS )=0.000 E(NOE )=97.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12634.459 E(kin)=3963.057 temperature=225.727 | | Etotal =-16597.516 grad(E)=23.457 E(BOND)=1608.491 E(ANGL)=1078.812 | | E(DIHE)=2867.137 E(IMPR)=249.615 E(VDW )=1157.016 E(ELEC)=-23667.541 | | E(HARM)=0.000 E(CDIH)=11.823 E(NCS )=0.000 E(NOE )=97.129 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.104 E(kin)=23.202 temperature=1.322 | | Etotal =32.959 grad(E)=0.121 E(BOND)=43.265 E(ANGL)=18.045 | | E(DIHE)=7.227 E(IMPR)=8.794 E(VDW )=18.718 E(ELEC)=35.035 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=4.387 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12486.371 E(kin)=3983.653 temperature=226.900 | | Etotal =-16470.024 grad(E)=23.657 E(BOND)=1620.975 E(ANGL)=1105.130 | | E(DIHE)=2865.904 E(IMPR)=257.426 E(VDW )=1147.224 E(ELEC)=-23571.724 | | E(HARM)=0.000 E(CDIH)=10.982 E(NCS )=0.000 E(NOE )=94.059 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=189.234 E(kin)=47.529 temperature=2.707 | | Etotal =150.270 grad(E)=0.311 E(BOND)=46.731 E(ANGL)=37.824 | | E(DIHE)=7.129 E(IMPR)=14.797 E(VDW )=46.031 E(ELEC)=102.177 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=5.565 | | 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 743508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12614.777 E(kin)=3967.409 temperature=225.975 | | Etotal =-16582.185 grad(E)=23.419 E(BOND)=1660.473 E(ANGL)=1072.092 | | E(DIHE)=2878.759 E(IMPR)=247.490 E(VDW )=1151.555 E(ELEC)=-23698.918 | | E(HARM)=0.000 E(CDIH)=11.733 E(NCS )=0.000 E(NOE )=94.631 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12654.864 E(kin)=3943.264 temperature=224.600 | | Etotal =-16598.128 grad(E)=23.440 E(BOND)=1612.140 E(ANGL)=1073.253 | | E(DIHE)=2881.384 E(IMPR)=253.357 E(VDW )=1136.669 E(ELEC)=-23662.637 | | E(HARM)=0.000 E(CDIH)=11.332 E(NCS )=0.000 E(NOE )=96.373 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.740 E(kin)=22.618 temperature=1.288 | | Etotal =32.222 grad(E)=0.135 E(BOND)=40.316 E(ANGL)=15.325 | | E(DIHE)=4.838 E(IMPR)=8.003 E(VDW )=10.406 E(ELEC)=34.575 | | E(HARM)=0.000 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=4.398 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12528.494 E(kin)=3973.556 temperature=226.325 | | Etotal =-16502.050 grad(E)=23.603 E(BOND)=1618.766 E(ANGL)=1097.161 | | E(DIHE)=2869.774 E(IMPR)=256.409 E(VDW )=1144.585 E(ELEC)=-23594.452 | | E(HARM)=0.000 E(CDIH)=11.070 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 200 steps ----------------------- | E(kin)+E(total)=179.749 E(kin)=46.130 temperature=2.627 | | Etotal =142.381 grad(E)=0.293 E(BOND)=45.374 E(ANGL)=36.363 | | E(DIHE)=9.429 E(IMPR)=13.540 E(VDW )=40.461 E(ELEC)=98.381 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=5.392 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 velocity [A/ps] : 0.01074 -0.02229 -0.00357 ang. mom. [amu A/ps] : 188153.81593 -24638.91110 15533.63390 kin. ener. [Kcal/mol] : 0.21998 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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)=-13097.775 E(kin)=3453.821 temperature=196.722 | | Etotal =-16551.596 grad(E)=23.552 E(BOND)=1637.559 E(ANGL)=1106.959 | | E(DIHE)=2878.759 E(IMPR)=266.126 E(VDW )=1151.555 E(ELEC)=-23698.918 | | E(HARM)=0.000 E(CDIH)=11.733 E(NCS )=0.000 E(NOE )=94.631 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13542.467 E(kin)=3542.926 temperature=201.798 | | Etotal =-17085.392 grad(E)=22.353 E(BOND)=1536.124 E(ANGL)=1016.362 | | E(DIHE)=2858.352 E(IMPR)=217.038 E(VDW )=1281.972 E(ELEC)=-24104.060 | | E(HARM)=0.000 E(CDIH)=11.499 E(NCS )=0.000 E(NOE )=97.321 | | 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)=-13361.418 E(kin)=3566.846 temperature=203.160 | | Etotal =-16928.264 grad(E)=22.602 E(BOND)=1529.162 E(ANGL)=1012.007 | | E(DIHE)=2875.777 E(IMPR)=225.950 E(VDW )=1215.384 E(ELEC)=-23891.246 | | E(HARM)=0.000 E(CDIH)=11.218 E(NCS )=0.000 E(NOE )=93.482 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.176 E(kin)=32.014 temperature=1.823 | | Etotal =134.544 grad(E)=0.243 E(BOND)=38.898 E(ANGL)=25.971 | | E(DIHE)=8.682 E(IMPR)=7.502 E(VDW )=46.736 E(ELEC)=141.892 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=4.001 | | 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 747706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13667.048 E(kin)=3526.958 temperature=200.888 | | Etotal =-17194.006 grad(E)=22.177 E(BOND)=1542.714 E(ANGL)=976.950 | | E(DIHE)=2859.190 E(IMPR)=205.819 E(VDW )=1333.075 E(ELEC)=-24213.893 | | E(HARM)=0.000 E(CDIH)=10.987 E(NCS )=0.000 E(NOE )=91.152 | | 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)=-13635.994 E(kin)=3525.859 temperature=200.825 | | Etotal =-17161.852 grad(E)=22.241 E(BOND)=1504.247 E(ANGL)=986.437 | | E(DIHE)=2865.909 E(IMPR)=214.504 E(VDW )=1287.305 E(ELEC)=-24125.674 | | E(HARM)=0.000 E(CDIH)=10.687 E(NCS )=0.000 E(NOE )=94.732 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.727 E(kin)=21.091 temperature=1.201 | | Etotal =24.116 grad(E)=0.146 E(BOND)=41.635 E(ANGL)=17.569 | | E(DIHE)=6.764 E(IMPR)=5.874 E(VDW )=16.330 E(ELEC)=46.507 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=3.532 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13498.706 E(kin)=3546.352 temperature=201.993 | | Etotal =-17045.058 grad(E)=22.422 E(BOND)=1516.705 E(ANGL)=999.222 | | E(DIHE)=2870.843 E(IMPR)=220.227 E(VDW )=1251.345 E(ELEC)=-24008.460 | | E(HARM)=0.000 E(CDIH)=10.953 E(NCS )=0.000 E(NOE )=94.107 | | 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 100 steps ----------------------- | E(kin)+E(total)=175.100 E(kin)=33.983 temperature=1.936 | | Etotal =151.600 grad(E)=0.269 E(BOND)=42.172 E(ANGL)=25.594 | | E(DIHE)=9.215 E(IMPR)=8.840 E(VDW )=50.186 E(ELEC)=157.757 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=3.825 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13703.611 E(kin)=3508.675 temperature=199.847 | | Etotal =-17212.286 grad(E)=21.954 E(BOND)=1512.301 E(ANGL)=979.420 | | E(DIHE)=2852.681 E(IMPR)=217.561 E(VDW )=1382.899 E(ELEC)=-24260.044 | | E(HARM)=0.000 E(CDIH)=7.467 E(NCS )=0.000 E(NOE )=95.429 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13708.364 E(kin)=3515.291 temperature=200.224 | | Etotal =-17223.655 grad(E)=22.129 E(BOND)=1496.762 E(ANGL)=984.291 | | E(DIHE)=2859.841 E(IMPR)=213.731 E(VDW )=1335.765 E(ELEC)=-24217.278 | | E(HARM)=0.000 E(CDIH)=9.482 E(NCS )=0.000 E(NOE )=93.751 | | 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)=15.333 E(kin)=21.684 temperature=1.235 | | Etotal =21.774 grad(E)=0.218 E(BOND)=40.943 E(ANGL)=15.397 | | E(DIHE)=4.251 E(IMPR)=7.561 E(VDW )=20.266 E(ELEC)=37.081 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=4.430 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13568.592 E(kin)=3535.999 temperature=201.403 | | Etotal =-17104.591 grad(E)=22.324 E(BOND)=1510.057 E(ANGL)=994.245 | | E(DIHE)=2867.176 E(IMPR)=218.062 E(VDW )=1279.485 E(ELEC)=-24078.066 | | E(HARM)=0.000 E(CDIH)=10.462 E(NCS )=0.000 E(NOE )=93.988 | | 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 150 steps ----------------------- | E(kin)+E(total)=174.030 E(kin)=33.779 temperature=1.924 | | Etotal =150.226 grad(E)=0.288 E(BOND)=42.811 E(ANGL)=23.775 | | E(DIHE)=9.462 E(IMPR)=8.974 E(VDW )=58.307 E(ELEC)=163.523 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=4.041 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13705.683 E(kin)=3492.568 temperature=198.929 | | Etotal =-17198.251 grad(E)=22.206 E(BOND)=1530.702 E(ANGL)=1010.431 | | E(DIHE)=2851.317 E(IMPR)=210.975 E(VDW )=1304.177 E(ELEC)=-24204.867 | | E(HARM)=0.000 E(CDIH)=10.019 E(NCS )=0.000 E(NOE )=88.995 | | 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)=-13701.988 E(kin)=3511.976 temperature=200.035 | | Etotal =-17213.964 grad(E)=22.137 E(BOND)=1497.473 E(ANGL)=995.647 | | E(DIHE)=2851.158 E(IMPR)=214.137 E(VDW )=1324.065 E(ELEC)=-24198.188 | | E(HARM)=0.000 E(CDIH)=9.835 E(NCS )=0.000 E(NOE )=91.908 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.461 E(kin)=18.976 temperature=1.081 | | Etotal =21.283 grad(E)=0.146 E(BOND)=40.484 E(ANGL)=14.603 | | E(DIHE)=5.173 E(IMPR)=8.858 E(VDW )=47.449 E(ELEC)=49.803 | | E(HARM)=0.000 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=3.950 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13601.941 E(kin)=3529.993 temperature=201.061 | | Etotal =-17131.934 grad(E)=22.277 E(BOND)=1506.911 E(ANGL)=994.596 | | E(DIHE)=2863.171 E(IMPR)=217.081 E(VDW )=1290.630 E(ELEC)=-24108.096 | | E(HARM)=0.000 E(CDIH)=10.305 E(NCS )=0.000 E(NOE )=93.468 | | 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 200 steps ----------------------- | E(kin)+E(total)=161.524 E(kin)=32.466 temperature=1.849 | | Etotal =138.860 grad(E)=0.272 E(BOND)=42.592 E(ANGL)=21.855 | | E(DIHE)=11.043 E(IMPR)=9.105 E(VDW )=59.036 E(ELEC)=152.907 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=4.118 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 velocity [A/ps] : -0.00267 -0.02330 -0.00490 ang. mom. [amu A/ps] :-111956.12080 -42589.53680 -65260.52939 kin. ener. [Kcal/mol] : 0.20193 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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)=-14119.895 E(kin)=3054.364 temperature=173.970 | | Etotal =-17174.259 grad(E)=22.274 E(BOND)=1510.115 E(ANGL)=1045.460 | | E(DIHE)=2851.317 E(IMPR)=220.524 E(VDW )=1304.177 E(ELEC)=-24204.867 | | E(HARM)=0.000 E(CDIH)=10.019 E(NCS )=0.000 E(NOE )=88.995 | | 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 751398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14568.050 E(kin)=3095.180 temperature=176.295 | | Etotal =-17663.230 grad(E)=21.225 E(BOND)=1414.703 E(ANGL)=940.395 | | E(DIHE)=2834.229 E(IMPR)=201.737 E(VDW )=1366.763 E(ELEC)=-24528.625 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=101.733 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14384.228 E(kin)=3127.858 temperature=178.156 | | Etotal =-17512.086 grad(E)=21.455 E(BOND)=1432.171 E(ANGL)=939.435 | | E(DIHE)=2853.620 E(IMPR)=203.006 E(VDW )=1297.526 E(ELEC)=-24339.953 | | E(HARM)=0.000 E(CDIH)=8.065 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)=152.011 E(kin)=33.348 temperature=1.899 | | Etotal =137.624 grad(E)=0.288 E(BOND)=35.927 E(ANGL)=31.019 | | E(DIHE)=7.777 E(IMPR)=9.286 E(VDW )=35.647 E(ELEC)=105.543 | | E(HARM)=0.000 E(CDIH)=1.334 E(NCS )=0.000 E(NOE )=5.048 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14703.418 E(kin)=3079.542 temperature=175.404 | | Etotal =-17782.960 grad(E)=20.899 E(BOND)=1422.126 E(ANGL)=900.931 | | E(DIHE)=2859.275 E(IMPR)=190.158 E(VDW )=1360.174 E(ELEC)=-24620.225 | | E(HARM)=0.000 E(CDIH)=9.312 E(NCS )=0.000 E(NOE )=95.287 | | 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)=-14655.978 E(kin)=3088.778 temperature=175.930 | | Etotal =-17744.756 grad(E)=20.982 E(BOND)=1413.182 E(ANGL)=901.650 | | E(DIHE)=2852.946 E(IMPR)=198.949 E(VDW )=1359.963 E(ELEC)=-24573.056 | | E(HARM)=0.000 E(CDIH)=9.221 E(NCS )=0.000 E(NOE )=92.388 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.913 E(kin)=25.906 temperature=1.476 | | Etotal =30.907 grad(E)=0.235 E(BOND)=29.657 E(ANGL)=12.967 | | E(DIHE)=6.724 E(IMPR)=7.328 E(VDW )=22.660 E(ELEC)=42.916 | | E(HARM)=0.000 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=3.911 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14520.103 E(kin)=3108.318 temperature=177.043 | | Etotal =-17628.421 grad(E)=21.218 E(BOND)=1422.676 E(ANGL)=920.543 | | E(DIHE)=2853.283 E(IMPR)=200.978 E(VDW )=1328.744 E(ELEC)=-24456.504 | | E(HARM)=0.000 E(CDIH)=8.643 E(NCS )=0.000 E(NOE )=93.216 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.623 E(kin)=35.685 temperature=2.033 | | Etotal =153.237 grad(E)=0.353 E(BOND)=34.283 E(ANGL)=30.366 | | E(DIHE)=7.277 E(IMPR)=8.607 E(VDW )=43.205 E(ELEC)=141.685 | | E(HARM)=0.000 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=4.591 | | 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 750820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14739.127 E(kin)=3094.883 temperature=176.278 | | Etotal =-17834.010 grad(E)=20.569 E(BOND)=1438.335 E(ANGL)=872.657 | | E(DIHE)=2850.781 E(IMPR)=209.990 E(VDW )=1379.922 E(ELEC)=-24690.313 | | E(HARM)=0.000 E(CDIH)=7.877 E(NCS )=0.000 E(NOE )=96.741 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14729.489 E(kin)=3076.750 temperature=175.245 | | Etotal =-17806.239 grad(E)=20.866 E(BOND)=1399.341 E(ANGL)=896.511 | | E(DIHE)=2851.289 E(IMPR)=198.797 E(VDW )=1350.583 E(ELEC)=-24603.087 | | E(HARM)=0.000 E(CDIH)=9.440 E(NCS )=0.000 E(NOE )=90.886 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.125 E(kin)=21.268 temperature=1.211 | | Etotal =22.554 grad(E)=0.170 E(BOND)=27.869 E(ANGL)=15.672 | | E(DIHE)=4.534 E(IMPR)=6.750 E(VDW )=37.679 E(ELEC)=40.787 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=3.044 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14589.898 E(kin)=3097.795 temperature=176.444 | | Etotal =-17687.694 grad(E)=21.101 E(BOND)=1414.898 E(ANGL)=912.532 | | E(DIHE)=2852.618 E(IMPR)=200.251 E(VDW )=1336.024 E(ELEC)=-24505.365 | | E(HARM)=0.000 E(CDIH)=8.909 E(NCS )=0.000 E(NOE )=92.439 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.577 E(kin)=34.945 temperature=1.990 | | Etotal =151.164 grad(E)=0.347 E(BOND)=34.109 E(ANGL)=28.722 | | E(DIHE)=6.561 E(IMPR)=8.101 E(VDW )=42.704 E(ELEC)=136.794 | | E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=4.283 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14721.412 E(kin)=3056.293 temperature=174.080 | | Etotal =-17777.705 grad(E)=20.831 E(BOND)=1453.829 E(ANGL)=915.139 | | E(DIHE)=2859.485 E(IMPR)=205.342 E(VDW )=1334.257 E(ELEC)=-24648.796 | | E(HARM)=0.000 E(CDIH)=13.908 E(NCS )=0.000 E(NOE )=89.131 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14718.320 E(kin)=3069.625 temperature=174.839 | | Etotal =-17787.945 grad(E)=20.870 E(BOND)=1399.465 E(ANGL)=897.780 | | E(DIHE)=2857.140 E(IMPR)=205.228 E(VDW )=1360.442 E(ELEC)=-24613.799 | | E(HARM)=0.000 E(CDIH)=11.797 E(NCS )=0.000 E(NOE )=94.001 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.318 E(kin)=19.833 temperature=1.130 | | Etotal =20.152 grad(E)=0.212 E(BOND)=32.437 E(ANGL)=16.677 | | E(DIHE)=3.328 E(IMPR)=6.814 E(VDW )=12.321 E(ELEC)=27.286 | | E(HARM)=0.000 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=4.580 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14622.004 E(kin)=3090.753 temperature=176.043 | | Etotal =-17712.756 grad(E)=21.043 E(BOND)=1411.040 E(ANGL)=908.844 | | E(DIHE)=2853.749 E(IMPR)=201.495 E(VDW )=1342.129 E(ELEC)=-24532.474 | | E(HARM)=0.000 E(CDIH)=9.631 E(NCS )=0.000 E(NOE )=92.830 | | 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 200 steps ----------------------- | E(kin)+E(total)=160.346 E(kin)=34.103 temperature=1.942 | | Etotal =138.289 grad(E)=0.334 E(BOND)=34.355 E(ANGL)=27.001 | | E(DIHE)=6.236 E(IMPR)=8.092 E(VDW )=38.955 E(ELEC)=128.160 | | E(HARM)=0.000 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=4.412 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 velocity [A/ps] : 0.02261 -0.00562 -0.02587 ang. mom. [amu A/ps] : -45528.96903-108257.27353 6259.42740 kin. ener. [Kcal/mol] : 0.42663 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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)=-15069.088 E(kin)=2676.872 temperature=152.469 | | Etotal =-17745.960 grad(E)=20.996 E(BOND)=1443.060 E(ANGL)=947.719 | | E(DIHE)=2859.485 E(IMPR)=215.276 E(VDW )=1334.257 E(ELEC)=-24648.796 | | E(HARM)=0.000 E(CDIH)=13.908 E(NCS )=0.000 E(NOE )=89.131 | | 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 752812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15605.472 E(kin)=2672.802 temperature=152.237 | | Etotal =-18278.274 grad(E)=19.287 E(BOND)=1320.410 E(ANGL)=795.445 | | E(DIHE)=2847.030 E(IMPR)=189.870 E(VDW )=1407.389 E(ELEC)=-24938.266 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=96.021 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15404.014 E(kin)=2698.092 temperature=153.678 | | Etotal =-18102.106 grad(E)=19.877 E(BOND)=1331.371 E(ANGL)=839.645 | | E(DIHE)=2851.289 E(IMPR)=189.798 E(VDW )=1335.426 E(ELEC)=-24748.298 | | E(HARM)=0.000 E(CDIH)=10.060 E(NCS )=0.000 E(NOE )=88.603 | | 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)=161.299 E(kin)=34.191 temperature=1.947 | | Etotal =134.656 grad(E)=0.331 E(BOND)=33.345 E(ANGL)=31.079 | | E(DIHE)=4.823 E(IMPR)=7.827 E(VDW )=22.200 E(ELEC)=99.459 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=5.037 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15710.033 E(kin)=2628.600 temperature=149.720 | | Etotal =-18338.633 grad(E)=19.643 E(BOND)=1332.737 E(ANGL)=818.854 | | E(DIHE)=2845.084 E(IMPR)=165.949 E(VDW )=1491.939 E(ELEC)=-25092.820 | | E(HARM)=0.000 E(CDIH)=13.085 E(NCS )=0.000 E(NOE )=86.538 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15663.905 E(kin)=2646.357 temperature=150.731 | | Etotal =-18310.262 grad(E)=19.419 E(BOND)=1307.960 E(ANGL)=812.634 | | E(DIHE)=2852.587 E(IMPR)=178.851 E(VDW )=1438.104 E(ELEC)=-24995.681 | | E(HARM)=0.000 E(CDIH)=7.510 E(NCS )=0.000 E(NOE )=87.774 | | 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)=24.804 E(kin)=14.981 temperature=0.853 | | Etotal =26.755 grad(E)=0.151 E(BOND)=31.394 E(ANGL)=17.772 | | E(DIHE)=5.011 E(IMPR)=9.521 E(VDW )=19.988 E(ELEC)=49.235 | | E(HARM)=0.000 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=3.437 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15533.959 E(kin)=2672.225 temperature=152.204 | | Etotal =-18206.184 grad(E)=19.648 E(BOND)=1319.665 E(ANGL)=826.139 | | E(DIHE)=2851.938 E(IMPR)=184.324 E(VDW )=1386.765 E(ELEC)=-24871.989 | | E(HARM)=0.000 E(CDIH)=8.785 E(NCS )=0.000 E(NOE )=88.189 | | E(COUP)=0.000 E(CARB)=0.000 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)=173.788 E(kin)=36.957 temperature=2.105 | | Etotal =142.324 grad(E)=0.344 E(BOND)=34.435 E(ANGL)=28.693 | | E(DIHE)=4.961 E(IMPR)=10.292 E(VDW )=55.515 E(ELEC)=146.485 | | E(HARM)=0.000 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=4.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15774.898 E(kin)=2632.844 temperature=149.961 | | Etotal =-18407.742 grad(E)=19.290 E(BOND)=1311.349 E(ANGL)=790.627 | | E(DIHE)=2840.945 E(IMPR)=173.805 E(VDW )=1493.022 E(ELEC)=-25119.617 | | E(HARM)=0.000 E(CDIH)=6.250 E(NCS )=0.000 E(NOE )=95.877 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15748.166 E(kin)=2641.225 temperature=150.439 | | Etotal =-18389.391 grad(E)=19.254 E(BOND)=1301.384 E(ANGL)=802.893 | | E(DIHE)=2842.206 E(IMPR)=176.372 E(VDW )=1494.958 E(ELEC)=-25106.241 | | E(HARM)=0.000 E(CDIH)=8.202 E(NCS )=0.000 E(NOE )=90.836 | | 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)=18.370 E(kin)=13.958 temperature=0.795 | | Etotal =21.368 grad(E)=0.135 E(BOND)=28.741 E(ANGL)=12.730 | | E(DIHE)=5.091 E(IMPR)=5.455 E(VDW )=11.039 E(ELEC)=30.353 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=3.564 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15605.361 E(kin)=2661.892 temperature=151.616 | | Etotal =-18267.253 grad(E)=19.517 E(BOND)=1313.571 E(ANGL)=818.390 | | E(DIHE)=2848.694 E(IMPR)=181.673 E(VDW )=1422.829 E(ELEC)=-24950.073 | | E(HARM)=0.000 E(CDIH)=8.591 E(NCS )=0.000 E(NOE )=89.071 | | 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 150 steps ----------------------- | E(kin)+E(total)=174.481 E(kin)=34.483 temperature=1.964 | | Etotal =145.310 grad(E)=0.346 E(BOND)=33.766 E(ANGL)=26.888 | | E(DIHE)=6.789 E(IMPR)=9.725 E(VDW )=68.531 E(ELEC)=163.727 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=4.278 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15751.023 E(kin)=2626.880 temperature=149.622 | | Etotal =-18377.902 grad(E)=19.291 E(BOND)=1321.246 E(ANGL)=841.465 | | E(DIHE)=2846.227 E(IMPR)=172.486 E(VDW )=1465.078 E(ELEC)=-25113.816 | | E(HARM)=0.000 E(CDIH)=7.323 E(NCS )=0.000 E(NOE )=82.089 | | 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)=-15768.590 E(kin)=2630.266 temperature=149.814 | | Etotal =-18398.856 grad(E)=19.202 E(BOND)=1293.317 E(ANGL)=807.731 | | E(DIHE)=2848.004 E(IMPR)=181.757 E(VDW )=1447.852 E(ELEC)=-25073.631 | | E(HARM)=0.000 E(CDIH)=7.674 E(NCS )=0.000 E(NOE )=88.439 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.342 E(kin)=13.451 temperature=0.766 | | Etotal =16.058 grad(E)=0.133 E(BOND)=29.461 E(ANGL)=15.619 | | E(DIHE)=3.845 E(IMPR)=6.437 E(VDW )=20.815 E(ELEC)=30.991 | | E(HARM)=0.000 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=6.758 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15646.169 E(kin)=2653.985 temperature=151.165 | | Etotal =-18300.154 grad(E)=19.438 E(BOND)=1308.508 E(ANGL)=815.726 | | E(DIHE)=2848.522 E(IMPR)=181.694 E(VDW )=1429.085 E(ELEC)=-24980.962 | | E(HARM)=0.000 E(CDIH)=8.362 E(NCS )=0.000 E(NOE )=88.913 | | 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 200 steps ----------------------- | E(kin)+E(total)=166.871 E(kin)=33.534 temperature=1.910 | | Etotal =138.377 grad(E)=0.336 E(BOND)=33.897 E(ANGL)=24.990 | | E(DIHE)=6.193 E(IMPR)=9.016 E(VDW )=61.221 E(ELEC)=152.340 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=5.022 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 velocity [A/ps] : -0.01396 0.00778 0.00335 ang. mom. [amu A/ps] : 10271.92861 114886.22349-180133.70116 kin. ener. [Kcal/mol] : 0.09389 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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)=-16162.632 E(kin)=2176.186 temperature=123.951 | | Etotal =-18338.818 grad(E)=19.513 E(BOND)=1321.246 E(ANGL)=873.913 | | E(DIHE)=2846.227 E(IMPR)=179.123 E(VDW )=1465.078 E(ELEC)=-25113.816 | | E(HARM)=0.000 E(CDIH)=7.323 E(NCS )=0.000 E(NOE )=82.089 | | 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 758286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16603.964 E(kin)=2225.605 temperature=126.766 | | Etotal =-18829.569 grad(E)=17.991 E(BOND)=1247.765 E(ANGL)=715.598 | | E(DIHE)=2852.015 E(IMPR)=161.550 E(VDW )=1483.341 E(ELEC)=-25388.573 | | E(HARM)=0.000 E(CDIH)=6.451 E(NCS )=0.000 E(NOE )=92.284 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16440.386 E(kin)=2249.241 temperature=128.112 | | Etotal =-18689.627 grad(E)=18.275 E(BOND)=1238.466 E(ANGL)=742.149 | | E(DIHE)=2850.650 E(IMPR)=165.917 E(VDW )=1446.663 E(ELEC)=-25233.271 | | E(HARM)=0.000 E(CDIH)=7.949 E(NCS )=0.000 E(NOE )=91.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.839 E(kin)=33.563 temperature=1.912 | | Etotal =118.180 grad(E)=0.359 E(BOND)=27.950 E(ANGL)=31.840 | | E(DIHE)=3.772 E(IMPR)=6.034 E(VDW )=31.495 E(ELEC)=92.177 | | E(HARM)=0.000 E(CDIH)=1.855 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 | ------------------------------------------------------------------------------- NBONDS: found 758491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16726.211 E(kin)=2223.353 temperature=126.637 | | Etotal =-18949.564 grad(E)=17.426 E(BOND)=1233.752 E(ANGL)=681.470 | | E(DIHE)=2848.002 E(IMPR)=163.213 E(VDW )=1561.889 E(ELEC)=-25539.357 | | E(HARM)=0.000 E(CDIH)=6.948 E(NCS )=0.000 E(NOE )=94.518 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16681.067 E(kin)=2208.837 temperature=125.811 | | Etotal =-18889.905 grad(E)=17.810 E(BOND)=1209.503 E(ANGL)=706.981 | | E(DIHE)=2850.366 E(IMPR)=163.771 E(VDW )=1521.015 E(ELEC)=-25439.042 | | E(HARM)=0.000 E(CDIH)=9.067 E(NCS )=0.000 E(NOE )=88.434 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.482 E(kin)=14.980 temperature=0.853 | | Etotal =29.989 grad(E)=0.196 E(BOND)=24.155 E(ANGL)=13.521 | | E(DIHE)=3.528 E(IMPR)=6.910 E(VDW )=35.384 E(ELEC)=61.401 | | E(HARM)=0.000 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=2.315 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16560.727 E(kin)=2229.039 temperature=126.961 | | Etotal =-18789.766 grad(E)=18.042 E(BOND)=1223.984 E(ANGL)=724.565 | | E(DIHE)=2850.508 E(IMPR)=164.844 E(VDW )=1483.839 E(ELEC)=-25336.156 | | E(HARM)=0.000 E(CDIH)=8.508 E(NCS )=0.000 E(NOE )=90.142 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.438 E(kin)=32.917 temperature=1.875 | | Etotal =132.139 grad(E)=0.371 E(BOND)=29.867 E(ANGL)=30.125 | | E(DIHE)=3.655 E(IMPR)=6.575 E(VDW )=50.040 E(ELEC)=129.301 | | E(HARM)=0.000 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=4.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16766.508 E(kin)=2200.142 temperature=125.315 | | Etotal =-18966.650 grad(E)=17.469 E(BOND)=1218.778 E(ANGL)=685.499 | | E(DIHE)=2846.038 E(IMPR)=148.632 E(VDW )=1589.172 E(ELEC)=-25557.172 | | E(HARM)=0.000 E(CDIH)=9.912 E(NCS )=0.000 E(NOE )=92.490 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16746.651 E(kin)=2199.078 temperature=125.255 | | Etotal =-18945.729 grad(E)=17.682 E(BOND)=1211.801 E(ANGL)=701.819 | | E(DIHE)=2851.446 E(IMPR)=157.327 E(VDW )=1599.561 E(ELEC)=-25564.304 | | E(HARM)=0.000 E(CDIH)=7.098 E(NCS )=0.000 E(NOE )=89.523 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.140 E(kin)=11.698 temperature=0.666 | | Etotal =16.664 grad(E)=0.114 E(BOND)=21.496 E(ANGL)=12.321 | | E(DIHE)=4.129 E(IMPR)=5.972 E(VDW )=15.470 E(ELEC)=20.277 | | E(HARM)=0.000 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=2.571 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16622.702 E(kin)=2219.052 temperature=126.393 | | Etotal =-18841.754 grad(E)=17.922 E(BOND)=1219.923 E(ANGL)=716.983 | | E(DIHE)=2850.820 E(IMPR)=162.338 E(VDW )=1522.413 E(ELEC)=-25412.205 | | E(HARM)=0.000 E(CDIH)=8.038 E(NCS )=0.000 E(NOE )=89.936 | | 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 150 steps ----------------------- | E(kin)+E(total)=155.768 E(kin)=31.104 temperature=1.772 | | Etotal =130.914 grad(E)=0.353 E(BOND)=27.959 E(ANGL)=27.759 | | E(DIHE)=3.845 E(IMPR)=7.298 E(VDW )=68.739 E(ELEC)=151.162 | | E(HARM)=0.000 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=3.813 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16761.248 E(kin)=2173.353 temperature=123.790 | | Etotal =-18934.600 grad(E)=17.826 E(BOND)=1216.234 E(ANGL)=743.519 | | E(DIHE)=2859.771 E(IMPR)=159.053 E(VDW )=1485.063 E(ELEC)=-25487.945 | | E(HARM)=0.000 E(CDIH)=7.535 E(NCS )=0.000 E(NOE )=82.170 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16758.064 E(kin)=2193.987 temperature=124.965 | | Etotal =-18952.051 grad(E)=17.673 E(BOND)=1207.031 E(ANGL)=713.641 | | E(DIHE)=2851.381 E(IMPR)=158.595 E(VDW )=1531.063 E(ELEC)=-25510.837 | | E(HARM)=0.000 E(CDIH)=8.589 E(NCS )=0.000 E(NOE )=88.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.109 E(kin)=14.787 temperature=0.842 | | Etotal =16.088 grad(E)=0.120 E(BOND)=22.605 E(ANGL)=12.593 | | E(DIHE)=5.482 E(IMPR)=5.259 E(VDW )=32.678 E(ELEC)=29.404 | | E(HARM)=0.000 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=5.170 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16656.542 E(kin)=2212.786 temperature=126.036 | | Etotal =-18869.328 grad(E)=17.860 E(BOND)=1216.700 E(ANGL)=716.148 | | E(DIHE)=2850.961 E(IMPR)=161.402 E(VDW )=1524.576 E(ELEC)=-25436.863 | | E(HARM)=0.000 E(CDIH)=8.176 E(NCS )=0.000 E(NOE )=89.573 | | 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 200 steps ----------------------- | E(kin)+E(total)=147.154 E(kin)=29.967 temperature=1.707 | | Etotal =123.287 grad(E)=0.330 E(BOND)=27.298 E(ANGL)=24.893 | | E(DIHE)=4.320 E(IMPR)=7.035 E(VDW )=61.845 E(ELEC)=138.483 | | E(HARM)=0.000 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=4.240 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 velocity [A/ps] : -0.01459 0.00706 -0.01047 ang. mom. [amu A/ps] : 27026.77501 182315.61704 -20447.34589 kin. ener. [Kcal/mol] : 0.13111 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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)=-17141.279 E(kin)=1768.032 temperature=100.703 | | Etotal =-18909.311 grad(E)=17.963 E(BOND)=1216.234 E(ANGL)=768.808 | | E(DIHE)=2859.771 E(IMPR)=159.053 E(VDW )=1485.063 E(ELEC)=-25487.945 | | E(HARM)=0.000 E(CDIH)=7.535 E(NCS )=0.000 E(NOE )=82.170 | | 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 761983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17616.178 E(kin)=1780.787 temperature=101.430 | | Etotal =-19396.965 grad(E)=16.164 E(BOND)=1125.777 E(ANGL)=613.327 | | E(DIHE)=2841.460 E(IMPR)=136.522 E(VDW )=1565.213 E(ELEC)=-25781.912 | | E(HARM)=0.000 E(CDIH)=10.539 E(NCS )=0.000 E(NOE )=92.109 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17427.953 E(kin)=1813.432 temperature=103.289 | | Etotal =-19241.385 grad(E)=16.616 E(BOND)=1126.039 E(ANGL)=650.515 | | E(DIHE)=2848.344 E(IMPR)=148.657 E(VDW )=1475.761 E(ELEC)=-25591.259 | | E(HARM)=0.000 E(CDIH)=9.164 E(NCS )=0.000 E(NOE )=91.395 | | 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 50 steps ----------------------- | E(kin)+E(total)=141.368 E(kin)=26.308 temperature=1.498 | | Etotal =121.190 grad(E)=0.341 E(BOND)=26.595 E(ANGL)=31.626 | | E(DIHE)=6.812 E(IMPR)=7.235 E(VDW )=37.934 E(ELEC)=103.660 | | E(HARM)=0.000 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=4.557 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 762003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17688.676 E(kin)=1776.258 temperature=101.172 | | Etotal =-19464.934 grad(E)=15.973 E(BOND)=1122.463 E(ANGL)=607.172 | | E(DIHE)=2855.326 E(IMPR)=138.531 E(VDW )=1660.722 E(ELEC)=-25948.884 | | E(HARM)=0.000 E(CDIH)=7.666 E(NCS )=0.000 E(NOE )=92.071 | | 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)=-17665.253 E(kin)=1764.241 temperature=100.487 | | Etotal =-19429.494 grad(E)=16.102 E(BOND)=1108.778 E(ANGL)=614.106 | | E(DIHE)=2847.254 E(IMPR)=139.925 E(VDW )=1623.081 E(ELEC)=-25857.859 | | E(HARM)=0.000 E(CDIH)=6.997 E(NCS )=0.000 E(NOE )=88.224 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.254 E(kin)=14.612 temperature=0.832 | | Etotal =19.104 grad(E)=0.175 E(BOND)=21.077 E(ANGL)=14.468 | | E(DIHE)=6.129 E(IMPR)=3.813 E(VDW )=25.692 E(ELEC)=49.248 | | E(HARM)=0.000 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=2.641 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17546.603 E(kin)=1788.836 temperature=101.888 | | Etotal =-19335.439 grad(E)=16.359 E(BOND)=1117.409 E(ANGL)=632.310 | | E(DIHE)=2847.799 E(IMPR)=144.291 E(VDW )=1549.421 E(ELEC)=-25724.559 | | E(HARM)=0.000 E(CDIH)=8.080 E(NCS )=0.000 E(NOE )=89.810 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.682 E(kin)=32.523 temperature=1.852 | | Etotal =127.954 grad(E)=0.373 E(BOND)=25.500 E(ANGL)=30.597 | | E(DIHE)=6.502 E(IMPR)=7.246 E(VDW )=80.469 E(ELEC)=156.059 | | E(HARM)=0.000 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=4.048 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 762578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17720.538 E(kin)=1760.235 temperature=100.259 | | Etotal =-19480.773 grad(E)=15.741 E(BOND)=1101.504 E(ANGL)=627.971 | | E(DIHE)=2856.020 E(IMPR)=135.057 E(VDW )=1670.615 E(ELEC)=-25961.345 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=83.380 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17722.120 E(kin)=1758.879 temperature=100.182 | | Etotal =-19480.999 grad(E)=15.975 E(BOND)=1104.643 E(ANGL)=612.110 | | E(DIHE)=2854.858 E(IMPR)=136.017 E(VDW )=1666.995 E(ELEC)=-25948.037 | | E(HARM)=0.000 E(CDIH)=6.863 E(NCS )=0.000 E(NOE )=85.551 | | 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)=10.033 E(kin)=14.697 temperature=0.837 | | Etotal =13.298 grad(E)=0.174 E(BOND)=22.926 E(ANGL)=12.337 | | E(DIHE)=2.913 E(IMPR)=5.024 E(VDW )=5.487 E(ELEC)=21.044 | | E(HARM)=0.000 E(CDIH)=0.995 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17605.109 E(kin)=1778.850 temperature=101.320 | | Etotal =-19383.959 grad(E)=16.231 E(BOND)=1113.154 E(ANGL)=625.577 | | E(DIHE)=2850.152 E(IMPR)=141.533 E(VDW )=1588.612 E(ELEC)=-25799.052 | | E(HARM)=0.000 E(CDIH)=7.675 E(NCS )=0.000 E(NOE )=88.390 | | 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 150 steps ----------------------- | E(kin)+E(total)=151.781 E(kin)=31.251 temperature=1.780 | | Etotal =125.228 grad(E)=0.369 E(BOND)=25.395 E(ANGL)=27.668 | | E(DIHE)=6.488 E(IMPR)=7.657 E(VDW )=86.017 E(ELEC)=165.777 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=4.137 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 763139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17683.508 E(kin)=1742.859 temperature=99.270 | | Etotal =-19426.367 grad(E)=16.263 E(BOND)=1136.199 E(ANGL)=643.729 | | E(DIHE)=2843.740 E(IMPR)=144.730 E(VDW )=1614.761 E(ELEC)=-25902.259 | | E(HARM)=0.000 E(CDIH)=10.244 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17699.636 E(kin)=1751.269 temperature=99.749 | | Etotal =-19450.905 grad(E)=16.034 E(BOND)=1105.187 E(ANGL)=621.137 | | E(DIHE)=2854.852 E(IMPR)=137.690 E(VDW )=1628.230 E(ELEC)=-25895.342 | | E(HARM)=0.000 E(CDIH)=7.162 E(NCS )=0.000 E(NOE )=90.179 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.126 E(kin)=10.548 temperature=0.601 | | Etotal =13.188 grad(E)=0.156 E(BOND)=19.261 E(ANGL)=10.684 | | E(DIHE)=3.663 E(IMPR)=4.949 E(VDW )=22.798 E(ELEC)=22.759 | | E(HARM)=0.000 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=3.365 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17628.741 E(kin)=1771.955 temperature=100.927 | | Etotal =-19400.696 grad(E)=16.182 E(BOND)=1111.162 E(ANGL)=624.467 | | E(DIHE)=2851.327 E(IMPR)=140.572 E(VDW )=1598.517 E(ELEC)=-25823.124 | | E(HARM)=0.000 E(CDIH)=7.546 E(NCS )=0.000 E(NOE )=88.837 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.731 E(kin)=30.048 temperature=1.711 | | Etotal =112.452 grad(E)=0.340 E(BOND)=24.255 E(ANGL)=24.625 | | E(DIHE)=6.250 E(IMPR)=7.271 E(VDW )=77.288 E(ELEC)=149.932 | | E(HARM)=0.000 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=4.034 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 velocity [A/ps] : 0.00604 0.00211 -0.00800 ang. mom. [amu A/ps] : 106043.03909-127053.12765 28914.17324 kin. ener. [Kcal/mol] : 0.03695 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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)=-18093.719 E(kin)=1332.648 temperature=75.905 | | Etotal =-19426.367 grad(E)=16.263 E(BOND)=1136.199 E(ANGL)=643.729 | | E(DIHE)=2843.740 E(IMPR)=144.730 E(VDW )=1614.761 E(ELEC)=-25902.259 | | E(HARM)=0.000 E(CDIH)=10.244 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 | ------------------------------------------------------------------------------- NBONDS: found 763805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18597.314 E(kin)=1351.779 temperature=76.994 | | Etotal =-19949.093 grad(E)=13.990 E(BOND)=1004.976 E(ANGL)=522.725 | | E(DIHE)=2845.669 E(IMPR)=117.837 E(VDW )=1660.091 E(ELEC)=-26190.426 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=84.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18404.854 E(kin)=1378.118 temperature=78.495 | | Etotal =-19782.972 grad(E)=14.572 E(BOND)=1023.127 E(ANGL)=549.682 | | E(DIHE)=2849.132 E(IMPR)=125.026 E(VDW )=1593.839 E(ELEC)=-26016.651 | | E(HARM)=0.000 E(CDIH)=7.041 E(NCS )=0.000 E(NOE )=85.832 | | 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 50 steps ----------------------- | E(kin)+E(total)=146.906 E(kin)=30.350 temperature=1.729 | | Etotal =122.544 grad(E)=0.438 E(BOND)=24.251 E(ANGL)=27.787 | | E(DIHE)=3.368 E(IMPR)=5.708 E(VDW )=32.099 E(ELEC)=96.173 | | E(HARM)=0.000 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=1.732 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 764106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18676.939 E(kin)=1319.182 temperature=75.138 | | Etotal =-19996.120 grad(E)=13.909 E(BOND)=1007.231 E(ANGL)=512.376 | | E(DIHE)=2841.859 E(IMPR)=111.761 E(VDW )=1753.271 E(ELEC)=-26316.576 | | E(HARM)=0.000 E(CDIH)=7.559 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18650.428 E(kin)=1325.644 temperature=75.506 | | Etotal =-19976.072 grad(E)=13.954 E(BOND)=1002.945 E(ANGL)=517.925 | | E(DIHE)=2842.979 E(IMPR)=113.711 E(VDW )=1715.160 E(ELEC)=-26261.321 | | E(HARM)=0.000 E(CDIH)=6.634 E(NCS )=0.000 E(NOE )=85.895 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.696 E(kin)=12.228 temperature=0.696 | | Etotal =20.775 grad(E)=0.192 E(BOND)=17.164 E(ANGL)=11.014 | | E(DIHE)=3.984 E(IMPR)=5.180 E(VDW )=28.844 E(ELEC)=43.035 | | E(HARM)=0.000 E(CDIH)=1.076 E(NCS )=0.000 E(NOE )=2.011 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18527.641 E(kin)=1351.881 temperature=77.000 | | Etotal =-19879.522 grad(E)=14.263 E(BOND)=1013.036 E(ANGL)=533.803 | | E(DIHE)=2846.056 E(IMPR)=119.369 E(VDW )=1654.499 E(ELEC)=-26138.986 | | E(HARM)=0.000 E(CDIH)=6.837 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.563 E(kin)=34.981 temperature=1.992 | | Etotal =130.561 grad(E)=0.458 E(BOND)=23.307 E(ANGL)=26.435 | | E(DIHE)=4.804 E(IMPR)=7.856 E(VDW )=67.904 E(ELEC)=143.236 | | E(HARM)=0.000 E(CDIH)=1.220 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 765254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18673.034 E(kin)=1328.501 temperature=75.669 | | Etotal =-20001.536 grad(E)=13.748 E(BOND)=1008.417 E(ANGL)=505.579 | | E(DIHE)=2845.747 E(IMPR)=111.057 E(VDW )=1701.130 E(ELEC)=-26269.517 | | E(HARM)=0.000 E(CDIH)=10.798 E(NCS )=0.000 E(NOE )=85.254 | | 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)=-18675.530 E(kin)=1316.313 temperature=74.974 | | Etotal =-19991.843 grad(E)=13.885 E(BOND)=1002.650 E(ANGL)=518.892 | | E(DIHE)=2848.472 E(IMPR)=113.390 E(VDW )=1741.168 E(ELEC)=-26306.912 | | E(HARM)=0.000 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=84.488 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.723 E(kin)=8.433 temperature=0.480 | | Etotal =8.903 grad(E)=0.118 E(BOND)=14.678 E(ANGL)=6.625 | | E(DIHE)=3.775 E(IMPR)=4.687 E(VDW )=20.168 E(ELEC)=26.676 | | E(HARM)=0.000 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=2.020 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18576.937 E(kin)=1340.025 temperature=76.325 | | Etotal =-19916.962 grad(E)=14.137 E(BOND)=1009.574 E(ANGL)=528.833 | | E(DIHE)=2846.861 E(IMPR)=117.376 E(VDW )=1683.389 E(ELEC)=-26194.961 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=85.405 | | 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 150 steps ----------------------- | E(kin)+E(total)=149.220 E(kin)=33.476 temperature=1.907 | | Etotal =119.139 grad(E)=0.420 E(BOND)=21.399 E(ANGL)=23.020 | | E(DIHE)=4.629 E(IMPR)=7.511 E(VDW )=69.848 E(ELEC)=142.061 | | E(HARM)=0.000 E(CDIH)=1.371 E(NCS )=0.000 E(NOE )=2.032 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 765784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18650.930 E(kin)=1313.185 temperature=74.796 | | Etotal =-19964.115 grad(E)=13.956 E(BOND)=1017.016 E(ANGL)=550.609 | | E(DIHE)=2851.656 E(IMPR)=116.735 E(VDW )=1711.149 E(ELEC)=-26301.598 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=84.062 | | 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)=-18665.574 E(kin)=1313.741 temperature=74.828 | | Etotal =-19979.315 grad(E)=13.908 E(BOND)=996.532 E(ANGL)=522.939 | | E(DIHE)=2845.460 E(IMPR)=119.472 E(VDW )=1694.694 E(ELEC)=-26256.048 | | E(HARM)=0.000 E(CDIH)=7.189 E(NCS )=0.000 E(NOE )=90.447 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.813 E(kin)=6.249 temperature=0.356 | | Etotal =9.619 grad(E)=0.097 E(BOND)=13.025 E(ANGL)=10.593 | | E(DIHE)=3.657 E(IMPR)=3.415 E(VDW )=10.639 E(ELEC)=16.539 | | E(HARM)=0.000 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=2.341 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18599.096 E(kin)=1333.454 temperature=75.951 | | Etotal =-19932.551 grad(E)=14.080 E(BOND)=1006.313 E(ANGL)=527.359 | | E(DIHE)=2846.511 E(IMPR)=117.900 E(VDW )=1686.215 E(ELEC)=-26210.233 | | E(HARM)=0.000 E(CDIH)=6.718 E(NCS )=0.000 E(NOE )=86.666 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.839 E(kin)=31.301 temperature=1.783 | | Etotal =106.760 grad(E)=0.380 E(BOND)=20.439 E(ANGL)=20.785 | | E(DIHE)=4.448 E(IMPR)=6.786 E(VDW )=60.920 E(ELEC)=126.111 | | E(HARM)=0.000 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=3.039 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 velocity [A/ps] : 0.01579 -0.01539 -0.00170 ang. mom. [amu A/ps] : -44830.99485 -33120.46077 54515.64910 kin. ener. [Kcal/mol] : 0.17221 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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)=-19097.871 E(kin)=866.244 temperature=49.339 | | Etotal =-19964.115 grad(E)=13.956 E(BOND)=1017.016 E(ANGL)=550.609 | | E(DIHE)=2851.656 E(IMPR)=116.735 E(VDW )=1711.149 E(ELEC)=-26301.598 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=84.062 | | 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 766785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19547.083 E(kin)=896.846 temperature=51.082 | | Etotal =-20443.929 grad(E)=11.421 E(BOND)=908.496 E(ANGL)=432.064 | | E(DIHE)=2838.969 E(IMPR)=95.383 E(VDW )=1723.180 E(ELEC)=-26535.704 | | E(HARM)=0.000 E(CDIH)=8.451 E(NCS )=0.000 E(NOE )=85.233 | | 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)=-19385.925 E(kin)=932.815 temperature=53.131 | | Etotal =-20318.740 grad(E)=11.840 E(BOND)=909.266 E(ANGL)=448.974 | | E(DIHE)=2841.342 E(IMPR)=104.203 E(VDW )=1684.932 E(ELEC)=-26400.641 | | E(HARM)=0.000 E(CDIH)=6.342 E(NCS )=0.000 E(NOE )=86.842 | | 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 50 steps ----------------------- | E(kin)+E(total)=135.939 E(kin)=33.298 temperature=1.897 | | Etotal =110.458 grad(E)=0.526 E(BOND)=23.951 E(ANGL)=21.696 | | E(DIHE)=5.344 E(IMPR)=4.361 E(VDW )=19.494 E(ELEC)=72.956 | | E(HARM)=0.000 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=1.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19625.362 E(kin)=884.647 temperature=50.388 | | Etotal =-20510.009 grad(E)=11.110 E(BOND)=898.549 E(ANGL)=411.601 | | E(DIHE)=2840.667 E(IMPR)=93.089 E(VDW )=1799.014 E(ELEC)=-26647.243 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=88.917 | | 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)=-19593.171 E(kin)=886.974 temperature=50.520 | | Etotal =-20480.145 grad(E)=11.218 E(BOND)=893.419 E(ANGL)=425.492 | | E(DIHE)=2840.848 E(IMPR)=94.895 E(VDW )=1780.720 E(ELEC)=-26606.581 | | E(HARM)=0.000 E(CDIH)=5.491 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.823 E(kin)=10.919 temperature=0.622 | | Etotal =21.525 grad(E)=0.219 E(BOND)=16.096 E(ANGL)=8.550 | | E(DIHE)=2.661 E(IMPR)=2.616 E(VDW )=23.867 E(ELEC)=43.890 | | E(HARM)=0.000 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=1.925 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19489.548 E(kin)=909.895 temperature=51.826 | | Etotal =-20399.443 grad(E)=11.529 E(BOND)=901.343 E(ANGL)=437.233 | | E(DIHE)=2841.095 E(IMPR)=99.549 E(VDW )=1732.826 E(ELEC)=-26503.611 | | E(HARM)=0.000 E(CDIH)=5.917 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.106 E(kin)=33.754 temperature=1.923 | | Etotal =113.336 grad(E)=0.509 E(BOND)=21.890 E(ANGL)=20.242 | | E(DIHE)=4.228 E(IMPR)=5.881 E(VDW )=52.618 E(ELEC)=119.278 | | E(HARM)=0.000 E(CDIH)=1.103 E(NCS )=0.000 E(NOE )=1.908 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19628.473 E(kin)=889.695 temperature=50.675 | | Etotal =-20518.168 grad(E)=11.036 E(BOND)=880.473 E(ANGL)=420.629 | | E(DIHE)=2842.838 E(IMPR)=94.175 E(VDW )=1763.758 E(ELEC)=-26611.099 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=85.710 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19627.621 E(kin)=878.319 temperature=50.027 | | Etotal =-20505.940 grad(E)=11.113 E(BOND)=891.465 E(ANGL)=420.265 | | E(DIHE)=2841.715 E(IMPR)=92.980 E(VDW )=1791.603 E(ELEC)=-26634.115 | | E(HARM)=0.000 E(CDIH)=6.309 E(NCS )=0.000 E(NOE )=83.837 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.277 E(kin)=7.928 temperature=0.452 | | Etotal =7.811 grad(E)=0.107 E(BOND)=15.795 E(ANGL)=8.915 | | E(DIHE)=2.194 E(IMPR)=4.263 E(VDW )=21.897 E(ELEC)=22.502 | | E(HARM)=0.000 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=2.732 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19535.573 E(kin)=899.369 temperature=51.226 | | Etotal =-20434.942 grad(E)=11.390 E(BOND)=898.050 E(ANGL)=431.577 | | E(DIHE)=2841.301 E(IMPR)=97.359 E(VDW )=1752.419 E(ELEC)=-26547.112 | | E(HARM)=0.000 E(CDIH)=6.047 E(NCS )=0.000 E(NOE )=85.417 | | 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)=133.045 E(kin)=31.655 temperature=1.803 | | Etotal =105.376 grad(E)=0.464 E(BOND)=20.598 E(ANGL)=19.069 | | E(DIHE)=3.689 E(IMPR)=6.221 E(VDW )=52.662 E(ELEC)=115.924 | | E(HARM)=0.000 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=2.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19594.901 E(kin)=867.927 temperature=49.435 | | Etotal =-20462.829 grad(E)=11.431 E(BOND)=910.576 E(ANGL)=444.701 | | E(DIHE)=2838.206 E(IMPR)=102.505 E(VDW )=1772.708 E(ELEC)=-26622.260 | | E(HARM)=0.000 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=83.996 | | 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)=-19614.514 E(kin)=873.483 temperature=49.752 | | Etotal =-20487.997 grad(E)=11.153 E(BOND)=888.372 E(ANGL)=423.112 | | E(DIHE)=2842.526 E(IMPR)=96.153 E(VDW )=1751.213 E(ELEC)=-26580.440 | | E(HARM)=0.000 E(CDIH)=6.081 E(NCS )=0.000 E(NOE )=84.986 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.083 E(kin)=6.335 temperature=0.361 | | Etotal =13.776 grad(E)=0.088 E(BOND)=13.939 E(ANGL)=9.358 | | E(DIHE)=2.157 E(IMPR)=2.522 E(VDW )=15.907 E(ELEC)=22.119 | | E(HARM)=0.000 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=1.921 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19555.308 E(kin)=892.898 temperature=50.858 | | Etotal =-20448.206 grad(E)=11.331 E(BOND)=895.631 E(ANGL)=429.461 | | E(DIHE)=2841.608 E(IMPR)=97.058 E(VDW )=1752.117 E(ELEC)=-26555.444 | | E(HARM)=0.000 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=85.309 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.336 E(kin)=29.786 temperature=1.697 | | Etotal =94.357 grad(E)=0.417 E(BOND)=19.605 E(ANGL)=17.552 | | E(DIHE)=3.413 E(IMPR)=5.558 E(VDW )=46.298 E(ELEC)=102.026 | | E(HARM)=0.000 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=2.362 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 velocity [A/ps] : -0.01619 0.01165 0.00671 ang. mom. [amu A/ps] : 77164.19051 -95163.65838 107578.71716 kin. ener. [Kcal/mol] : 0.15590 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68014 -24.35950 -39.35512 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)=-20024.344 E(kin)=438.485 temperature=24.975 | | Etotal =-20462.829 grad(E)=11.431 E(BOND)=910.576 E(ANGL)=444.701 | | E(DIHE)=2838.206 E(IMPR)=102.505 E(VDW )=1772.708 E(ELEC)=-26622.260 | | E(HARM)=0.000 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=83.996 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20492.244 E(kin)=456.442 temperature=25.998 | | Etotal =-20948.686 grad(E)=7.970 E(BOND)=796.009 E(ANGL)=337.810 | | E(DIHE)=2834.595 E(IMPR)=73.773 E(VDW )=1791.749 E(ELEC)=-26870.712 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=83.561 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20325.743 E(kin)=495.897 temperature=28.245 | | Etotal =-20821.639 grad(E)=8.672 E(BOND)=803.169 E(ANGL)=350.165 | | E(DIHE)=2836.627 E(IMPR)=80.963 E(VDW )=1738.118 E(ELEC)=-26719.804 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=83.517 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.298 E(kin)=33.686 temperature=1.919 | | Etotal =113.980 grad(E)=0.702 E(BOND)=22.048 E(ANGL)=21.647 | | E(DIHE)=2.380 E(IMPR)=5.805 E(VDW )=26.293 E(ELEC)=78.946 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=1.378 | | 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 769190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20555.669 E(kin)=444.291 temperature=25.306 | | Etotal =-20999.960 grad(E)=7.610 E(BOND)=809.206 E(ANGL)=317.788 | | E(DIHE)=2836.110 E(IMPR)=71.913 E(VDW )=1883.128 E(ELEC)=-27007.824 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=84.378 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20528.386 E(kin)=446.268 temperature=25.418 | | Etotal =-20974.654 grad(E)=7.837 E(BOND)=788.308 E(ANGL)=328.805 | | E(DIHE)=2836.502 E(IMPR)=76.035 E(VDW )=1855.296 E(ELEC)=-26948.011 | | E(HARM)=0.000 E(CDIH)=5.864 E(NCS )=0.000 E(NOE )=82.548 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.535 E(kin)=9.360 temperature=0.533 | | Etotal =18.508 grad(E)=0.244 E(BOND)=15.292 E(ANGL)=6.855 | | E(DIHE)=1.548 E(IMPR)=2.685 E(VDW )=36.606 E(ELEC)=52.241 | | E(HARM)=0.000 E(CDIH)=0.661 E(NCS )=0.000 E(NOE )=1.088 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20427.065 E(kin)=471.082 temperature=26.832 | | Etotal =-20898.147 grad(E)=8.254 E(BOND)=795.738 E(ANGL)=339.485 | | E(DIHE)=2836.564 E(IMPR)=78.499 E(VDW )=1796.707 E(ELEC)=-26833.908 | | E(HARM)=0.000 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=83.032 | | 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 100 steps ----------------------- | E(kin)+E(total)=142.837 E(kin)=35.028 temperature=1.995 | | Etotal =111.895 grad(E)=0.671 E(BOND)=20.377 E(ANGL)=19.284 | | E(DIHE)=2.008 E(IMPR)=5.151 E(VDW )=66.696 E(ELEC)=132.289 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=1.333 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 769913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20553.792 E(kin)=442.803 temperature=25.221 | | Etotal =-20996.595 grad(E)=7.610 E(BOND)=802.803 E(ANGL)=318.970 | | E(DIHE)=2830.413 E(IMPR)=78.022 E(VDW )=1818.847 E(ELEC)=-26935.381 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=83.605 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20558.127 E(kin)=438.693 temperature=24.987 | | Etotal =-20996.820 grad(E)=7.711 E(BOND)=784.292 E(ANGL)=327.671 | | E(DIHE)=2833.072 E(IMPR)=75.656 E(VDW )=1844.064 E(ELEC)=-26950.544 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=83.537 | | 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 50 steps ----------------------- | E(kin)+E(total)=1.733 E(kin)=7.317 temperature=0.417 | | Etotal =7.180 grad(E)=0.133 E(BOND)=14.290 E(ANGL)=4.155 | | E(DIHE)=2.655 E(IMPR)=2.518 E(VDW )=18.142 E(ELEC)=25.068 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=1.448 | | E(COUP)=0.000 E(CARB)=0.000 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)=-20470.752 E(kin)=460.286 temperature=26.217 | | Etotal =-20931.038 grad(E)=8.073 E(BOND)=791.923 E(ANGL)=335.547 | | E(DIHE)=2835.400 E(IMPR)=77.551 E(VDW )=1812.493 E(ELEC)=-26872.786 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=83.201 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.984 E(kin)=32.694 temperature=1.862 | | Etotal =102.605 grad(E)=0.610 E(BOND)=19.339 E(ANGL)=16.872 | | E(DIHE)=2.784 E(IMPR)=4.647 E(VDW )=59.780 E(ELEC)=122.063 | | E(HARM)=0.000 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=1.393 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 771265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20518.756 E(kin)=430.554 temperature=24.523 | | Etotal =-20949.310 grad(E)=8.024 E(BOND)=808.733 E(ANGL)=340.779 | | E(DIHE)=2837.827 E(IMPR)=73.198 E(VDW )=1814.543 E(ELEC)=-26916.199 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=85.404 | | 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)=-20537.031 E(kin)=434.554 temperature=24.751 | | Etotal =-20971.585 grad(E)=7.806 E(BOND)=783.957 E(ANGL)=330.815 | | E(DIHE)=2835.130 E(IMPR)=76.679 E(VDW )=1809.330 E(ELEC)=-26897.315 | | E(HARM)=0.000 E(CDIH)=5.992 E(NCS )=0.000 E(NOE )=83.827 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.558 E(kin)=4.783 temperature=0.272 | | Etotal =10.893 grad(E)=0.103 E(BOND)=15.527 E(ANGL)=4.837 | | E(DIHE)=1.577 E(IMPR)=2.070 E(VDW )=6.109 E(ELEC)=16.440 | | E(HARM)=0.000 E(CDIH)=0.496 E(NCS )=0.000 E(NOE )=0.992 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20487.322 E(kin)=453.853 temperature=25.850 | | Etotal =-20941.174 grad(E)=8.007 E(BOND)=789.932 E(ANGL)=334.364 | | E(DIHE)=2835.333 E(IMPR)=77.333 E(VDW )=1811.702 E(ELEC)=-26878.918 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=83.357 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.946 E(kin)=30.522 temperature=1.738 | | Etotal =90.740 grad(E)=0.543 E(BOND)=18.779 E(ANGL)=14.952 | | E(DIHE)=2.539 E(IMPR)=4.173 E(VDW )=51.879 E(ELEC)=106.560 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=1.332 | | E(COUP)=0.000 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] : 10.68014 -24.35950 -39.35512 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= 17670 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20949.310 grad(E)=8.024 E(BOND)=808.733 E(ANGL)=340.779 | | E(DIHE)=2837.827 E(IMPR)=73.198 E(VDW )=1814.543 E(ELEC)=-26916.199 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=85.404 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20957.216 grad(E)=7.788 E(BOND)=804.880 E(ANGL)=337.351 | | E(DIHE)=2837.776 E(IMPR)=72.591 E(VDW )=1814.446 E(ELEC)=-26915.998 | | E(HARM)=0.000 E(CDIH)=6.357 E(NCS )=0.000 E(NOE )=85.382 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21017.679 grad(E)=5.796 E(BOND)=774.400 E(ANGL)=311.531 | | E(DIHE)=2837.363 E(IMPR)=68.421 E(VDW )=1813.644 E(ELEC)=-26914.193 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=85.187 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21084.959 grad(E)=4.367 E(BOND)=730.155 E(ANGL)=286.981 | | E(DIHE)=2836.619 E(IMPR)=68.614 E(VDW )=1812.192 E(ELEC)=-26909.463 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=84.697 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21106.361 grad(E)=6.791 E(BOND)=701.358 E(ANGL)=279.857 | | E(DIHE)=2836.314 E(IMPR)=82.440 E(VDW )=1809.702 E(ELEC)=-26905.326 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=84.214 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21112.336 grad(E)=4.419 E(BOND)=708.310 E(ANGL)=281.505 | | E(DIHE)=2836.388 E(IMPR)=68.175 E(VDW )=1810.446 E(ELEC)=-26906.643 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=84.363 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21146.132 grad(E)=2.314 E(BOND)=689.058 E(ANGL)=273.641 | | E(DIHE)=2836.195 E(IMPR)=61.584 E(VDW )=1807.764 E(ELEC)=-26903.418 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=83.924 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21148.091 grad(E)=2.703 E(BOND)=686.865 E(ANGL)=272.727 | | E(DIHE)=2836.169 E(IMPR)=62.618 E(VDW )=1807.025 E(ELEC)=-26902.433 | | E(HARM)=0.000 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=83.801 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21160.608 grad(E)=2.880 E(BOND)=680.170 E(ANGL)=269.894 | | E(DIHE)=2835.865 E(IMPR)=61.792 E(VDW )=1804.964 E(ELEC)=-26901.913 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=83.507 | | E(COUP)=0.000 E(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 =-21160.659 grad(E)=2.703 E(BOND)=680.451 E(ANGL)=269.985 | | E(DIHE)=2835.879 E(IMPR)=61.250 E(VDW )=1805.083 E(ELEC)=-26901.944 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=83.524 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21174.146 grad(E)=2.548 E(BOND)=674.295 E(ANGL)=266.991 | | E(DIHE)=2835.652 E(IMPR)=61.292 E(VDW )=1802.389 E(ELEC)=-26903.111 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=83.222 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21174.218 grad(E)=2.740 E(BOND)=674.025 E(ANGL)=266.877 | | E(DIHE)=2835.638 E(IMPR)=61.930 E(VDW )=1802.188 E(ELEC)=-26903.203 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=83.199 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21191.349 grad(E)=1.804 E(BOND)=670.293 E(ANGL)=263.280 | | E(DIHE)=2835.442 E(IMPR)=59.301 E(VDW )=1798.736 E(ELEC)=-26906.434 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=82.909 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21192.627 grad(E)=2.245 E(BOND)=670.317 E(ANGL)=262.885 | | E(DIHE)=2835.410 E(IMPR)=60.786 E(VDW )=1797.608 E(ELEC)=-26907.581 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=82.818 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21205.691 grad(E)=2.340 E(BOND)=669.745 E(ANGL)=259.803 | | E(DIHE)=2835.197 E(IMPR)=61.058 E(VDW )=1794.464 E(ELEC)=-26913.611 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=82.629 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21205.735 grad(E)=2.480 E(BOND)=669.911 E(ANGL)=259.734 | | E(DIHE)=2835.188 E(IMPR)=61.485 E(VDW )=1794.287 E(ELEC)=-26913.980 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=82.619 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21220.341 grad(E)=2.272 E(BOND)=673.064 E(ANGL)=257.220 | | E(DIHE)=2834.653 E(IMPR)=60.532 E(VDW )=1791.627 E(ELEC)=-26924.831 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=82.516 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21220.534 grad(E)=2.545 E(BOND)=673.861 E(ANGL)=257.148 | | E(DIHE)=2834.595 E(IMPR)=61.378 E(VDW )=1791.333 E(ELEC)=-26926.223 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=82.507 | | E(COUP)=0.000 E(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 =-21237.604 grad(E)=2.184 E(BOND)=677.304 E(ANGL)=255.239 | | E(DIHE)=2834.335 E(IMPR)=60.468 E(VDW )=1789.207 E(ELEC)=-26941.478 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=82.541 | | E(COUP)=0.000 E(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 =-21238.016 grad(E)=2.538 E(BOND)=678.619 E(ANGL)=255.469 | | E(DIHE)=2834.305 E(IMPR)=61.561 E(VDW )=1788.926 E(ELEC)=-26944.231 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=82.555 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21243.671 grad(E)=4.620 E(BOND)=685.862 E(ANGL)=254.982 | | E(DIHE)=2834.420 E(IMPR)=68.283 E(VDW )=1787.760 E(ELEC)=-26962.589 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=82.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21248.399 grad(E)=2.563 E(BOND)=681.600 E(ANGL)=254.531 | | E(DIHE)=2834.351 E(IMPR)=60.805 E(VDW )=1788.048 E(ELEC)=-26955.210 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=82.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21259.470 grad(E)=1.639 E(BOND)=685.571 E(ANGL)=252.586 | | E(DIHE)=2834.215 E(IMPR)=58.480 E(VDW )=1787.537 E(ELEC)=-26965.589 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=82.759 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21259.519 grad(E)=1.746 E(BOND)=686.064 E(ANGL)=252.554 | | E(DIHE)=2834.209 E(IMPR)=58.697 E(VDW )=1787.524 E(ELEC)=-26966.321 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=82.768 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21265.976 grad(E)=1.486 E(BOND)=686.254 E(ANGL)=250.921 | | E(DIHE)=2833.845 E(IMPR)=58.191 E(VDW )=1787.221 E(ELEC)=-26970.171 | | E(HARM)=0.000 E(CDIH)=4.999 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21266.412 grad(E)=1.897 E(BOND)=686.731 E(ANGL)=250.631 | | E(DIHE)=2833.738 E(IMPR)=59.022 E(VDW )=1787.157 E(ELEC)=-26971.462 | | E(HARM)=0.000 E(CDIH)=5.007 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21272.324 grad(E)=2.221 E(BOND)=686.120 E(ANGL)=249.424 | | E(DIHE)=2833.425 E(IMPR)=59.786 E(VDW )=1786.943 E(ELEC)=-26975.737 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=82.765 | | E(COUP)=0.000 E(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 =-21272.446 grad(E)=1.930 E(BOND)=686.054 E(ANGL)=249.485 | | E(DIHE)=2833.461 E(IMPR)=59.089 E(VDW )=1786.952 E(ELEC)=-26975.205 | | E(HARM)=0.000 E(CDIH)=4.954 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21281.217 grad(E)=1.304 E(BOND)=683.480 E(ANGL)=248.426 | | E(DIHE)=2833.324 E(IMPR)=57.847 E(VDW )=1787.012 E(ELEC)=-26979.045 | | E(HARM)=0.000 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=82.824 | | 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= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-21283.489 grad(E)=1.769 E(BOND)=682.744 E(ANGL)=248.567 | | E(DIHE)=2833.257 E(IMPR)=59.090 E(VDW )=1787.268 E(ELEC)=-26982.217 | | E(HARM)=0.000 E(CDIH)=4.913 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21293.149 grad(E)=1.330 E(BOND)=678.969 E(ANGL)=249.497 | | E(DIHE)=2832.925 E(IMPR)=57.960 E(VDW )=1788.065 E(ELEC)=-26988.759 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=83.147 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21293.165 grad(E)=1.385 E(BOND)=678.946 E(ANGL)=249.612 | | E(DIHE)=2832.915 E(IMPR)=58.070 E(VDW )=1788.115 E(ELEC)=-26989.039 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=83.159 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21298.881 grad(E)=1.601 E(BOND)=676.309 E(ANGL)=249.628 | | E(DIHE)=2832.775 E(IMPR)=57.352 E(VDW )=1788.501 E(ELEC)=-26991.898 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=83.324 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21298.889 grad(E)=1.544 E(BOND)=676.336 E(ANGL)=249.587 | | E(DIHE)=2832.779 E(IMPR)=57.284 E(VDW )=1788.482 E(ELEC)=-26991.798 | | E(HARM)=0.000 E(CDIH)=5.125 E(NCS )=0.000 E(NOE )=83.317 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-21301.044 grad(E)=2.800 E(BOND)=675.002 E(ANGL)=249.339 | | E(DIHE)=2832.733 E(IMPR)=59.696 E(VDW )=1788.799 E(ELEC)=-26995.153 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=83.422 | | 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= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-21302.413 grad(E)=1.621 E(BOND)=675.258 E(ANGL)=249.243 | | E(DIHE)=2832.745 E(IMPR)=57.074 E(VDW )=1788.641 E(ELEC)=-26993.869 | | E(HARM)=0.000 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=83.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21307.893 grad(E)=1.141 E(BOND)=674.647 E(ANGL)=248.183 | | E(DIHE)=2832.682 E(IMPR)=56.341 E(VDW )=1788.816 E(ELEC)=-26997.037 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=83.408 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21310.333 grad(E)=1.577 E(BOND)=675.318 E(ANGL)=247.835 | | E(DIHE)=2832.635 E(IMPR)=57.139 E(VDW )=1789.205 E(ELEC)=-27000.957 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=83.467 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21313.183 grad(E)=2.976 E(BOND)=677.656 E(ANGL)=247.409 | | E(DIHE)=2832.242 E(IMPR)=61.480 E(VDW )=1790.520 E(ELEC)=-27010.933 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=83.495 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21314.965 grad(E)=1.735 E(BOND)=676.341 E(ANGL)=247.232 | | E(DIHE)=2832.375 E(IMPR)=57.817 E(VDW )=1789.948 E(ELEC)=-27007.126 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=83.477 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21320.365 grad(E)=1.209 E(BOND)=677.813 E(ANGL)=246.889 | | E(DIHE)=2832.099 E(IMPR)=57.464 E(VDW )=1790.935 E(ELEC)=-27013.925 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=83.425 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21320.517 grad(E)=1.407 E(BOND)=678.339 E(ANGL)=246.976 | | E(DIHE)=2832.050 E(IMPR)=57.878 E(VDW )=1791.159 E(ELEC)=-27015.269 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=83.417 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21325.371 grad(E)=0.971 E(BOND)=679.174 E(ANGL)=246.543 | | E(DIHE)=2831.837 E(IMPR)=57.151 E(VDW )=1791.880 E(ELEC)=-27020.253 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=83.331 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21325.957 grad(E)=1.271 E(BOND)=680.047 E(ANGL)=246.630 | | E(DIHE)=2831.757 E(IMPR)=57.715 E(VDW )=1792.290 E(ELEC)=-27022.678 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=83.294 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21331.123 grad(E)=1.100 E(BOND)=681.133 E(ANGL)=245.453 | | E(DIHE)=2831.528 E(IMPR)=57.286 E(VDW )=1793.433 E(ELEC)=-27028.107 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=83.121 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-21331.266 grad(E)=1.291 E(BOND)=681.642 E(ANGL)=245.403 | | E(DIHE)=2831.491 E(IMPR)=57.548 E(VDW )=1793.686 E(ELEC)=-27029.167 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=83.089 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0004 ----------------------- | Etotal =-21332.526 grad(E)=2.663 E(BOND)=683.470 E(ANGL)=244.644 | | E(DIHE)=2831.400 E(IMPR)=60.792 E(VDW )=1795.819 E(ELEC)=-27036.556 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=82.872 | | 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= 48 ------ stepsize= -0.0002 ----------------------- | Etotal =-21334.279 grad(E)=1.404 E(BOND)=682.314 E(ANGL)=244.729 | | E(DIHE)=2831.429 E(IMPR)=57.774 E(VDW )=1794.850 E(ELEC)=-27033.368 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=82.961 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21337.955 grad(E)=0.970 E(BOND)=682.809 E(ANGL)=244.271 | | E(DIHE)=2831.417 E(IMPR)=57.203 E(VDW )=1796.259 E(ELEC)=-27037.827 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=82.867 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21338.143 grad(E)=1.179 E(BOND)=683.182 E(ANGL)=244.299 | | E(DIHE)=2831.421 E(IMPR)=57.460 E(VDW )=1796.679 E(ELEC)=-27039.082 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=82.843 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21341.662 grad(E)=1.063 E(BOND)=682.318 E(ANGL)=244.043 | | E(DIHE)=2831.168 E(IMPR)=57.004 E(VDW )=1798.095 E(ELEC)=-27042.234 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=82.835 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-21341.987 grad(E)=1.419 E(BOND)=682.208 E(ANGL)=244.106 | | E(DIHE)=2831.073 E(IMPR)=57.465 E(VDW )=1798.707 E(ELEC)=-27043.520 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=82.834 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21344.846 grad(E)=1.655 E(BOND)=680.575 E(ANGL)=244.166 | | E(DIHE)=2830.640 E(IMPR)=57.555 E(VDW )=1800.919 E(ELEC)=-27046.814 | | E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=82.903 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-21345.047 grad(E)=1.285 E(BOND)=680.765 E(ANGL)=244.054 | | E(DIHE)=2830.725 E(IMPR)=57.025 E(VDW )=1800.450 E(ELEC)=-27046.146 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=82.887 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21348.071 grad(E)=0.883 E(BOND)=679.025 E(ANGL)=243.803 | | E(DIHE)=2830.492 E(IMPR)=56.245 E(VDW )=1801.992 E(ELEC)=-27047.733 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=82.955 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21348.203 grad(E)=1.060 E(BOND)=678.723 E(ANGL)=243.837 | | E(DIHE)=2830.438 E(IMPR)=56.418 E(VDW )=1802.405 E(ELEC)=-27048.139 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=82.974 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21350.599 grad(E)=0.932 E(BOND)=677.672 E(ANGL)=243.708 | | E(DIHE)=2830.298 E(IMPR)=55.968 E(VDW )=1803.844 E(ELEC)=-27050.169 | | E(HARM)=0.000 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=83.009 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21350.631 grad(E)=1.045 E(BOND)=677.601 E(ANGL)=243.733 | | E(DIHE)=2830.282 E(IMPR)=56.071 E(VDW )=1804.038 E(ELEC)=-27050.433 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=83.014 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21353.076 grad(E)=0.896 E(BOND)=677.732 E(ANGL)=243.788 | | E(DIHE)=2830.030 E(IMPR)=55.967 E(VDW )=1805.817 E(ELEC)=-27054.481 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=83.006 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21353.080 grad(E)=0.930 E(BOND)=677.759 E(ANGL)=243.803 | | E(DIHE)=2830.021 E(IMPR)=56.015 E(VDW )=1805.888 E(ELEC)=-27054.637 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=83.006 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21355.832 grad(E)=0.715 E(BOND)=678.141 E(ANGL)=243.564 | | E(DIHE)=2829.920 E(IMPR)=55.778 E(VDW )=1807.322 E(ELEC)=-27058.640 | | E(HARM)=0.000 E(CDIH)=5.111 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= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-21356.418 grad(E)=1.031 E(BOND)=678.900 E(ANGL)=243.719 | | E(DIHE)=2829.861 E(IMPR)=56.103 E(VDW )=1808.402 E(ELEC)=-27061.522 | | E(HARM)=0.000 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=82.953 | | 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= 63 ------ stepsize= 0.0004 ----------------------- | Etotal =-21357.450 grad(E)=2.143 E(BOND)=679.536 E(ANGL)=243.079 | | E(DIHE)=2829.938 E(IMPR)=58.168 E(VDW )=1811.125 E(ELEC)=-27067.399 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=82.939 | | 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-21358.392 grad(E)=1.195 E(BOND)=679.068 E(ANGL)=243.200 | | E(DIHE)=2829.901 E(IMPR)=56.352 E(VDW )=1809.984 E(ELEC)=-27065.000 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=82.941 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21360.931 grad(E)=0.725 E(BOND)=679.140 E(ANGL)=242.614 | | E(DIHE)=2829.908 E(IMPR)=55.966 E(VDW )=1811.653 E(ELEC)=-27068.268 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=82.919 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21361.157 grad(E)=0.894 E(BOND)=679.398 E(ANGL)=242.543 | | E(DIHE)=2829.917 E(IMPR)=56.166 E(VDW )=1812.345 E(ELEC)=-27069.574 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=82.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21363.143 grad(E)=0.852 E(BOND)=680.222 E(ANGL)=242.227 | | E(DIHE)=2829.774 E(IMPR)=56.005 E(VDW )=1813.750 E(ELEC)=-27073.179 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=82.844 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-21363.313 grad(E)=1.133 E(BOND)=680.691 E(ANGL)=242.193 | | E(DIHE)=2829.723 E(IMPR)=56.283 E(VDW )=1814.315 E(ELEC)=-27074.587 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=82.818 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21364.998 grad(E)=1.154 E(BOND)=682.700 E(ANGL)=242.244 | | E(DIHE)=2829.436 E(IMPR)=56.311 E(VDW )=1816.375 E(ELEC)=-27080.122 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=82.708 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21365.082 grad(E)=0.925 E(BOND)=682.268 E(ANGL)=242.189 | | E(DIHE)=2829.486 E(IMPR)=56.050 E(VDW )=1815.997 E(ELEC)=-27079.130 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=82.727 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21366.909 grad(E)=0.641 E(BOND)=682.761 E(ANGL)=242.131 | | E(DIHE)=2829.313 E(IMPR)=55.830 E(VDW )=1817.116 E(ELEC)=-27082.025 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=82.685 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-21367.692 grad(E)=0.868 E(BOND)=683.786 E(ANGL)=242.368 | | E(DIHE)=2829.122 E(IMPR)=56.169 E(VDW )=1818.519 E(ELEC)=-27085.524 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=82.638 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-21369.760 grad(E)=1.041 E(BOND)=683.144 E(ANGL)=242.065 | | E(DIHE)=2828.938 E(IMPR)=56.239 E(VDW )=1821.114 E(ELEC)=-27089.126 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=82.686 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21369.780 grad(E)=0.944 E(BOND)=683.150 E(ANGL)=242.056 | | E(DIHE)=2828.951 E(IMPR)=56.126 E(VDW )=1820.875 E(ELEC)=-27088.804 | | E(HARM)=0.000 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=82.681 | | 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= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-21371.141 grad(E)=1.351 E(BOND)=682.124 E(ANGL)=241.565 | | E(DIHE)=2828.758 E(IMPR)=56.650 E(VDW )=1823.369 E(ELEC)=-27091.598 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=82.739 | | 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= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-21371.329 grad(E)=0.972 E(BOND)=682.293 E(ANGL)=241.630 | | E(DIHE)=2828.806 E(IMPR)=56.151 E(VDW )=1822.713 E(ELEC)=-27090.879 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=82.723 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21373.230 grad(E)=0.687 E(BOND)=681.429 E(ANGL)=241.444 | | E(DIHE)=2828.663 E(IMPR)=55.763 E(VDW )=1824.662 E(ELEC)=-27093.188 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=82.721 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21373.333 grad(E)=0.840 E(BOND)=681.296 E(ANGL)=241.461 | | E(DIHE)=2828.628 E(IMPR)=55.885 E(VDW )=1825.249 E(ELEC)=-27093.864 | | E(HARM)=0.000 E(CDIH)=5.290 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21375.035 grad(E)=0.848 E(BOND)=680.778 E(ANGL)=241.881 | | E(DIHE)=2828.504 E(IMPR)=55.596 E(VDW )=1827.252 E(ELEC)=-27096.890 | | E(HARM)=0.000 E(CDIH)=5.172 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21375.067 grad(E)=0.972 E(BOND)=680.755 E(ANGL)=241.984 | | E(DIHE)=2828.486 E(IMPR)=55.680 E(VDW )=1827.573 E(ELEC)=-27097.364 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=82.665 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21376.182 grad(E)=1.132 E(BOND)=680.604 E(ANGL)=242.696 | | E(DIHE)=2828.461 E(IMPR)=55.671 E(VDW )=1829.875 E(ELEC)=-27101.140 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=82.641 | | 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= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-21376.345 grad(E)=0.793 E(BOND)=680.561 E(ANGL)=242.459 | | E(DIHE)=2828.465 E(IMPR)=55.365 E(VDW )=1829.260 E(ELEC)=-27100.147 | | E(HARM)=0.000 E(CDIH)=5.046 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21377.648 grad(E)=0.564 E(BOND)=680.118 E(ANGL)=242.271 | | E(DIHE)=2828.520 E(IMPR)=55.223 E(VDW )=1830.348 E(ELEC)=-27101.805 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=82.661 | | 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= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-21378.196 grad(E)=0.794 E(BOND)=679.905 E(ANGL)=242.243 | | E(DIHE)=2828.595 E(IMPR)=55.494 E(VDW )=1831.677 E(ELEC)=-27103.778 | | E(HARM)=0.000 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=82.681 | | 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-21379.684 grad(E)=1.046 E(BOND)=679.614 E(ANGL)=241.463 | | E(DIHE)=2828.567 E(IMPR)=56.084 E(VDW )=1834.240 E(ELEC)=-27107.409 | | E(HARM)=0.000 E(CDIH)=5.035 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= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-21379.744 grad(E)=0.865 E(BOND)=679.600 E(ANGL)=241.546 | | E(DIHE)=2828.569 E(IMPR)=55.804 E(VDW )=1833.812 E(ELEC)=-27106.816 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=82.714 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21381.448 grad(E)=0.709 E(BOND)=679.982 E(ANGL)=241.055 | | E(DIHE)=2828.577 E(IMPR)=55.574 E(VDW )=1836.039 E(ELEC)=-27110.450 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=82.730 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21381.465 grad(E)=0.783 E(BOND)=680.068 E(ANGL)=241.030 | | E(DIHE)=2828.579 E(IMPR)=55.640 E(VDW )=1836.294 E(ELEC)=-27110.858 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=82.732 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-21382.974 grad(E)=0.751 E(BOND)=681.135 E(ANGL)=240.937 | | E(DIHE)=2828.541 E(IMPR)=55.853 E(VDW )=1838.449 E(ELEC)=-27115.653 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=82.749 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21382.981 grad(E)=0.805 E(BOND)=681.241 E(ANGL)=240.948 | | E(DIHE)=2828.540 E(IMPR)=55.926 E(VDW )=1838.615 E(ELEC)=-27116.016 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=82.750 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21383.893 grad(E)=1.160 E(BOND)=682.582 E(ANGL)=241.076 | | E(DIHE)=2828.468 E(IMPR)=56.440 E(VDW )=1840.979 E(ELEC)=-27121.271 | | E(HARM)=0.000 E(CDIH)=5.038 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= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-21384.065 grad(E)=0.797 E(BOND)=682.124 E(ANGL)=240.990 | | E(DIHE)=2828.486 E(IMPR)=56.002 E(VDW )=1840.297 E(ELEC)=-27119.775 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=82.781 | | E(COUP)=0.000 E(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 =-21385.409 grad(E)=0.553 E(BOND)=682.694 E(ANGL)=240.811 | | E(DIHE)=2828.417 E(IMPR)=55.728 E(VDW )=1841.930 E(ELEC)=-27122.888 | | E(HARM)=0.000 E(CDIH)=5.074 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-21385.510 grad(E)=0.695 E(BOND)=683.003 E(ANGL)=240.811 | | E(DIHE)=2828.396 E(IMPR)=55.825 E(VDW )=1842.526 E(ELEC)=-27124.003 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=82.840 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-21386.832 grad(E)=0.741 E(BOND)=682.980 E(ANGL)=240.451 | | E(DIHE)=2828.418 E(IMPR)=55.835 E(VDW )=1844.209 E(ELEC)=-27126.620 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=82.850 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21386.892 grad(E)=0.917 E(BOND)=683.047 E(ANGL)=240.406 | | E(DIHE)=2828.425 E(IMPR)=55.990 E(VDW )=1844.658 E(ELEC)=-27127.306 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=82.854 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21387.921 grad(E)=0.956 E(BOND)=683.339 E(ANGL)=240.374 | | E(DIHE)=2828.549 E(IMPR)=56.003 E(VDW )=1846.788 E(ELEC)=-27130.744 | | E(HARM)=0.000 E(CDIH)=4.934 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21387.993 grad(E)=0.738 E(BOND)=683.236 E(ANGL)=240.349 | | E(DIHE)=2828.523 E(IMPR)=55.805 E(VDW )=1846.349 E(ELEC)=-27130.046 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=82.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0001 ----------------------- | Etotal =-21389.154 grad(E)=0.529 E(BOND)=683.244 E(ANGL)=240.348 | | E(DIHE)=2828.558 E(IMPR)=55.591 E(VDW )=1847.417 E(ELEC)=-27131.995 | | E(HARM)=0.000 E(CDIH)=4.885 E(NCS )=0.000 E(NOE )=82.797 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0003 ----------------------- | Etotal =-21389.950 grad(E)=0.664 E(BOND)=683.718 E(ANGL)=240.669 | | E(DIHE)=2828.632 E(IMPR)=55.593 E(VDW )=1849.340 E(ELEC)=-27135.411 | | E(HARM)=0.000 E(CDIH)=4.779 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= 101 ------ stepsize= 0.0004 ----------------------- | Etotal =-21391.450 grad(E)=0.804 E(BOND)=683.664 E(ANGL)=240.577 | | E(DIHE)=2828.415 E(IMPR)=55.836 E(VDW )=1851.647 E(ELEC)=-27139.151 | | E(HARM)=0.000 E(CDIH)=4.893 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21391.455 grad(E)=0.761 E(BOND)=683.640 E(ANGL)=240.566 | | E(DIHE)=2828.426 E(IMPR)=55.788 E(VDW )=1851.525 E(ELEC)=-27138.956 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=82.671 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21391.909 grad(E)=1.364 E(BOND)=683.120 E(ANGL)=240.467 | | E(DIHE)=2828.418 E(IMPR)=56.497 E(VDW )=1853.760 E(ELEC)=-27141.694 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=82.582 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21392.341 grad(E)=0.740 E(BOND)=683.238 E(ANGL)=240.442 | | E(DIHE)=2828.418 E(IMPR)=55.767 E(VDW )=1852.831 E(ELEC)=-27140.572 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=82.618 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21393.420 grad(E)=0.548 E(BOND)=682.557 E(ANGL)=240.253 | | E(DIHE)=2828.471 E(IMPR)=55.705 E(VDW )=1854.099 E(ELEC)=-27141.925 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=82.538 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-21393.515 grad(E)=0.707 E(BOND)=682.365 E(ANGL)=240.230 | | E(DIHE)=2828.498 E(IMPR)=55.866 E(VDW )=1854.611 E(ELEC)=-27142.462 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=82.506 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21394.710 grad(E)=0.679 E(BOND)=682.194 E(ANGL)=240.198 | | E(DIHE)=2828.467 E(IMPR)=55.906 E(VDW )=1856.330 E(ELEC)=-27145.036 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=82.382 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21394.726 grad(E)=0.762 E(BOND)=682.208 E(ANGL)=240.217 | | E(DIHE)=2828.466 E(IMPR)=55.985 E(VDW )=1856.557 E(ELEC)=-27145.370 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=82.366 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21395.439 grad(E)=1.039 E(BOND)=682.874 E(ANGL)=240.450 | | E(DIHE)=2828.352 E(IMPR)=56.427 E(VDW )=1858.617 E(ELEC)=-27149.291 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=82.243 | | 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= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-21395.584 grad(E)=0.703 E(BOND)=682.623 E(ANGL)=240.345 | | E(DIHE)=2828.383 E(IMPR)=56.051 E(VDW )=1858.011 E(ELEC)=-27148.150 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=82.278 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21396.663 grad(E)=0.470 E(BOND)=683.225 E(ANGL)=240.552 | | E(DIHE)=2828.250 E(IMPR)=55.853 E(VDW )=1859.263 E(ELEC)=-27150.974 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=82.242 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-21396.956 grad(E)=0.632 E(BOND)=683.957 E(ANGL)=240.862 | | E(DIHE)=2828.146 E(IMPR)=55.931 E(VDW )=1860.356 E(ELEC)=-27153.395 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=82.213 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-21398.256 grad(E)=0.624 E(BOND)=684.202 E(ANGL)=240.830 | | E(DIHE)=2828.053 E(IMPR)=55.806 E(VDW )=1862.340 E(ELEC)=-27156.586 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=82.220 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-21398.299 grad(E)=0.746 E(BOND)=684.322 E(ANGL)=240.871 | | E(DIHE)=2828.036 E(IMPR)=55.889 E(VDW )=1862.775 E(ELEC)=-27157.274 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=82.223 | | 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= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-21399.053 grad(E)=1.012 E(BOND)=684.798 E(ANGL)=240.857 | | E(DIHE)=2827.784 E(IMPR)=56.390 E(VDW )=1865.245 E(ELEC)=-27161.162 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=82.251 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21399.233 grad(E)=0.667 E(BOND)=684.579 E(ANGL)=240.811 | | E(DIHE)=2827.858 E(IMPR)=55.968 E(VDW )=1864.485 E(ELEC)=-27159.981 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=82.241 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21400.227 grad(E)=0.516 E(BOND)=684.933 E(ANGL)=240.664 | | E(DIHE)=2827.767 E(IMPR)=56.013 E(VDW )=1865.797 E(ELEC)=-27162.496 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=82.265 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21400.345 grad(E)=0.695 E(BOND)=685.201 E(ANGL)=240.654 | | E(DIHE)=2827.725 E(IMPR)=56.222 E(VDW )=1866.441 E(ELEC)=-27163.711 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=82.278 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21401.260 grad(E)=0.832 E(BOND)=685.873 E(ANGL)=240.790 | | E(DIHE)=2827.835 E(IMPR)=56.243 E(VDW )=1868.384 E(ELEC)=-27167.561 | | E(HARM)=0.000 E(CDIH)=4.857 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21401.290 grad(E)=0.698 E(BOND)=685.738 E(ANGL)=240.748 | | E(DIHE)=2827.818 E(IMPR)=56.132 E(VDW )=1868.086 E(ELEC)=-27166.979 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=82.312 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21402.418 grad(E)=0.551 E(BOND)=685.881 E(ANGL)=240.849 | | E(DIHE)=2827.981 E(IMPR)=55.949 E(VDW )=1869.791 E(ELEC)=-27170.016 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=82.344 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-21402.463 grad(E)=0.664 E(BOND)=685.974 E(ANGL)=240.912 | | E(DIHE)=2828.023 E(IMPR)=56.024 E(VDW )=1870.210 E(ELEC)=-27170.751 | | E(HARM)=0.000 E(CDIH)=4.791 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-21403.548 grad(E)=0.745 E(BOND)=685.656 E(ANGL)=240.709 | | E(DIHE)=2828.060 E(IMPR)=55.934 E(VDW )=1872.143 E(ELEC)=-27173.194 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=82.380 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21403.548 grad(E)=0.761 E(BOND)=685.655 E(ANGL)=240.708 | | E(DIHE)=2828.061 E(IMPR)=55.944 E(VDW )=1872.184 E(ELEC)=-27173.245 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=82.380 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21404.123 grad(E)=0.969 E(BOND)=685.214 E(ANGL)=240.340 | | E(DIHE)=2828.102 E(IMPR)=56.041 E(VDW )=1874.250 E(ELEC)=-27175.273 | | E(HARM)=0.000 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=82.405 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-21404.286 grad(E)=0.614 E(BOND)=685.299 E(ANGL)=240.421 | | E(DIHE)=2828.087 E(IMPR)=55.768 E(VDW )=1873.584 E(ELEC)=-27174.627 | | E(HARM)=0.000 E(CDIH)=4.785 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= 127 ------ stepsize= 0.0001 ----------------------- | Etotal =-21405.045 grad(E)=0.419 E(BOND)=685.009 E(ANGL)=240.115 | | E(DIHE)=2828.159 E(IMPR)=55.559 E(VDW )=1874.522 E(ELEC)=-27175.650 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=82.416 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-21405.402 grad(E)=0.540 E(BOND)=684.847 E(ANGL)=239.852 | | E(DIHE)=2828.260 E(IMPR)=55.526 E(VDW )=1875.756 E(ELEC)=-27176.974 | | E(HARM)=0.000 E(CDIH)=4.885 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-21406.448 grad(E)=0.513 E(BOND)=684.726 E(ANGL)=240.022 | | E(DIHE)=2828.293 E(IMPR)=55.499 E(VDW )=1877.333 E(ELEC)=-27179.634 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=82.501 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21406.500 grad(E)=0.637 E(BOND)=684.771 E(ANGL)=240.123 | | E(DIHE)=2828.304 E(IMPR)=55.582 E(VDW )=1877.775 E(ELEC)=-27180.368 | | E(HARM)=0.000 E(CDIH)=4.797 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21406.915 grad(E)=1.161 E(BOND)=685.073 E(ANGL)=240.378 | | E(DIHE)=2828.412 E(IMPR)=55.872 E(VDW )=1879.670 E(ELEC)=-27183.749 | | E(HARM)=0.000 E(CDIH)=4.811 E(NCS )=0.000 E(NOE )=82.617 | | 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21407.176 grad(E)=0.674 E(BOND)=684.895 E(ANGL)=240.239 | | E(DIHE)=2828.369 E(IMPR)=55.457 E(VDW )=1878.938 E(ELEC)=-27182.457 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=82.578 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21408.070 grad(E)=0.441 E(BOND)=685.082 E(ANGL)=240.027 | | E(DIHE)=2828.445 E(IMPR)=55.224 E(VDW )=1880.058 E(ELEC)=-27184.416 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=82.640 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-21408.171 grad(E)=0.565 E(BOND)=685.267 E(ANGL)=239.991 | | E(DIHE)=2828.484 E(IMPR)=55.257 E(VDW )=1880.592 E(ELEC)=-27185.333 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=82.670 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21409.012 grad(E)=0.556 E(BOND)=685.429 E(ANGL)=239.665 | | E(DIHE)=2828.506 E(IMPR)=55.217 E(VDW )=1881.825 E(ELEC)=-27187.264 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=82.696 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21409.048 grad(E)=0.682 E(BOND)=685.512 E(ANGL)=239.609 | | E(DIHE)=2828.514 E(IMPR)=55.307 E(VDW )=1882.141 E(ELEC)=-27187.752 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=82.704 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21409.681 grad(E)=0.827 E(BOND)=686.005 E(ANGL)=239.600 | | E(DIHE)=2828.528 E(IMPR)=55.327 E(VDW )=1883.753 E(ELEC)=-27190.471 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=82.696 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21409.734 grad(E)=0.631 E(BOND)=685.864 E(ANGL)=239.578 | | E(DIHE)=2828.524 E(IMPR)=55.196 E(VDW )=1883.401 E(ELEC)=-27189.883 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=82.697 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21410.514 grad(E)=0.426 E(BOND)=686.213 E(ANGL)=239.708 | | E(DIHE)=2828.521 E(IMPR)=55.028 E(VDW )=1884.504 E(ELEC)=-27192.000 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=82.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-21410.614 grad(E)=0.556 E(BOND)=686.460 E(ANGL)=239.820 | | E(DIHE)=2828.522 E(IMPR)=55.108 E(VDW )=1885.068 E(ELEC)=-27193.067 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=82.633 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-21411.490 grad(E)=0.436 E(BOND)=686.914 E(ANGL)=239.999 | | E(DIHE)=2828.555 E(IMPR)=54.989 E(VDW )=1886.337 E(ELEC)=-27195.713 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=82.542 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21411.564 grad(E)=0.565 E(BOND)=687.178 E(ANGL)=240.122 | | E(DIHE)=2828.570 E(IMPR)=55.055 E(VDW )=1886.838 E(ELEC)=-27196.741 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=82.508 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-21412.109 grad(E)=0.874 E(BOND)=687.560 E(ANGL)=240.126 | | E(DIHE)=2828.613 E(IMPR)=55.258 E(VDW )=1888.450 E(ELEC)=-27199.427 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=82.368 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-21412.230 grad(E)=0.588 E(BOND)=687.392 E(ANGL)=240.091 | | E(DIHE)=2828.598 E(IMPR)=55.010 E(VDW )=1887.963 E(ELEC)=-27198.625 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=82.409 | | E(COUP)=0.000 E(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 =-21413.017 grad(E)=0.446 E(BOND)=687.241 E(ANGL)=239.946 | | E(DIHE)=2828.552 E(IMPR)=54.996 E(VDW )=1889.120 E(ELEC)=-27200.092 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=82.314 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21413.044 grad(E)=0.528 E(BOND)=687.251 E(ANGL)=239.944 | | E(DIHE)=2828.542 E(IMPR)=55.060 E(VDW )=1889.380 E(ELEC)=-27200.416 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=82.293 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21413.624 grad(E)=0.669 E(BOND)=687.052 E(ANGL)=239.846 | | E(DIHE)=2828.455 E(IMPR)=55.351 E(VDW )=1890.583 E(ELEC)=-27202.074 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=82.253 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21413.633 grad(E)=0.594 E(BOND)=687.061 E(ANGL)=239.847 | | E(DIHE)=2828.464 E(IMPR)=55.272 E(VDW )=1890.452 E(ELEC)=-27201.895 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=82.257 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21414.322 grad(E)=0.420 E(BOND)=686.922 E(ANGL)=239.854 | | E(DIHE)=2828.426 E(IMPR)=55.191 E(VDW )=1891.507 E(ELEC)=-27203.426 | | E(HARM)=0.000 E(CDIH)=4.951 E(NCS )=0.000 E(NOE )=82.252 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21414.343 grad(E)=0.491 E(BOND)=686.926 E(ANGL)=239.878 | | E(DIHE)=2828.420 E(IMPR)=55.235 E(VDW )=1891.725 E(ELEC)=-27203.738 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=82.251 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21415.004 grad(E)=0.387 E(BOND)=686.766 E(ANGL)=239.799 | | E(DIHE)=2828.398 E(IMPR)=55.210 E(VDW )=1892.458 E(ELEC)=-27204.903 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=82.267 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21415.103 grad(E)=0.537 E(BOND)=686.752 E(ANGL)=239.804 | | E(DIHE)=2828.390 E(IMPR)=55.330 E(VDW )=1892.876 E(ELEC)=-27205.556 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=82.277 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21415.523 grad(E)=0.908 E(BOND)=686.541 E(ANGL)=239.582 | | E(DIHE)=2828.429 E(IMPR)=55.521 E(VDW )=1893.895 E(ELEC)=-27206.851 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=82.321 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21415.628 grad(E)=0.605 E(BOND)=686.563 E(ANGL)=239.622 | | E(DIHE)=2828.416 E(IMPR)=55.306 E(VDW )=1893.576 E(ELEC)=-27206.453 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=82.307 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21416.218 grad(E)=0.430 E(BOND)=686.332 E(ANGL)=239.456 | | E(DIHE)=2828.456 E(IMPR)=55.079 E(VDW )=1894.237 E(ELEC)=-27207.157 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=82.350 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21416.228 grad(E)=0.483 E(BOND)=686.315 E(ANGL)=239.443 | | E(DIHE)=2828.462 E(IMPR)=55.092 E(VDW )=1894.332 E(ELEC)=-27207.256 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=82.357 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21416.816 grad(E)=0.351 E(BOND)=686.255 E(ANGL)=239.439 | | E(DIHE)=2828.460 E(IMPR)=54.856 E(VDW )=1894.749 E(ELEC)=-27208.034 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=82.417 | | 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= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-21417.045 grad(E)=0.509 E(BOND)=686.343 E(ANGL)=239.529 | | E(DIHE)=2828.463 E(IMPR)=54.746 E(VDW )=1895.228 E(ELEC)=-27208.902 | | E(HARM)=0.000 E(CDIH)=5.060 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= 159 ------ stepsize= 0.0004 ----------------------- | Etotal =-21417.176 grad(E)=1.107 E(BOND)=686.982 E(ANGL)=239.761 | | E(DIHE)=2828.440 E(IMPR)=55.242 E(VDW )=1896.090 E(ELEC)=-27211.339 | | E(HARM)=0.000 E(CDIH)=5.050 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0002 ----------------------- | Etotal =-21417.489 grad(E)=0.556 E(BOND)=686.639 E(ANGL)=239.620 | | E(DIHE)=2828.449 E(IMPR)=54.740 E(VDW )=1895.692 E(ELEC)=-27210.230 | | E(HARM)=0.000 E(CDIH)=5.053 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21418.090 grad(E)=0.346 E(BOND)=687.053 E(ANGL)=239.720 | | E(DIHE)=2828.436 E(IMPR)=54.647 E(VDW )=1896.091 E(ELEC)=-27211.639 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=82.578 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-21418.174 grad(E)=0.439 E(BOND)=687.353 E(ANGL)=239.823 | | E(DIHE)=2828.431 E(IMPR)=54.696 E(VDW )=1896.311 E(ELEC)=-27212.398 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=82.596 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21418.767 grad(E)=0.361 E(BOND)=687.553 E(ANGL)=239.631 | | E(DIHE)=2828.414 E(IMPR)=54.671 E(VDW )=1896.553 E(ELEC)=-27213.169 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=82.581 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0002 ----------------------- | Etotal =-21418.867 grad(E)=0.516 E(BOND)=687.752 E(ANGL)=239.565 | | E(DIHE)=2828.406 E(IMPR)=54.774 E(VDW )=1896.707 E(ELEC)=-27213.640 | | E(HARM)=0.000 E(CDIH)=4.996 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-21419.237 grad(E)=0.832 E(BOND)=687.967 E(ANGL)=239.054 | | E(DIHE)=2828.423 E(IMPR)=55.207 E(VDW )=1897.084 E(ELEC)=-27214.517 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=82.519 | | 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-21419.340 grad(E)=0.544 E(BOND)=687.860 E(ANGL)=239.190 | | E(DIHE)=2828.416 E(IMPR)=54.922 E(VDW )=1896.960 E(ELEC)=-27214.240 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=82.535 | | E(COUP)=0.000 E(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 =-21419.851 grad(E)=0.455 E(BOND)=687.922 E(ANGL)=238.874 | | E(DIHE)=2828.509 E(IMPR)=54.954 E(VDW )=1897.187 E(ELEC)=-27214.838 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=82.492 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21419.854 grad(E)=0.494 E(BOND)=687.935 E(ANGL)=238.851 | | E(DIHE)=2828.518 E(IMPR)=54.982 E(VDW )=1897.207 E(ELEC)=-27214.890 | | E(HARM)=0.000 E(CDIH)=5.053 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21420.371 grad(E)=0.392 E(BOND)=687.920 E(ANGL)=238.869 | | E(DIHE)=2828.615 E(IMPR)=54.806 E(VDW )=1897.382 E(ELEC)=-27215.461 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=82.437 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21420.400 grad(E)=0.488 E(BOND)=687.947 E(ANGL)=238.894 | | E(DIHE)=2828.645 E(IMPR)=54.822 E(VDW )=1897.437 E(ELEC)=-27215.633 | | E(HARM)=0.000 E(CDIH)=5.066 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21420.927 grad(E)=0.476 E(BOND)=687.812 E(ANGL)=239.224 | | E(DIHE)=2828.647 E(IMPR)=54.696 E(VDW )=1897.642 E(ELEC)=-27216.344 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=82.350 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21420.927 grad(E)=0.469 E(BOND)=687.812 E(ANGL)=239.217 | | E(DIHE)=2828.647 E(IMPR)=54.693 E(VDW )=1897.638 E(ELEC)=-27216.333 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=82.351 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-21421.496 grad(E)=0.367 E(BOND)=687.407 E(ANGL)=239.355 | | E(DIHE)=2828.590 E(IMPR)=54.534 E(VDW )=1897.776 E(ELEC)=-27216.495 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=82.305 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21421.513 grad(E)=0.431 E(BOND)=687.353 E(ANGL)=239.402 | | E(DIHE)=2828.580 E(IMPR)=54.548 E(VDW )=1897.806 E(ELEC)=-27216.527 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=82.296 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21421.935 grad(E)=0.588 E(BOND)=686.777 E(ANGL)=239.282 | | E(DIHE)=2828.559 E(IMPR)=54.617 E(VDW )=1897.949 E(ELEC)=-27216.448 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=82.295 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21421.945 grad(E)=0.509 E(BOND)=686.837 E(ANGL)=239.289 | | E(DIHE)=2828.561 E(IMPR)=54.570 E(VDW )=1897.930 E(ELEC)=-27216.459 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=82.295 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21422.353 grad(E)=0.443 E(BOND)=686.524 E(ANGL)=239.125 | | E(DIHE)=2828.585 E(IMPR)=54.621 E(VDW )=1898.063 E(ELEC)=-27216.623 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=82.309 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21422.354 grad(E)=0.419 E(BOND)=686.536 E(ANGL)=239.131 | | E(DIHE)=2828.584 E(IMPR)=54.604 E(VDW )=1898.056 E(ELEC)=-27216.615 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=82.308 | | E(COUP)=0.000 E(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 =-21422.774 grad(E)=0.311 E(BOND)=686.573 E(ANGL)=239.115 | | E(DIHE)=2828.574 E(IMPR)=54.589 E(VDW )=1898.102 E(ELEC)=-27217.081 | | E(HARM)=0.000 E(CDIH)=5.043 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= 180 ------ stepsize= 0.0002 ----------------------- | Etotal =-21422.928 grad(E)=0.460 E(BOND)=686.704 E(ANGL)=239.157 | | E(DIHE)=2828.566 E(IMPR)=54.703 E(VDW )=1898.157 E(ELEC)=-27217.576 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=82.315 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21423.060 grad(E)=0.934 E(BOND)=687.177 E(ANGL)=239.265 | | E(DIHE)=2828.486 E(IMPR)=55.077 E(VDW )=1898.185 E(ELEC)=-27218.576 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=82.277 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-21423.253 grad(E)=0.489 E(BOND)=686.936 E(ANGL)=239.196 | | E(DIHE)=2828.520 E(IMPR)=54.728 E(VDW )=1898.170 E(ELEC)=-27218.143 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=82.293 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21423.695 grad(E)=0.307 E(BOND)=687.171 E(ANGL)=239.146 | | E(DIHE)=2828.503 E(IMPR)=54.652 E(VDW )=1898.139 E(ELEC)=-27218.604 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=82.251 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-21423.763 grad(E)=0.392 E(BOND)=687.358 E(ANGL)=239.152 | | E(DIHE)=2828.495 E(IMPR)=54.697 E(VDW )=1898.124 E(ELEC)=-27218.867 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=82.228 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21424.214 grad(E)=0.295 E(BOND)=687.382 E(ANGL)=238.961 | | E(DIHE)=2828.619 E(IMPR)=54.639 E(VDW )=1898.048 E(ELEC)=-27219.078 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=82.173 | | E(COUP)=0.000 E(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 =-21424.289 grad(E)=0.409 E(BOND)=687.457 E(ANGL)=238.888 | | E(DIHE)=2828.698 E(IMPR)=54.690 E(VDW )=1898.005 E(ELEC)=-27219.204 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=82.141 | | 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= 187 ------ stepsize= 0.0004 ----------------------- | Etotal =-21424.692 grad(E)=0.591 E(BOND)=687.778 E(ANGL)=238.866 | | E(DIHE)=2828.805 E(IMPR)=54.818 E(VDW )=1897.825 E(ELEC)=-27219.890 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=82.073 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-21424.716 grad(E)=0.473 E(BOND)=687.693 E(ANGL)=238.855 | | E(DIHE)=2828.784 E(IMPR)=54.737 E(VDW )=1897.858 E(ELEC)=-27219.760 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=82.085 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21425.069 grad(E)=0.488 E(BOND)=688.116 E(ANGL)=238.985 | | E(DIHE)=2828.761 E(IMPR)=54.859 E(VDW )=1897.693 E(ELEC)=-27220.588 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=82.055 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21425.080 grad(E)=0.411 E(BOND)=688.042 E(ANGL)=238.958 | | E(DIHE)=2828.764 E(IMPR)=54.801 E(VDW )=1897.716 E(ELEC)=-27220.467 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=82.059 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21425.454 grad(E)=0.304 E(BOND)=688.109 E(ANGL)=239.037 | | E(DIHE)=2828.723 E(IMPR)=54.790 E(VDW )=1897.590 E(ELEC)=-27220.799 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=82.050 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21425.523 grad(E)=0.421 E(BOND)=688.204 E(ANGL)=239.121 | | E(DIHE)=2828.697 E(IMPR)=54.865 E(VDW )=1897.511 E(ELEC)=-27221.013 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=82.045 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21425.752 grad(E)=0.655 E(BOND)=687.925 E(ANGL)=239.185 | | E(DIHE)=2828.713 E(IMPR)=54.965 E(VDW )=1897.252 E(ELEC)=-27220.857 | | E(HARM)=0.000 E(CDIH)=5.015 E(NCS )=0.000 E(NOE )=82.051 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-21425.822 grad(E)=0.419 E(BOND)=687.992 E(ANGL)=239.149 | | E(DIHE)=2828.707 E(IMPR)=54.831 E(VDW )=1897.335 E(ELEC)=-27220.909 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=82.049 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21426.183 grad(E)=0.338 E(BOND)=687.535 E(ANGL)=239.089 | | E(DIHE)=2828.710 E(IMPR)=54.850 E(VDW )=1897.127 E(ELEC)=-27220.540 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=82.058 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21426.204 grad(E)=0.420 E(BOND)=687.419 E(ANGL)=239.086 | | E(DIHE)=2828.712 E(IMPR)=54.901 E(VDW )=1897.066 E(ELEC)=-27220.427 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=82.061 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21426.471 grad(E)=0.539 E(BOND)=687.090 E(ANGL)=239.095 | | E(DIHE)=2828.685 E(IMPR)=55.104 E(VDW )=1896.730 E(ELEC)=-27220.219 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=82.081 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-21426.497 grad(E)=0.403 E(BOND)=687.152 E(ANGL)=239.084 | | E(DIHE)=2828.691 E(IMPR)=54.995 E(VDW )=1896.806 E(ELEC)=-27220.268 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=82.076 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21426.881 grad(E)=0.267 E(BOND)=687.151 E(ANGL)=239.128 | | E(DIHE)=2828.666 E(IMPR)=54.943 E(VDW )=1896.522 E(ELEC)=-27220.366 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=82.093 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-21426.961 grad(E)=0.354 E(BOND)=687.220 E(ANGL)=239.202 | | E(DIHE)=2828.650 E(IMPR)=54.978 E(VDW )=1896.323 E(ELEC)=-27220.434 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 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= 2.772 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.672 E(NOE)= 22.557 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 $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.772 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.672 E(NOE)= 22.557 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.772 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.672 E(NOE)= 22.557 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.264 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.304 E(NOE)= 4.606 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.772 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.672 E(NOE)= 22.557 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 2 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 2 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.239 E(NOE)= 2.849 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.380 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.240 E(NOE)= 2.890 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.264 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.304 E(NOE)= 4.606 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.496 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.226 E(NOE)= 2.558 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.282 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.202 E(NOE)= 2.040 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.772 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.672 E(NOE)= 22.557 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (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= 2.929 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.129 E(NOE)= 0.837 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.952 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.152 E(NOE)= 1.162 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.996 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.136 E(NOE)= 0.920 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.978 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.118 E(NOE)= 0.702 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.239 E(NOE)= 2.849 ========== spectrum 1 restraint 42 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB2 R= 2.889 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.119 E(NOE)= 0.707 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.587 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.137 E(NOE)= 0.933 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.380 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.240 E(NOE)= 2.890 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.264 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.154 E(NOE)= 1.189 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.554 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.104 E(NOE)= 0.543 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.649 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.129 E(NOE)= 0.835 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.517 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.127 E(NOE)= 0.805 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.487 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.187 E(NOE)= 1.750 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.264 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.304 E(NOE)= 4.606 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.496 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.226 E(NOE)= 2.558 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.667 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.117 E(NOE)= 0.683 ========== spectrum 1 restraint 198 ========== set-i-atoms 114 GLU HA set-j-atoms 117 SER HN R= 3.261 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.121 E(NOE)= 0.730 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.295 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.125 E(NOE)= 0.778 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.838 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.138 E(NOE)= 0.949 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.913 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.143 E(NOE)= 1.022 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.937 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.167 E(NOE)= 1.402 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.896 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.186 E(NOE)= 1.722 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.691 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.141 E(NOE)= 0.993 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.557 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.137 E(NOE)= 0.933 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.489 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.129 E(NOE)= 0.830 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.543 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.123 E(NOE)= 0.752 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.488 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.188 E(NOE)= 1.775 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.454 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.154 E(NOE)= 1.181 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.561 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.111 E(NOE)= 0.617 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.635 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.155 E(NOE)= 1.203 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.318 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.108 E(NOE)= 0.584 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.432 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.192 E(NOE)= 1.846 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.282 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.202 E(NOE)= 2.040 ========== spectrum 1 restraint 798 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB1 R= 3.592 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.142 E(NOE)= 1.009 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.145 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.105 E(NOE)= 0.553 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.544 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.194 E(NOE)= 1.886 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.772 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.672 E(NOE)= 22.557 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.242 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.142 E(NOE)= 1.013 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 $RMS_NOE set to 0.334457E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.666 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.665647 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.276 1.329 -0.053 0.698 250.000 ( 31 N | 31 CA ) 1.405 1.458 -0.053 0.706 250.000 ( 95 C | 96 N ) 1.275 1.329 -0.054 0.724 250.000 ( 97 N | 97 CA ) 1.396 1.458 -0.062 0.973 250.000 ( 98 N | 98 CA ) 1.406 1.458 -0.052 0.670 250.000 ( 97 C | 98 N ) 1.277 1.329 -0.052 0.664 250.000 ( 121 N | 121 CA ) 1.405 1.458 -0.053 0.706 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188085E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 N | 10 CA | 10 C ) 104.994 111.140 -6.145 2.876 250.000 ( 17 N | 17 CA | 17 HA ) 102.325 108.051 -5.725 0.499 50.000 ( 17 HA | 17 CA | 17 C ) 103.872 108.991 -5.119 0.399 50.000 ( 30 CA | 30 CB | 30 HB2 ) 104.274 109.283 -5.009 0.382 50.000 ( 31 HN | 31 N | 31 CA ) 113.783 119.237 -5.453 0.453 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.483 109.283 -5.800 0.512 50.000 ( 30 C | 31 N | 31 HN ) 124.373 119.249 5.124 0.400 50.000 ( 37 CB | 37 OG | 37 HG ) 104.439 109.497 -5.058 0.390 50.000 ( 38 HN | 38 N | 38 CA ) 114.119 119.237 -5.118 0.399 50.000 ( 38 CB | 38 CG | 38 HG2 ) 103.226 108.724 -5.498 0.460 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.355 108.693 5.662 0.488 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 100.941 109.500 -8.559 1.116 50.000 ( 73 HG | 73 CG | 73 CD1 ) 114.141 108.128 6.013 0.551 50.000 ( 79 HB1 | 79 CB | 79 HB2 ) 104.324 109.407 -5.083 0.394 50.000 ( 79 HB2 | 79 CB | 79 CG ) 113.755 108.724 5.032 0.386 50.000 ( 97 HN | 97 N | 97 CA ) 114.099 119.237 -5.138 0.402 50.000 ( 100 N | 100 CA | 100 HA ) 102.775 108.051 -5.276 0.424 50.000 ( 121 HN | 121 N | 121 CA ) 111.306 119.237 -7.931 0.958 50.000 ( 121 CA | 121 CB | 121 HB2 ) 101.030 109.283 -8.253 1.037 50.000 ( 120 C | 121 N | 121 HN ) 124.905 119.249 5.656 0.487 50.000 ( 123 CB | 123 CG | 123 HG ) 100.976 109.249 -8.273 1.042 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 21 RMS deviation= 1.067 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06704 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 21.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 15 CA | 15 C | 16 N | 16 CA ) 174.520 180.000 5.480 0.915 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 174.540 180.000 5.460 0.908 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 174.608 180.000 5.392 0.886 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -174.080 180.000 -5.920 1.068 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -172.080 180.000 -7.920 1.911 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -173.008 180.000 -6.992 1.489 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -172.599 180.000 -7.401 1.668 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -173.214 180.000 -6.786 1.403 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.787 180.000 -5.213 0.828 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 173.882 180.000 6.118 1.140 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) 174.662 180.000 5.338 0.868 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 11 RMS deviation= 1.118 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.11773 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 11.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3930 atoms have been selected out of 5890 SELRPN: 3930 atoms have been selected out of 5890 SELRPN: 3930 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5890 SELRPN: 1960 atoms have been selected out of 5890 SELRPN: 1960 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11790 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21590.284 grad(E)=2.649 E(BOND)=687.220 E(ANGL)=128.893 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1896.323 E(ELEC)=-27220.434 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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= 0.4264 ----------------------- | Etotal =3385.985 grad(E)=113.246 E(BOND)=9207.793 E(ANGL)=15940.003 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=2595.630 E(ELEC)=-27275.155 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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= 0.0008 ----------------------- | Etotal =-21590.384 grad(E)=2.654 E(BOND)=687.609 E(ANGL)=128.890 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1896.213 E(ELEC)=-27220.811 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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 =-21590.556 grad(E)=2.651 E(BOND)=688.066 E(ANGL)=128.825 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1896.114 E(ELEC)=-27221.275 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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= 0.0008 ----------------------- | Etotal =-21590.740 grad(E)=2.658 E(BOND)=689.399 E(ANGL)=128.728 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1895.882 E(ELEC)=-27222.463 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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 =-21591.290 grad(E)=2.652 E(BOND)=689.685 E(ANGL)=128.642 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1895.553 E(ELEC)=-27222.885 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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= 0.0008 ----------------------- | Etotal =-21591.524 grad(E)=2.654 E(BOND)=690.308 E(ANGL)=128.585 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1895.245 E(ELEC)=-27223.376 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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 =-21591.588 grad(E)=2.685 E(BOND)=687.072 E(ANGL)=129.373 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1894.653 E(ELEC)=-27220.401 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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= -0.0007 ----------------------- | Etotal =-21591.779 grad(E)=2.657 E(BOND)=688.470 E(ANGL)=128.903 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1894.914 E(ELEC)=-27221.781 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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 =-21591.916 grad(E)=2.655 E(BOND)=686.225 E(ANGL)=129.021 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1894.451 E(ELEC)=-27219.328 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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 =-21591.954 grad(E)=2.650 E(BOND)=686.895 E(ANGL)=128.945 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1894.594 E(ELEC)=-27220.102 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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 =-21592.045 grad(E)=2.650 E(BOND)=686.819 E(ANGL)=128.932 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1894.471 E(ELEC)=-27219.982 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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= 0.0036 ----------------------- | Etotal =-21592.579 grad(E)=2.655 E(BOND)=686.316 E(ANGL)=128.853 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1893.414 E(ELEC)=-27218.877 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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= 0.0019 ----------------------- | Etotal =-21592.656 grad(E)=2.664 E(BOND)=686.174 E(ANGL)=128.834 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1892.875 E(ELEC)=-27218.254 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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 =-21592.895 grad(E)=2.687 E(BOND)=687.929 E(ANGL)=129.781 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1891.169 E(ELEC)=-27219.489 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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 =-21593.079 grad(E)=2.659 E(BOND)=687.132 E(ANGL)=129.270 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1891.817 E(ELEC)=-27219.012 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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 =-21593.227 grad(E)=2.654 E(BOND)=687.433 E(ANGL)=128.717 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1891.211 E(ELEC)=-27218.302 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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= -0.0002 ----------------------- | Etotal =-21593.278 grad(E)=2.649 E(BOND)=687.276 E(ANGL)=128.865 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1891.409 E(ELEC)=-27218.543 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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 =-21593.334 grad(E)=2.649 E(BOND)=687.425 E(ANGL)=128.820 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1891.299 E(ELEC)=-27218.591 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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= 0.0033 ----------------------- | Etotal =-21593.708 grad(E)=2.653 E(BOND)=688.833 E(ANGL)=128.446 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1890.319 E(ELEC)=-27219.021 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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= 0.0039 ----------------------- | Etotal =-21593.867 grad(E)=2.669 E(BOND)=690.676 E(ANGL)=128.083 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1889.183 E(ELEC)=-27219.524 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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 =-21594.150 grad(E)=2.672 E(BOND)=693.791 E(ANGL)=129.157 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1887.213 E(ELEC)=-27222.026 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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 =-21594.254 grad(E)=2.656 E(BOND)=692.671 E(ANGL)=128.672 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1887.866 E(ELEC)=-27221.178 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-21594.462 grad(E)=2.651 E(BOND)=690.520 E(ANGL)=128.604 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1887.280 E(ELEC)=-27218.580 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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 =-21594.497 grad(E)=2.652 E(BOND)=689.271 E(ANGL)=128.583 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1886.927 E(ELEC)=-27216.992 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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 =-21594.644 grad(E)=2.650 E(BOND)=686.873 E(ANGL)=128.866 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1886.431 E(ELEC)=-27214.527 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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 =-21594.660 grad(E)=2.651 E(BOND)=685.824 E(ANGL)=129.005 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1886.207 E(ELEC)=-27213.411 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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= 0.0009 ----------------------- | Etotal =-21594.771 grad(E)=2.658 E(BOND)=684.010 E(ANGL)=129.042 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1885.618 E(ELEC)=-27211.156 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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 =-21594.775 grad(E)=2.655 E(BOND)=684.283 E(ANGL)=129.023 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1885.708 E(ELEC)=-27211.504 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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 =-21594.970 grad(E)=2.652 E(BOND)=683.964 E(ANGL)=129.050 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1885.327 E(ELEC)=-27211.025 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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= 0.0008 ----------------------- | Etotal =-21595.152 grad(E)=2.659 E(BOND)=683.391 E(ANGL)=129.177 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1884.492 E(ELEC)=-27209.926 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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 =-21595.664 grad(E)=2.650 E(BOND)=685.723 E(ANGL)=129.069 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1883.495 E(ELEC)=-27211.665 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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 =-21595.740 grad(E)=2.650 E(BOND)=687.165 E(ANGL)=129.031 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1882.970 E(ELEC)=-27212.620 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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= 0.0011 ----------------------- | Etotal =-21595.705 grad(E)=2.669 E(BOND)=686.817 E(ANGL)=127.938 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1882.648 E(ELEC)=-27210.823 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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 =-21595.793 grad(E)=2.651 E(BOND)=687.002 E(ANGL)=128.496 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1882.827 E(ELEC)=-27211.833 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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 =-21595.896 grad(E)=2.651 E(BOND)=687.407 E(ANGL)=128.470 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1882.694 E(ELEC)=-27212.182 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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= 0.0030 ----------------------- | Etotal =-21596.442 grad(E)=2.653 E(BOND)=691.287 E(ANGL)=128.280 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1881.559 E(ELEC)=-27215.284 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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= 0.0009 ----------------------- | Etotal =-21596.472 grad(E)=2.656 E(BOND)=692.510 E(ANGL)=128.241 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1881.246 E(ELEC)=-27216.184 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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= 0.0017 ----------------------- | Etotal =-21596.190 grad(E)=2.695 E(BOND)=688.673 E(ANGL)=130.050 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1880.070 E(ELEC)=-27212.698 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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 =-21596.753 grad(E)=2.653 E(BOND)=690.654 E(ANGL)=128.905 | | E(DIHE)=2828.650 E(IMPR)=1.964 E(VDW )=1880.732 E(ELEC)=-27214.758 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 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 5890 X-PLOR> vector do (refx=x) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5890 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5890 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5890 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5890 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5890 SELRPN: 0 atoms have been selected out of 5890 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17670 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14968 exclusions, 5043 interactions(1-4) and 9925 GB exclusions NBONDS: found 772233 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 =-23859.673 grad(E)=2.502 E(BOND)=690.654 E(ANGL)=128.905 | | E(DIHE)=565.730 E(IMPR)=1.964 E(VDW )=1880.732 E(ELEC)=-27214.758 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=82.106 | | E(COUP)=0.000 E(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 =-23868.907 grad(E)=2.152 E(BOND)=686.115 E(ANGL)=129.056 | | E(DIHE)=566.047 E(IMPR)=2.052 E(VDW )=1879.335 E(ELEC)=-27217.430 | | E(HARM)=0.009 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=82.022 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-23892.756 grad(E)=2.446 E(BOND)=677.098 E(ANGL)=136.306 | | E(DIHE)=567.994 E(IMPR)=2.745 E(VDW )=1872.027 E(ELEC)=-27232.163 | | E(HARM)=0.366 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=81.585 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-23926.592 grad(E)=1.839 E(BOND)=669.292 E(ANGL)=155.080 | | E(DIHE)=568.601 E(IMPR)=4.769 E(VDW )=1861.880 E(ELEC)=-27265.443 | | E(HARM)=1.618 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=75.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-23926.655 grad(E)=1.930 E(BOND)=669.928 E(ANGL)=156.226 | | E(DIHE)=568.634 E(IMPR)=4.886 E(VDW )=1861.462 E(ELEC)=-27266.939 | | E(HARM)=1.700 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=75.410 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-23953.396 grad(E)=1.618 E(BOND)=665.276 E(ANGL)=160.165 | | E(DIHE)=570.059 E(IMPR)=7.523 E(VDW )=1850.720 E(ELEC)=-27283.515 | | E(HARM)=3.222 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=70.933 | | 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= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-23956.670 grad(E)=2.163 E(BOND)=668.320 E(ANGL)=164.451 | | E(DIHE)=570.841 E(IMPR)=9.141 E(VDW )=1845.912 E(ELEC)=-27291.669 | | E(HARM)=4.274 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=68.892 | | 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= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-23972.372 grad(E)=2.387 E(BOND)=677.921 E(ANGL)=173.049 | | E(DIHE)=572.327 E(IMPR)=14.756 E(VDW )=1830.204 E(ELEC)=-27318.698 | | E(HARM)=8.199 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=65.823 | | 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= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-23976.886 grad(E)=1.537 E(BOND)=668.042 E(ANGL)=168.647 | | E(DIHE)=571.817 E(IMPR)=12.758 E(VDW )=1834.913 E(ELEC)=-27310.044 | | E(HARM)=6.716 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=66.746 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-23991.099 grad(E)=1.159 E(BOND)=667.218 E(ANGL)=166.196 | | E(DIHE)=571.937 E(IMPR)=14.492 E(VDW )=1831.537 E(ELEC)=-27318.121 | | E(HARM)=7.915 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=65.714 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-23993.614 grad(E)=1.558 E(BOND)=670.275 E(ANGL)=166.099 | | E(DIHE)=572.034 E(IMPR)=15.702 E(VDW )=1829.609 E(ELEC)=-27323.216 | | E(HARM)=8.818 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=65.103 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-24002.181 grad(E)=2.035 E(BOND)=675.347 E(ANGL)=169.316 | | E(DIHE)=572.557 E(IMPR)=19.101 E(VDW )=1827.848 E(ELEC)=-27343.384 | | E(HARM)=11.672 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=63.230 | | 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= 13 ------ stepsize= -0.0003 ----------------------- | Etotal =-24004.844 grad(E)=1.289 E(BOND)=670.121 E(ANGL)=166.927 | | E(DIHE)=572.367 E(IMPR)=17.919 E(VDW )=1828.293 E(ELEC)=-27336.757 | | E(HARM)=10.628 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=63.820 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24014.866 grad(E)=1.038 E(BOND)=667.497 E(ANGL)=167.410 | | E(DIHE)=572.194 E(IMPR)=19.424 E(VDW )=1828.444 E(ELEC)=-27347.416 | | E(HARM)=12.079 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=63.563 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-24016.254 grad(E)=1.397 E(BOND)=668.535 E(ANGL)=168.667 | | E(DIHE)=572.115 E(IMPR)=20.284 E(VDW )=1828.656 E(ELEC)=-27353.142 | | E(HARM)=12.962 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=63.454 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24025.499 grad(E)=1.430 E(BOND)=665.124 E(ANGL)=169.617 | | E(DIHE)=572.044 E(IMPR)=22.494 E(VDW )=1829.801 E(ELEC)=-27367.031 | | E(HARM)=15.754 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=64.223 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24025.838 grad(E)=1.197 E(BOND)=664.524 E(ANGL)=169.033 | | E(DIHE)=572.051 E(IMPR)=22.123 E(VDW )=1829.562 E(ELEC)=-27364.827 | | E(HARM)=15.266 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=64.088 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24035.111 grad(E)=0.928 E(BOND)=662.539 E(ANGL)=167.839 | | E(DIHE)=572.214 E(IMPR)=23.322 E(VDW )=1829.774 E(ELEC)=-27373.822 | | E(HARM)=17.176 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=64.046 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-24036.032 grad(E)=1.206 E(BOND)=663.460 E(ANGL)=168.052 | | E(DIHE)=572.290 E(IMPR)=23.876 E(VDW )=1829.970 E(ELEC)=-27377.696 | | E(HARM)=18.091 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=64.051 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-24042.601 grad(E)=1.535 E(BOND)=665.096 E(ANGL)=171.178 | | E(DIHE)=572.657 E(IMPR)=25.983 E(VDW )=1828.494 E(ELEC)=-27393.026 | | E(HARM)=21.698 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=63.203 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-24043.532 grad(E)=1.097 E(BOND)=662.811 E(ANGL)=169.863 | | E(DIHE)=572.555 E(IMPR)=25.409 E(VDW )=1828.813 E(ELEC)=-27389.021 | | E(HARM)=20.691 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=63.410 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24051.460 grad(E)=0.872 E(BOND)=661.836 E(ANGL)=172.742 | | E(DIHE)=572.940 E(IMPR)=26.522 E(VDW )=1826.815 E(ELEC)=-27400.281 | | E(HARM)=23.006 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=62.981 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24052.311 grad(E)=1.151 E(BOND)=663.052 E(ANGL)=174.726 | | E(DIHE)=573.125 E(IMPR)=27.056 E(VDW )=1826.004 E(ELEC)=-27405.384 | | E(HARM)=24.146 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=62.811 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-24059.673 grad(E)=1.249 E(BOND)=662.581 E(ANGL)=176.590 | | E(DIHE)=573.893 E(IMPR)=28.294 E(VDW )=1822.807 E(ELEC)=-27415.948 | | E(HARM)=27.745 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=62.238 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24059.854 grad(E)=1.084 E(BOND)=661.901 E(ANGL)=176.073 | | E(DIHE)=573.785 E(IMPR)=28.115 E(VDW )=1823.198 E(ELEC)=-27414.522 | | E(HARM)=27.224 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=62.306 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24066.030 grad(E)=1.087 E(BOND)=662.199 E(ANGL)=179.070 | | E(DIHE)=574.545 E(IMPR)=29.098 E(VDW )=1820.392 E(ELEC)=-27425.349 | | E(HARM)=30.197 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=62.205 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24066.103 grad(E)=0.982 E(BOND)=661.755 E(ANGL)=178.623 | | E(DIHE)=574.469 E(IMPR)=28.996 E(VDW )=1820.647 E(ELEC)=-27424.291 | | E(HARM)=29.888 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=62.210 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24071.733 grad(E)=0.819 E(BOND)=659.553 E(ANGL)=181.513 | | E(DIHE)=575.088 E(IMPR)=29.857 E(VDW )=1819.377 E(ELEC)=-27432.970 | | E(HARM)=32.237 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=62.224 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24071.771 grad(E)=0.885 E(BOND)=659.640 E(ANGL)=181.875 | | E(DIHE)=575.144 E(IMPR)=29.937 E(VDW )=1819.276 E(ELEC)=-27433.741 | | E(HARM)=32.458 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=62.230 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24076.165 grad(E)=0.889 E(BOND)=658.447 E(ANGL)=183.479 | | E(DIHE)=575.689 E(IMPR)=30.570 E(VDW )=1818.607 E(ELEC)=-27440.818 | | E(HARM)=34.426 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=61.923 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24076.165 grad(E)=0.891 E(BOND)=658.451 E(ANGL)=183.485 | | E(DIHE)=575.690 E(IMPR)=30.571 E(VDW )=1818.605 E(ELEC)=-27440.836 | | E(HARM)=34.431 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=61.923 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-24080.303 grad(E)=0.813 E(BOND)=659.104 E(ANGL)=183.887 | | E(DIHE)=576.157 E(IMPR)=30.935 E(VDW )=1818.324 E(ELEC)=-27448.564 | | E(HARM)=36.186 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=61.691 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-24080.313 grad(E)=0.778 E(BOND)=658.951 E(ANGL)=183.819 | | E(DIHE)=576.134 E(IMPR)=30.917 E(VDW )=1818.332 E(ELEC)=-27448.206 | | E(HARM)=36.100 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=61.700 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24083.978 grad(E)=0.734 E(BOND)=658.323 E(ANGL)=182.921 | | E(DIHE)=576.434 E(IMPR)=31.161 E(VDW )=1818.311 E(ELEC)=-27451.595 | | E(HARM)=37.211 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=61.479 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-24084.045 grad(E)=0.833 E(BOND)=658.548 E(ANGL)=182.898 | | E(DIHE)=576.482 E(IMPR)=31.203 E(VDW )=1818.319 E(ELEC)=-27452.121 | | E(HARM)=37.394 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=61.450 | | E(COUP)=0.000 E(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 =-24087.671 grad(E)=0.740 E(BOND)=659.011 E(ANGL)=184.549 | | E(DIHE)=576.749 E(IMPR)=31.646 E(VDW )=1817.843 E(ELEC)=-27458.459 | | E(HARM)=38.761 E(CDIH)=1.521 E(NCS )=0.000 E(NOE )=60.707 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24087.673 grad(E)=0.725 E(BOND)=658.953 E(ANGL)=184.496 | | E(DIHE)=576.743 E(IMPR)=31.636 E(VDW )=1817.852 E(ELEC)=-27458.324 | | E(HARM)=38.730 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=60.722 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24090.893 grad(E)=0.673 E(BOND)=658.594 E(ANGL)=184.670 | | E(DIHE)=577.042 E(IMPR)=32.061 E(VDW )=1817.456 E(ELEC)=-27462.058 | | E(HARM)=39.762 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=60.106 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-24091.006 grad(E)=0.803 E(BOND)=658.890 E(ANGL)=184.842 | | E(DIHE)=577.111 E(IMPR)=32.163 E(VDW )=1817.383 E(ELEC)=-27462.901 | | E(HARM)=40.011 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=59.973 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24094.208 grad(E)=0.693 E(BOND)=657.981 E(ANGL)=184.956 | | E(DIHE)=577.455 E(IMPR)=32.599 E(VDW )=1816.258 E(ELEC)=-27466.102 | | E(HARM)=41.260 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=59.741 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17670 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24135.467 grad(E)=0.769 E(BOND)=657.981 E(ANGL)=184.956 | | E(DIHE)=577.455 E(IMPR)=32.599 E(VDW )=1816.258 E(ELEC)=-27466.102 | | E(HARM)=0.000 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=59.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0010 ----------------------- | Etotal =-24134.325 grad(E)=1.726 E(BOND)=660.131 E(ANGL)=190.632 | | E(DIHE)=578.011 E(IMPR)=33.729 E(VDW )=1814.407 E(ELEC)=-27473.275 | | E(HARM)=0.075 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=60.170 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24137.707 grad(E)=0.666 E(BOND)=656.928 E(ANGL)=187.059 | | E(DIHE)=577.698 E(IMPR)=33.096 E(VDW )=1815.414 E(ELEC)=-27469.301 | | E(HARM)=0.015 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=59.929 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24140.060 grad(E)=0.467 E(BOND)=655.807 E(ANGL)=188.585 | | E(DIHE)=577.906 E(IMPR)=33.911 E(VDW )=1814.620 E(ELEC)=-27472.452 | | E(HARM)=0.058 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=59.915 | | E(COUP)=0.000 E(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 =-24140.524 grad(E)=0.638 E(BOND)=655.616 E(ANGL)=189.937 | | E(DIHE)=578.052 E(IMPR)=34.478 E(VDW )=1814.101 E(ELEC)=-27474.605 | | E(HARM)=0.110 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=59.909 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24143.209 grad(E)=0.727 E(BOND)=655.433 E(ANGL)=193.485 | | E(DIHE)=578.443 E(IMPR)=36.180 E(VDW )=1812.283 E(ELEC)=-27480.636 | | E(HARM)=0.306 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=59.634 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-24143.216 grad(E)=0.762 E(BOND)=655.494 E(ANGL)=193.711 | | E(DIHE)=578.465 E(IMPR)=36.274 E(VDW )=1812.189 E(ELEC)=-27480.962 | | E(HARM)=0.320 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=59.620 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-24146.332 grad(E)=0.559 E(BOND)=654.298 E(ANGL)=198.625 | | E(DIHE)=579.033 E(IMPR)=38.349 E(VDW )=1809.603 E(ELEC)=-27488.318 | | E(HARM)=0.688 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=59.463 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-24146.396 grad(E)=0.636 E(BOND)=654.351 E(ANGL)=199.550 | | E(DIHE)=579.129 E(IMPR)=38.702 E(VDW )=1809.194 E(ELEC)=-27489.539 | | E(HARM)=0.767 E(CDIH)=2.011 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-24149.118 grad(E)=0.555 E(BOND)=654.221 E(ANGL)=203.106 | | E(DIHE)=579.435 E(IMPR)=40.375 E(VDW )=1807.274 E(ELEC)=-27495.524 | | E(HARM)=1.210 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=59.107 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-24149.274 grad(E)=0.697 E(BOND)=654.614 E(ANGL)=204.318 | | E(DIHE)=579.530 E(IMPR)=40.895 E(VDW )=1806.716 E(ELEC)=-27497.345 | | E(HARM)=1.373 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=59.009 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24151.888 grad(E)=0.679 E(BOND)=655.945 E(ANGL)=207.465 | | E(DIHE)=579.955 E(IMPR)=42.987 E(VDW )=1805.411 E(ELEC)=-27505.824 | | E(HARM)=2.201 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=58.190 | | E(COUP)=0.000 E(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 =-24151.909 grad(E)=0.621 E(BOND)=655.696 E(ANGL)=207.152 | | E(DIHE)=579.919 E(IMPR)=42.809 E(VDW )=1805.511 E(ELEC)=-27505.115 | | E(HARM)=2.122 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=58.257 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-24154.501 grad(E)=0.543 E(BOND)=655.980 E(ANGL)=208.522 | | E(DIHE)=580.213 E(IMPR)=44.066 E(VDW )=1805.153 E(ELEC)=-27510.653 | | E(HARM)=2.827 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=57.873 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-24154.664 grad(E)=0.689 E(BOND)=656.444 E(ANGL)=209.123 | | E(DIHE)=580.309 E(IMPR)=44.477 E(VDW )=1805.062 E(ELEC)=-27512.433 | | E(HARM)=3.084 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=57.753 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24157.456 grad(E)=0.640 E(BOND)=656.526 E(ANGL)=211.217 | | E(DIHE)=580.478 E(IMPR)=45.883 E(VDW )=1805.341 E(ELEC)=-27520.642 | | E(HARM)=4.271 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=57.682 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-24157.456 grad(E)=0.650 E(BOND)=656.552 E(ANGL)=211.259 | | E(DIHE)=580.481 E(IMPR)=45.905 E(VDW )=1805.347 E(ELEC)=-27520.767 | | E(HARM)=4.292 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=57.681 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24160.170 grad(E)=0.633 E(BOND)=656.149 E(ANGL)=212.034 | | E(DIHE)=580.776 E(IMPR)=46.870 E(VDW )=1805.904 E(ELEC)=-27526.964 | | E(HARM)=5.562 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=57.825 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-24160.198 grad(E)=0.696 E(BOND)=656.276 E(ANGL)=212.182 | | E(DIHE)=580.810 E(IMPR)=46.981 E(VDW )=1805.977 E(ELEC)=-27527.659 | | E(HARM)=5.719 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=57.843 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24162.968 grad(E)=0.639 E(BOND)=655.701 E(ANGL)=212.374 | | E(DIHE)=581.104 E(IMPR)=47.778 E(VDW )=1806.653 E(ELEC)=-27533.668 | | E(HARM)=7.334 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=58.012 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24162.968 grad(E)=0.636 E(BOND)=655.696 E(ANGL)=212.371 | | E(DIHE)=581.103 E(IMPR)=47.774 E(VDW )=1806.649 E(ELEC)=-27533.639 | | E(HARM)=7.326 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=58.011 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24166.043 grad(E)=0.558 E(BOND)=655.389 E(ANGL)=212.889 | | E(DIHE)=581.447 E(IMPR)=48.091 E(VDW )=1807.037 E(ELEC)=-27539.411 | | E(HARM)=8.803 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=58.148 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24166.436 grad(E)=0.777 E(BOND)=655.946 E(ANGL)=213.394 | | E(DIHE)=581.625 E(IMPR)=48.266 E(VDW )=1807.276 E(ELEC)=-27542.360 | | E(HARM)=9.633 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=58.226 | | E(COUP)=0.000 E(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 =-24169.778 grad(E)=0.711 E(BOND)=655.230 E(ANGL)=214.654 | | E(DIHE)=582.533 E(IMPR)=48.719 E(VDW )=1807.249 E(ELEC)=-27550.541 | | E(HARM)=12.343 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=58.302 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-24169.781 grad(E)=0.690 E(BOND)=655.188 E(ANGL)=214.594 | | E(DIHE)=582.505 E(IMPR)=48.704 E(VDW )=1807.246 E(ELEC)=-27550.290 | | E(HARM)=12.253 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=58.298 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24172.430 grad(E)=0.616 E(BOND)=656.004 E(ANGL)=216.040 | | E(DIHE)=583.068 E(IMPR)=49.035 E(VDW )=1806.482 E(ELEC)=-27557.287 | | E(HARM)=14.448 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=58.082 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24172.430 grad(E)=0.617 E(BOND)=656.009 E(ANGL)=216.044 | | E(DIHE)=583.069 E(IMPR)=49.036 E(VDW )=1806.481 E(ELEC)=-27557.299 | | E(HARM)=14.452 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=58.082 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24174.529 grad(E)=0.509 E(BOND)=655.551 E(ANGL)=217.593 | | E(DIHE)=583.719 E(IMPR)=49.435 E(VDW )=1805.172 E(ELEC)=-27561.961 | | E(HARM)=16.312 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=58.000 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24174.530 grad(E)=0.505 E(BOND)=655.543 E(ANGL)=217.576 | | E(DIHE)=583.714 E(IMPR)=49.432 E(VDW )=1805.182 E(ELEC)=-27561.921 | | E(HARM)=16.295 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=58.000 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24175.836 grad(E)=0.504 E(BOND)=654.586 E(ANGL)=219.118 | | E(DIHE)=584.050 E(IMPR)=49.680 E(VDW )=1803.828 E(ELEC)=-27564.045 | | E(HARM)=17.478 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=57.994 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24175.842 grad(E)=0.471 E(BOND)=654.591 E(ANGL)=219.002 | | E(DIHE)=584.029 E(IMPR)=49.664 E(VDW )=1803.912 E(ELEC)=-27563.910 | | E(HARM)=17.400 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=57.994 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24177.213 grad(E)=0.350 E(BOND)=654.156 E(ANGL)=221.082 | | E(DIHE)=584.277 E(IMPR)=49.986 E(VDW )=1802.276 E(ELEC)=-27566.701 | | E(HARM)=18.294 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=57.973 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24177.268 grad(E)=0.421 E(BOND)=654.222 E(ANGL)=221.662 | | E(DIHE)=584.339 E(IMPR)=50.069 E(VDW )=1801.881 E(ELEC)=-27567.391 | | E(HARM)=18.524 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=57.970 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24178.431 grad(E)=0.470 E(BOND)=653.347 E(ANGL)=222.915 | | E(DIHE)=584.733 E(IMPR)=50.528 E(VDW )=1800.340 E(ELEC)=-27569.047 | | E(HARM)=19.345 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=57.878 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24178.432 grad(E)=0.482 E(BOND)=653.342 E(ANGL)=222.955 | | E(DIHE)=584.744 E(IMPR)=50.541 E(VDW )=1800.299 E(ELEC)=-27569.092 | | E(HARM)=19.368 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=57.876 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24179.724 grad(E)=0.382 E(BOND)=653.142 E(ANGL)=223.823 | | E(DIHE)=584.912 E(IMPR)=51.051 E(VDW )=1798.954 E(ELEC)=-27571.222 | | E(HARM)=20.142 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=57.826 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24179.739 grad(E)=0.423 E(BOND)=653.195 E(ANGL)=223.960 | | E(DIHE)=584.933 E(IMPR)=51.114 E(VDW )=1798.799 E(ELEC)=-27571.478 | | E(HARM)=20.239 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=57.821 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24180.803 grad(E)=0.402 E(BOND)=654.047 E(ANGL)=223.446 | | E(DIHE)=585.234 E(IMPR)=51.591 E(VDW )=1797.655 E(ELEC)=-27572.983 | | E(HARM)=20.874 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=57.797 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24180.808 grad(E)=0.428 E(BOND)=654.152 E(ANGL)=223.424 | | E(DIHE)=585.256 E(IMPR)=51.627 E(VDW )=1797.574 E(ELEC)=-27573.092 | | E(HARM)=20.923 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=57.795 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-24181.604 grad(E)=0.460 E(BOND)=655.389 E(ANGL)=221.701 | | E(DIHE)=585.481 E(IMPR)=52.147 E(VDW )=1796.777 E(ELEC)=-27573.865 | | E(HARM)=21.555 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=57.599 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5890 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5890 atoms have been selected out of 5890 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68017 -24.35994 -39.35517 velocity [A/ps] : -0.01758 -0.02477 -0.01849 ang. mom. [amu A/ps] : 123052.74794 -44840.86376 -9152.31694 kin. ener. [Kcal/mol] : 0.44495 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68017 -24.35994 -39.35517 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)=-22439.865 E(kin)=1763.294 temperature=100.433 | | Etotal =-24203.159 grad(E)=0.486 E(BOND)=655.389 E(ANGL)=221.701 | | E(DIHE)=585.481 E(IMPR)=52.147 E(VDW )=1796.777 E(ELEC)=-27573.865 | | E(HARM)=0.000 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=57.599 | | 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 772551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20382.021 E(kin)=1461.888 temperature=83.266 | | Etotal =-21843.909 grad(E)=16.599 E(BOND)=1258.582 E(ANGL)=656.909 | | E(DIHE)=600.009 E(IMPR)=79.142 E(VDW )=1797.473 E(ELEC)=-26721.861 | | E(HARM)=416.527 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=64.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21242.501 E(kin)=1419.383 temperature=80.845 | | Etotal =-22661.884 grad(E)=13.017 E(BOND)=1002.696 E(ANGL)=517.988 | | E(DIHE)=592.422 E(IMPR)=65.477 E(VDW )=1858.911 E(ELEC)=-27120.953 | | E(HARM)=356.950 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=60.812 | | 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)=660.971 E(kin)=180.036 temperature=10.254 | | Etotal =577.717 grad(E)=2.489 E(BOND)=107.162 E(ANGL)=102.777 | | E(DIHE)=4.881 E(IMPR)=8.643 E(VDW )=54.825 E(ELEC)=314.038 | | E(HARM)=144.773 E(CDIH)=0.991 E(NCS )=0.000 E(NOE )=1.979 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20710.237 E(kin)=1814.115 temperature=103.328 | | Etotal =-22524.352 grad(E)=15.165 E(BOND)=987.602 E(ANGL)=626.569 | | E(DIHE)=621.925 E(IMPR)=74.164 E(VDW )=1885.909 E(ELEC)=-27161.538 | | E(HARM)=373.708 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=63.114 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20467.684 E(kin)=1822.827 temperature=103.824 | | Etotal =-22290.510 grad(E)=14.811 E(BOND)=1082.891 E(ANGL)=605.447 | | E(DIHE)=613.308 E(IMPR)=78.856 E(VDW )=1827.512 E(ELEC)=-26990.468 | | E(HARM)=424.610 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=62.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.645 E(kin)=147.193 temperature=8.384 | | Etotal =216.163 grad(E)=1.713 E(BOND)=97.465 E(ANGL)=75.076 | | E(DIHE)=6.574 E(IMPR)=2.719 E(VDW )=28.272 E(ELEC)=143.889 | | E(HARM)=31.494 E(CDIH)=1.020 E(NCS )=0.000 E(NOE )=1.420 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20855.092 E(kin)=1621.105 temperature=92.335 | | Etotal =-22476.197 grad(E)=13.914 E(BOND)=1042.794 E(ANGL)=561.717 | | E(DIHE)=602.865 E(IMPR)=72.167 E(VDW )=1843.212 E(ELEC)=-27055.711 | | E(HARM)=390.780 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=61.502 | | E(COUP)=0.000 E(CARB)=0.000 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)=615.387 E(kin)=260.252 temperature=14.823 | | Etotal =474.048 grad(E)=2.317 E(BOND)=109.997 E(ANGL)=100.060 | | E(DIHE)=11.940 E(IMPR)=9.263 E(VDW )=46.358 E(ELEC)=252.821 | | E(HARM)=110.091 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=1.855 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20558.334 E(kin)=1788.297 temperature=101.858 | | Etotal =-22346.631 grad(E)=14.156 E(BOND)=1070.925 E(ANGL)=567.283 | | E(DIHE)=621.707 E(IMPR)=72.347 E(VDW )=1888.103 E(ELEC)=-27042.277 | | E(HARM)=413.159 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=59.274 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20632.218 E(kin)=1729.904 temperature=98.532 | | Etotal =-22362.122 grad(E)=14.474 E(BOND)=1073.991 E(ANGL)=584.591 | | E(DIHE)=624.175 E(IMPR)=68.174 E(VDW )=1874.818 E(ELEC)=-27059.013 | | E(HARM)=404.131 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=62.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.175 E(kin)=108.480 temperature=6.179 | | Etotal =116.328 grad(E)=1.287 E(BOND)=82.521 E(ANGL)=46.721 | | E(DIHE)=0.813 E(IMPR)=2.226 E(VDW )=10.337 E(ELEC)=48.792 | | E(HARM)=19.607 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=2.138 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20780.801 E(kin)=1657.371 temperature=94.400 | | Etotal =-22438.172 grad(E)=14.101 E(BOND)=1053.193 E(ANGL)=569.342 | | E(DIHE)=609.968 E(IMPR)=70.836 E(VDW )=1853.747 E(ELEC)=-27056.812 | | E(HARM)=395.230 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=61.736 | | 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 150 steps ----------------------- | E(kin)+E(total)=514.542 E(kin)=227.392 temperature=12.952 | | Etotal =396.506 grad(E)=2.050 E(BOND)=102.725 E(ANGL)=86.710 | | E(DIHE)=14.007 E(IMPR)=7.899 E(VDW )=41.113 E(ELEC)=208.347 | | E(HARM)=90.817 E(CDIH)=1.122 E(NCS )=0.000 E(NOE )=1.982 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20660.796 E(kin)=1742.620 temperature=99.256 | | Etotal =-22403.416 grad(E)=14.411 E(BOND)=1028.636 E(ANGL)=583.276 | | E(DIHE)=604.672 E(IMPR)=68.263 E(VDW )=1826.454 E(ELEC)=-26990.632 | | E(HARM)=407.577 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=63.497 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20609.089 E(kin)=1773.668 temperature=101.024 | | Etotal =-22382.757 grad(E)=14.515 E(BOND)=1053.602 E(ANGL)=587.445 | | E(DIHE)=615.374 E(IMPR)=74.172 E(VDW )=1866.925 E(ELEC)=-27057.578 | | E(HARM)=408.652 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=64.075 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.280 E(kin)=72.653 temperature=4.138 | | Etotal =70.886 grad(E)=0.719 E(BOND)=62.062 E(ANGL)=23.061 | | E(DIHE)=4.976 E(IMPR)=3.117 E(VDW )=13.011 E(ELEC)=43.862 | | E(HARM)=6.992 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=1.654 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20737.873 E(kin)=1686.446 temperature=96.056 | | Etotal =-22424.318 grad(E)=14.204 E(BOND)=1053.295 E(ANGL)=573.868 | | E(DIHE)=611.320 E(IMPR)=71.670 E(VDW )=1857.042 E(ELEC)=-27057.003 | | E(HARM)=398.586 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=62.321 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=451.930 E(kin)=206.485 temperature=11.761 | | Etotal =346.041 grad(E)=1.820 E(BOND)=94.219 E(ANGL)=76.376 | | E(DIHE)=12.602 E(IMPR)=7.163 E(VDW )=36.642 E(ELEC)=181.762 | | E(HARM)=78.942 E(CDIH)=1.127 E(NCS )=0.000 E(NOE )=2.158 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68101 -24.35774 -39.35696 velocity [A/ps] : 0.01813 -0.01651 0.01714 ang. mom. [amu A/ps] : -51806.18086 3882.30090 107109.89816 kin. ener. [Kcal/mol] : 0.31507 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: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68101 -24.35774 -39.35696 velocity [A/ps] : 0.00285 -0.02246 -0.00631 ang. mom. [amu A/ps] : -81257.37414 -39088.02836 -17782.60502 kin. ener. [Kcal/mol] : 0.19444 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68101 -24.35774 -39.35696 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)=-19259.430 E(kin)=3551.563 temperature=202.289 | | Etotal =-22810.993 grad(E)=14.034 E(BOND)=1028.636 E(ANGL)=583.276 | | E(DIHE)=604.672 E(IMPR)=68.263 E(VDW )=1826.454 E(ELEC)=-26990.632 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=63.497 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16730.405 E(kin)=3224.253 temperature=183.647 | | Etotal =-19954.658 grad(E)=23.181 E(BOND)=1807.497 E(ANGL)=1097.533 | | E(DIHE)=620.199 E(IMPR)=99.801 E(VDW )=1802.169 E(ELEC)=-26277.839 | | E(HARM)=825.273 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=67.128 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17766.030 E(kin)=3093.917 temperature=176.223 | | Etotal =-20859.947 grad(E)=20.338 E(BOND)=1499.590 E(ANGL)=918.765 | | E(DIHE)=614.999 E(IMPR)=82.163 E(VDW )=1849.458 E(ELEC)=-26597.490 | | E(HARM)=698.533 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=67.960 | | 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)=829.250 E(kin)=220.661 temperature=12.568 | | Etotal =713.885 grad(E)=1.783 E(BOND)=139.097 E(ANGL)=120.344 | | E(DIHE)=4.957 E(IMPR)=9.654 E(VDW )=53.342 E(ELEC)=286.961 | | E(HARM)=278.649 E(CDIH)=2.147 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 | ------------------------------------------------------------------------------- NBONDS: found 771820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17011.796 E(kin)=3552.465 temperature=202.341 | | Etotal =-20564.261 grad(E)=22.291 E(BOND)=1579.906 E(ANGL)=1039.951 | | E(DIHE)=631.732 E(IMPR)=84.227 E(VDW )=1920.856 E(ELEC)=-26635.481 | | E(HARM)=740.666 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=69.499 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16808.452 E(kin)=3567.609 temperature=203.203 | | Etotal =-20376.061 grad(E)=21.887 E(BOND)=1633.585 E(ANGL)=1030.201 | | E(DIHE)=630.252 E(IMPR)=95.039 E(VDW )=1857.268 E(ELEC)=-26462.028 | | E(HARM)=764.934 E(CDIH)=6.623 E(NCS )=0.000 E(NOE )=68.066 | | 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 50 steps ----------------------- | E(kin)+E(total)=115.101 E(kin)=124.868 temperature=7.112 | | Etotal =179.488 grad(E)=1.091 E(BOND)=102.270 E(ANGL)=70.840 | | E(DIHE)=3.534 E(IMPR)=4.830 E(VDW )=36.495 E(ELEC)=132.509 | | E(HARM)=20.697 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=3.444 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17287.241 E(kin)=3330.763 temperature=189.713 | | Etotal =-20618.004 grad(E)=21.112 E(BOND)=1566.587 E(ANGL)=974.483 | | E(DIHE)=622.625 E(IMPR)=88.601 E(VDW )=1853.363 E(ELEC)=-26529.759 | | E(HARM)=731.733 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=68.013 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=761.374 E(kin)=297.048 temperature=16.919 | | Etotal =573.986 grad(E)=1.669 E(BOND)=139.256 E(ANGL)=113.380 | | E(DIHE)=8.758 E(IMPR)=9.985 E(VDW )=45.868 E(ELEC)=233.538 | | E(HARM)=200.347 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=3.213 | | 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 771847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16861.890 E(kin)=3467.941 temperature=197.527 | | Etotal =-20329.830 grad(E)=21.910 E(BOND)=1597.328 E(ANGL)=1016.669 | | E(DIHE)=633.537 E(IMPR)=86.783 E(VDW )=1862.835 E(ELEC)=-26380.761 | | E(HARM)=775.359 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=72.216 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16972.389 E(kin)=3483.598 temperature=198.418 | | Etotal =-20455.988 grad(E)=21.599 E(BOND)=1607.222 E(ANGL)=1005.696 | | E(DIHE)=631.957 E(IMPR)=84.558 E(VDW )=1874.676 E(ELEC)=-26510.626 | | E(HARM)=773.528 E(CDIH)=7.461 E(NCS )=0.000 E(NOE )=69.540 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.723 E(kin)=94.400 temperature=5.377 | | Etotal =116.501 grad(E)=0.868 E(BOND)=95.401 E(ANGL)=54.598 | | E(DIHE)=3.344 E(IMPR)=3.251 E(VDW )=15.515 E(ELEC)=66.194 | | E(HARM)=14.344 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=4.542 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17182.291 E(kin)=3381.708 temperature=192.615 | | Etotal =-20563.999 grad(E)=21.275 E(BOND)=1580.132 E(ANGL)=984.887 | | E(DIHE)=625.736 E(IMPR)=87.253 E(VDW )=1860.467 E(ELEC)=-26523.381 | | E(HARM)=745.665 E(CDIH)=6.720 E(NCS )=0.000 E(NOE )=68.522 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=640.062 E(kin)=258.817 temperature=14.742 | | Etotal =479.581 grad(E)=1.470 E(BOND)=127.784 E(ANGL)=98.895 | | E(DIHE)=8.615 E(IMPR)=8.581 E(VDW )=39.797 E(ELEC)=194.684 | | E(HARM)=164.973 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=3.778 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17060.341 E(kin)=3756.390 temperature=213.956 | | Etotal =-20816.731 grad(E)=20.220 E(BOND)=1436.269 E(ANGL)=888.320 | | E(DIHE)=617.699 E(IMPR)=82.885 E(VDW )=1844.701 E(ELEC)=-26507.413 | | E(HARM)=739.935 E(CDIH)=8.045 E(NCS )=0.000 E(NOE )=72.827 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16922.988 E(kin)=3551.726 temperature=202.299 | | Etotal =-20474.713 grad(E)=21.605 E(BOND)=1596.138 E(ANGL)=1003.130 | | E(DIHE)=625.913 E(IMPR)=88.843 E(VDW )=1872.517 E(ELEC)=-26507.180 | | E(HARM)=769.990 E(CDIH)=8.425 E(NCS )=0.000 E(NOE )=67.510 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.422 E(kin)=78.719 temperature=4.484 | | Etotal =108.196 grad(E)=0.596 E(BOND)=85.060 E(ANGL)=41.875 | | E(DIHE)=4.099 E(IMPR)=3.513 E(VDW )=15.953 E(ELEC)=79.427 | | E(HARM)=11.391 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=3.700 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17117.465 E(kin)=3424.212 temperature=195.036 | | Etotal =-20541.677 grad(E)=21.357 E(BOND)=1584.134 E(ANGL)=989.448 | | E(DIHE)=625.780 E(IMPR)=87.651 E(VDW )=1863.480 E(ELEC)=-26519.331 | | E(HARM)=751.746 E(CDIH)=7.146 E(NCS )=0.000 E(NOE )=68.269 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=566.174 E(kin)=239.184 temperature=13.623 | | Etotal =420.618 grad(E)=1.315 E(BOND)=118.758 E(ANGL)=88.521 | | E(DIHE)=7.737 E(IMPR)=7.667 E(VDW )=35.758 E(ELEC)=173.357 | | E(HARM)=143.372 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=3.784 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68011 -24.35870 -39.35501 velocity [A/ps] : 0.00402 -0.03758 -0.00110 ang. mom. [amu A/ps] : 146625.88430 -97662.99881 103290.27797 kin. ener. [Kcal/mol] : 0.50315 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: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68011 -24.35870 -39.35501 velocity [A/ps] : -0.00155 0.01366 -0.02684 ang. mom. [amu A/ps] : 105934.20135 82965.09007 5347.02130 kin. ener. [Kcal/mol] : 0.32008 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68011 -24.35870 -39.35501 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)=-16291.252 E(kin)=5265.414 temperature=299.907 | | Etotal =-21556.666 grad(E)=19.733 E(BOND)=1436.269 E(ANGL)=888.320 | | E(DIHE)=617.699 E(IMPR)=82.885 E(VDW )=1844.701 E(ELEC)=-26507.413 | | E(HARM)=0.000 E(CDIH)=8.045 E(NCS )=0.000 E(NOE )=72.827 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 771813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12949.539 E(kin)=4987.826 temperature=284.096 | | Etotal =-17937.365 grad(E)=27.887 E(BOND)=2390.609 E(ANGL)=1432.118 | | E(DIHE)=646.257 E(IMPR)=95.378 E(VDW )=1810.934 E(ELEC)=-25625.649 | | E(HARM)=1227.497 E(CDIH)=11.640 E(NCS )=0.000 E(NOE )=73.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14330.776 E(kin)=4715.340 temperature=268.576 | | Etotal =-19046.117 grad(E)=25.466 E(BOND)=2017.394 E(ANGL)=1299.425 | | E(DIHE)=631.115 E(IMPR)=91.112 E(VDW )=1893.708 E(ELEC)=-26079.172 | | E(HARM)=1016.368 E(CDIH)=9.103 E(NCS )=0.000 E(NOE )=74.830 | | 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)=1102.061 E(kin)=269.785 temperature=15.366 | | Etotal =951.176 grad(E)=1.737 E(BOND)=169.448 E(ANGL)=133.322 | | E(DIHE)=6.650 E(IMPR)=5.102 E(VDW )=65.835 E(ELEC)=356.098 | | E(HARM)=414.064 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=2.376 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13286.888 E(kin)=5306.440 temperature=302.244 | | Etotal =-18593.328 grad(E)=27.572 E(BOND)=2158.729 E(ANGL)=1495.508 | | E(DIHE)=651.715 E(IMPR)=95.969 E(VDW )=1889.829 E(ELEC)=-26093.409 | | E(HARM)=1128.318 E(CDIH)=6.337 E(NCS )=0.000 E(NOE )=73.676 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13027.092 E(kin)=5332.834 temperature=303.747 | | Etotal =-18359.926 grad(E)=27.175 E(BOND)=2199.238 E(ANGL)=1436.635 | | E(DIHE)=649.298 E(IMPR)=97.542 E(VDW )=1834.629 E(ELEC)=-25806.021 | | E(HARM)=1141.677 E(CDIH)=10.133 E(NCS )=0.000 E(NOE )=76.942 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.909 E(kin)=131.644 temperature=7.498 | | Etotal =217.761 grad(E)=0.884 E(BOND)=116.567 E(ANGL)=70.775 | | E(DIHE)=2.319 E(IMPR)=5.310 E(VDW )=23.139 E(ELEC)=179.993 | | E(HARM)=29.047 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=4.139 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13678.934 E(kin)=5024.087 temperature=286.161 | | Etotal =-18703.021 grad(E)=26.320 E(BOND)=2108.316 E(ANGL)=1368.030 | | E(DIHE)=640.206 E(IMPR)=94.327 E(VDW )=1864.169 E(ELEC)=-25942.596 | | E(HARM)=1079.022 E(CDIH)=9.618 E(NCS )=0.000 E(NOE )=75.886 | | 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 100 steps ----------------------- | E(kin)+E(total)=1021.545 E(kin)=374.675 temperature=21.341 | | Etotal =770.579 grad(E)=1.621 E(BOND)=171.514 E(ANGL)=126.880 | | E(DIHE)=10.366 E(IMPR)=6.120 E(VDW )=57.510 E(ELEC)=313.456 | | E(HARM)=300.120 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=3.536 | | 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 771029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13117.994 E(kin)=5183.173 temperature=295.223 | | Etotal =-18301.168 grad(E)=27.403 E(BOND)=2173.050 E(ANGL)=1438.044 | | E(DIHE)=648.363 E(IMPR)=105.924 E(VDW )=1901.548 E(ELEC)=-25857.982 | | E(HARM)=1197.649 E(CDIH)=8.919 E(NCS )=0.000 E(NOE )=83.318 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13255.180 E(kin)=5234.903 temperature=298.169 | | Etotal =-18490.082 grad(E)=26.884 E(BOND)=2166.509 E(ANGL)=1427.711 | | E(DIHE)=647.744 E(IMPR)=97.407 E(VDW )=1887.092 E(ELEC)=-25965.570 | | E(HARM)=1163.574 E(CDIH)=9.207 E(NCS )=0.000 E(NOE )=76.243 | | 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)=73.059 E(kin)=115.362 temperature=6.571 | | Etotal =145.837 grad(E)=0.982 E(BOND)=116.254 E(ANGL)=69.127 | | E(DIHE)=2.026 E(IMPR)=3.035 E(VDW )=28.729 E(ELEC)=80.690 | | E(HARM)=26.793 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=4.662 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13537.683 E(kin)=5094.359 temperature=290.164 | | Etotal =-18632.042 grad(E)=26.508 E(BOND)=2127.713 E(ANGL)=1387.923 | | E(DIHE)=642.719 E(IMPR)=95.354 E(VDW )=1871.810 E(ELEC)=-25950.254 | | E(HARM)=1107.206 E(CDIH)=9.481 E(NCS )=0.000 E(NOE )=76.005 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=858.712 E(kin)=328.482 temperature=18.710 | | Etotal =642.672 grad(E)=1.465 E(BOND)=157.699 E(ANGL)=114.528 | | E(DIHE)=9.254 E(IMPR)=5.490 E(VDW )=50.959 E(ELEC)=260.366 | | E(HARM)=248.749 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=3.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13330.568 E(kin)=5585.021 temperature=318.111 | | Etotal =-18915.588 grad(E)=25.127 E(BOND)=1960.719 E(ANGL)=1288.770 | | E(DIHE)=641.514 E(IMPR)=91.271 E(VDW )=1908.277 E(ELEC)=-25963.863 | | E(HARM)=1080.398 E(CDIH)=8.400 E(NCS )=0.000 E(NOE )=68.927 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13182.464 E(kin)=5311.798 temperature=302.549 | | Etotal =-18494.262 grad(E)=26.883 E(BOND)=2158.856 E(ANGL)=1421.149 | | E(DIHE)=646.856 E(IMPR)=102.990 E(VDW )=1916.067 E(ELEC)=-25989.333 | | E(HARM)=1162.092 E(CDIH)=9.748 E(NCS )=0.000 E(NOE )=77.313 | | 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)=61.356 E(kin)=99.522 temperature=5.669 | | Etotal =131.773 grad(E)=0.867 E(BOND)=105.983 E(ANGL)=64.626 | | E(DIHE)=2.763 E(IMPR)=5.412 E(VDW )=23.270 E(ELEC)=98.789 | | E(HARM)=28.134 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=6.609 | | E(COUP)=0.000 E(CARB)=0.000 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)=-13448.878 E(kin)=5148.719 temperature=293.260 | | Etotal =-18597.597 grad(E)=26.602 E(BOND)=2135.499 E(ANGL)=1396.230 | | E(DIHE)=643.753 E(IMPR)=97.263 E(VDW )=1882.874 E(ELEC)=-25960.024 | | E(HARM)=1120.928 E(CDIH)=9.548 E(NCS )=0.000 E(NOE )=76.332 | | E(COUP)=0.000 E(CARB)=0.000 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)=760.026 E(kin)=303.754 temperature=17.301 | | Etotal =563.623 grad(E)=1.350 E(BOND)=147.111 E(ANGL)=105.303 | | E(DIHE)=8.327 E(IMPR)=6.392 E(VDW )=49.500 E(ELEC)=231.450 | | E(HARM)=217.186 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=4.790 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.67942 -24.36316 -39.35590 velocity [A/ps] : 0.00733 0.01670 0.01362 ang. mom. [amu A/ps] : 35614.29818 186930.46033 43028.10020 kin. ener. [Kcal/mol] : 0.18233 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: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.67942 -24.36316 -39.35590 velocity [A/ps] : 0.04506 -0.03315 -0.02547 ang. mom. [amu A/ps] : 237108.76464 120913.95325 270613.33869 kin. ener. [Kcal/mol] : 1.32956 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.67942 -24.36316 -39.35590 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)=-13034.955 E(kin)=6961.031 temperature=396.486 | | Etotal =-19995.986 grad(E)=24.651 E(BOND)=1960.719 E(ANGL)=1288.770 | | E(DIHE)=641.514 E(IMPR)=91.271 E(VDW )=1908.277 E(ELEC)=-25963.863 | | E(HARM)=0.000 E(CDIH)=8.400 E(NCS )=0.000 E(NOE )=68.927 | | 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 770910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9150.875 E(kin)=6849.228 temperature=390.118 | | Etotal =-16000.104 grad(E)=31.607 E(BOND)=2823.584 E(ANGL)=1804.905 | | E(DIHE)=665.547 E(IMPR)=118.733 E(VDW )=1731.467 E(ELEC)=-24888.842 | | E(HARM)=1641.764 E(CDIH)=17.386 E(NCS )=0.000 E(NOE )=85.353 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10793.520 E(kin)=6384.275 temperature=363.635 | | Etotal =-17177.794 grad(E)=29.634 E(BOND)=2522.481 E(ANGL)=1659.963 | | E(DIHE)=649.424 E(IMPR)=103.598 E(VDW )=1931.594 E(ELEC)=-25495.529 | | E(HARM)=1357.975 E(CDIH)=13.696 E(NCS )=0.000 E(NOE )=79.003 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1297.150 E(kin)=306.743 temperature=17.471 | | Etotal =1140.975 grad(E)=1.680 E(BOND)=199.058 E(ANGL)=154.549 | | E(DIHE)=6.994 E(IMPR)=8.918 E(VDW )=127.825 E(ELEC)=405.219 | | E(HARM)=572.835 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=5.110 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9408.731 E(kin)=7103.026 temperature=404.573 | | Etotal =-16511.756 grad(E)=31.428 E(BOND)=2739.173 E(ANGL)=1893.162 | | E(DIHE)=670.673 E(IMPR)=123.519 E(VDW )=1962.472 E(ELEC)=-25454.833 | | E(HARM)=1475.862 E(CDIH)=10.746 E(NCS )=0.000 E(NOE )=67.470 | | 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)=-9205.511 E(kin)=7073.449 temperature=402.889 | | Etotal =-16278.960 grad(E)=31.418 E(BOND)=2757.172 E(ANGL)=1838.604 | | E(DIHE)=665.252 E(IMPR)=116.175 E(VDW )=1840.110 E(ELEC)=-25109.582 | | E(HARM)=1523.180 E(CDIH)=12.963 E(NCS )=0.000 E(NOE )=77.166 | | 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 50 steps ----------------------- | E(kin)+E(total)=115.102 E(kin)=120.726 temperature=6.876 | | Etotal =180.331 grad(E)=0.639 E(BOND)=114.901 E(ANGL)=64.322 | | E(DIHE)=3.225 E(IMPR)=4.171 E(VDW )=68.142 E(ELEC)=188.849 | | E(HARM)=35.421 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=5.814 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9999.515 E(kin)=6728.862 temperature=383.262 | | Etotal =-16728.377 grad(E)=30.526 E(BOND)=2639.826 E(ANGL)=1749.283 | | E(DIHE)=657.338 E(IMPR)=109.887 E(VDW )=1885.852 E(ELEC)=-25302.555 | | E(HARM)=1440.577 E(CDIH)=13.329 E(NCS )=0.000 E(NOE )=78.085 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1215.881 E(kin)=416.021 temperature=23.696 | | Etotal =932.281 grad(E)=1.553 E(BOND)=200.457 E(ANGL)=148.289 | | E(DIHE)=9.607 E(IMPR)=9.381 E(VDW )=112.177 E(ELEC)=370.368 | | E(HARM)=414.150 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=5.550 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9423.254 E(kin)=6836.689 temperature=389.403 | | Etotal =-16259.943 grad(E)=31.792 E(BOND)=2750.359 E(ANGL)=1894.962 | | E(DIHE)=662.972 E(IMPR)=119.099 E(VDW )=1930.959 E(ELEC)=-25224.604 | | E(HARM)=1516.132 E(CDIH)=10.098 E(NCS )=0.000 E(NOE )=80.083 | | 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)=-9485.239 E(kin)=7018.511 temperature=399.760 | | Etotal =-16503.750 grad(E)=31.052 E(BOND)=2714.337 E(ANGL)=1792.010 | | E(DIHE)=664.478 E(IMPR)=110.612 E(VDW )=1913.735 E(ELEC)=-25307.835 | | E(HARM)=1518.101 E(CDIH)=10.944 E(NCS )=0.000 E(NOE )=79.868 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.557 E(kin)=112.340 temperature=6.399 | | Etotal =114.101 grad(E)=0.650 E(BOND)=112.148 E(ANGL)=58.178 | | E(DIHE)=5.217 E(IMPR)=7.644 E(VDW )=27.121 E(ELEC)=75.065 | | E(HARM)=23.526 E(CDIH)=2.762 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)=-9828.090 E(kin)=6825.412 temperature=388.761 | | Etotal =-16653.501 grad(E)=30.701 E(BOND)=2664.663 E(ANGL)=1763.525 | | E(DIHE)=659.718 E(IMPR)=110.128 E(VDW )=1895.147 E(ELEC)=-25304.315 | | E(HARM)=1466.419 E(CDIH)=12.534 E(NCS )=0.000 E(NOE )=78.679 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1022.087 E(kin)=371.797 temperature=21.177 | | Etotal =771.352 grad(E)=1.345 E(BOND)=179.485 E(ANGL)=127.254 | | E(DIHE)=9.052 E(IMPR)=8.847 E(VDW )=93.846 E(ELEC)=305.504 | | E(HARM)=340.392 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=5.732 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 771471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9523.037 E(kin)=7312.419 temperature=416.500 | | Etotal =-16835.456 grad(E)=29.984 E(BOND)=2530.327 E(ANGL)=1736.455 | | E(DIHE)=653.827 E(IMPR)=106.552 E(VDW )=1904.446 E(ELEC)=-25306.889 | | E(HARM)=1447.652 E(CDIH)=10.119 E(NCS )=0.000 E(NOE )=82.055 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9425.811 E(kin)=7049.159 temperature=401.505 | | Etotal =-16474.970 grad(E)=31.134 E(BOND)=2718.300 E(ANGL)=1822.738 | | E(DIHE)=661.296 E(IMPR)=110.974 E(VDW )=1956.025 E(ELEC)=-25331.154 | | E(HARM)=1499.755 E(CDIH)=10.141 E(NCS )=0.000 E(NOE )=76.955 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.872 E(kin)=88.203 temperature=5.024 | | Etotal =106.519 grad(E)=0.548 E(BOND)=116.803 E(ANGL)=58.059 | | E(DIHE)=2.911 E(IMPR)=6.157 E(VDW )=22.907 E(ELEC)=102.829 | | E(HARM)=13.579 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=5.812 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9727.520 E(kin)=6881.348 temperature=391.947 | | Etotal =-16608.869 grad(E)=30.809 E(BOND)=2678.072 E(ANGL)=1778.329 | | E(DIHE)=660.113 E(IMPR)=110.340 E(VDW )=1910.366 E(ELEC)=-25311.025 | | E(HARM)=1474.753 E(CDIH)=11.936 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=902.373 E(kin)=339.126 temperature=19.316 | | Etotal =674.575 grad(E)=1.211 E(BOND)=167.664 E(ANGL)=116.813 | | E(DIHE)=8.002 E(IMPR)=8.265 E(VDW )=86.205 E(ELEC)=269.774 | | E(HARM)=295.220 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=5.801 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68073 -24.36678 -39.35605 velocity [A/ps] : -0.01598 -0.04451 0.02320 ang. mom. [amu A/ps] : 96849.85187 -34648.25709 120118.20162 kin. ener. [Kcal/mol] : 0.97666 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: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68073 -24.36678 -39.35605 velocity [A/ps] : 0.03673 -0.01120 0.01336 ang. mom. [amu A/ps] : 513497.44731 25916.66985 -68332.58499 kin. ener. [Kcal/mol] : 0.58171 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68073 -24.36678 -39.35605 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)=-9530.631 E(kin)=8752.477 temperature=498.523 | | Etotal =-18283.108 grad(E)=29.497 E(BOND)=2530.327 E(ANGL)=1736.455 | | E(DIHE)=653.827 E(IMPR)=106.552 E(VDW )=1904.446 E(ELEC)=-25306.889 | | E(HARM)=0.000 E(CDIH)=10.119 E(NCS )=0.000 E(NOE )=82.055 | | 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 770581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5237.376 E(kin)=8533.493 temperature=486.050 | | Etotal =-13770.870 grad(E)=35.920 E(BOND)=3442.018 E(ANGL)=2234.085 | | E(DIHE)=681.835 E(IMPR)=145.808 E(VDW )=1627.557 E(ELEC)=-24087.692 | | E(HARM)=2072.249 E(CDIH)=18.272 E(NCS )=0.000 E(NOE )=94.999 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7189.921 E(kin)=8070.184 temperature=459.661 | | Etotal =-15260.105 grad(E)=33.784 E(BOND)=3051.820 E(ANGL)=2109.574 | | E(DIHE)=668.639 E(IMPR)=118.109 E(VDW )=1833.726 E(ELEC)=-24761.718 | | E(HARM)=1622.209 E(CDIH)=13.888 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1424.739 E(kin)=292.273 temperature=16.647 | | Etotal =1315.801 grad(E)=1.674 E(BOND)=209.834 E(ANGL)=170.767 | | E(DIHE)=7.045 E(IMPR)=13.904 E(VDW )=138.811 E(ELEC)=471.366 | | E(HARM)=684.795 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=6.882 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 769860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5619.009 E(kin)=8733.018 temperature=497.414 | | Etotal =-14352.027 grad(E)=36.492 E(BOND)=3383.288 E(ANGL)=2382.947 | | E(DIHE)=680.930 E(IMPR)=136.073 E(VDW )=1929.861 E(ELEC)=-24783.744 | | E(HARM)=1827.521 E(CDIH)=14.114 E(NCS )=0.000 E(NOE )=76.983 | | 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)=-5289.371 E(kin)=8849.522 temperature=504.050 | | Etotal =-14138.893 grad(E)=35.785 E(BOND)=3343.604 E(ANGL)=2297.088 | | E(DIHE)=680.886 E(IMPR)=133.729 E(VDW )=1761.476 E(ELEC)=-24331.069 | | E(HARM)=1873.126 E(CDIH)=15.803 E(NCS )=0.000 E(NOE )=86.464 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=186.805 E(kin)=148.188 temperature=8.440 | | Etotal =266.400 grad(E)=0.853 E(BOND)=117.362 E(ANGL)=94.057 | | E(DIHE)=4.480 E(IMPR)=6.881 E(VDW )=112.498 E(ELEC)=229.384 | | E(HARM)=88.726 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=8.653 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6239.646 E(kin)=8459.853 temperature=481.855 | | Etotal =-14699.499 grad(E)=34.785 E(BOND)=3197.712 E(ANGL)=2203.331 | | E(DIHE)=674.762 E(IMPR)=125.919 E(VDW )=1797.601 E(ELEC)=-24546.394 | | E(HARM)=1747.668 E(CDIH)=14.845 E(NCS )=0.000 E(NOE )=85.057 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1391.191 E(kin)=453.358 temperature=25.822 | | Etotal =1102.465 grad(E)=1.663 E(BOND)=224.024 E(ANGL)=166.717 | | E(DIHE)=8.506 E(IMPR)=13.466 E(VDW )=131.404 E(ELEC)=428.680 | | E(HARM)=504.131 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=7.944 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5506.490 E(kin)=8698.863 temperature=495.469 | | Etotal =-14205.354 grad(E)=35.436 E(BOND)=3260.384 E(ANGL)=2318.553 | | E(DIHE)=671.062 E(IMPR)=134.964 E(VDW )=1846.565 E(ELEC)=-24361.466 | | E(HARM)=1827.670 E(CDIH)=12.980 E(NCS )=0.000 E(NOE )=83.933 | | 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)=-5611.804 E(kin)=8755.388 temperature=498.688 | | Etotal =-14367.192 grad(E)=35.452 E(BOND)=3279.700 E(ANGL)=2262.280 | | E(DIHE)=675.609 E(IMPR)=123.024 E(VDW )=1887.585 E(ELEC)=-24522.230 | | E(HARM)=1826.421 E(CDIH)=16.226 E(NCS )=0.000 E(NOE )=84.193 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.466 E(kin)=101.508 temperature=5.782 | | Etotal =125.697 grad(E)=0.682 E(BOND)=123.549 E(ANGL)=91.037 | | E(DIHE)=3.500 E(IMPR)=6.256 E(VDW )=27.235 E(ELEC)=108.251 | | E(HARM)=14.255 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=7.610 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6030.365 E(kin)=8558.365 temperature=487.466 | | Etotal =-14588.730 grad(E)=35.007 E(BOND)=3225.041 E(ANGL)=2222.980 | | E(DIHE)=675.045 E(IMPR)=124.954 E(VDW )=1827.595 E(ELEC)=-24538.339 | | E(HARM)=1773.919 E(CDIH)=15.306 E(NCS )=0.000 E(NOE )=84.769 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1174.330 E(kin)=399.833 temperature=22.774 | | Etotal =916.566 grad(E)=1.448 E(BOND)=200.099 E(ANGL)=148.541 | | E(DIHE)=7.244 E(IMPR)=11.653 E(VDW )=116.439 E(ELEC)=355.734 | | E(HARM)=413.374 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=7.845 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5738.055 E(kin)=9191.151 temperature=523.508 | | Etotal =-14929.206 grad(E)=33.832 E(BOND)=3001.663 E(ANGL)=2127.993 | | E(DIHE)=657.738 E(IMPR)=123.755 E(VDW )=1967.266 E(ELEC)=-24593.949 | | E(HARM)=1680.524 E(CDIH)=15.378 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)=-5546.522 E(kin)=8828.836 temperature=502.872 | | Etotal =-14375.358 grad(E)=35.431 E(BOND)=3271.116 E(ANGL)=2261.805 | | E(DIHE)=668.408 E(IMPR)=128.078 E(VDW )=1907.587 E(ELEC)=-24536.616 | | E(HARM)=1821.196 E(CDIH)=13.150 E(NCS )=0.000 E(NOE )=89.919 | | 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)=80.238 E(kin)=123.105 temperature=7.012 | | Etotal =171.099 grad(E)=0.794 E(BOND)=128.981 E(ANGL)=75.790 | | E(DIHE)=5.736 E(IMPR)=7.217 E(VDW )=44.023 E(ELEC)=136.014 | | E(HARM)=49.312 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=4.286 | | E(COUP)=0.000 E(CARB)=0.000 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)=-5909.405 E(kin)=8625.982 temperature=491.318 | | Etotal =-14535.387 grad(E)=35.113 E(BOND)=3236.560 E(ANGL)=2232.687 | | E(DIHE)=673.385 E(IMPR)=125.735 E(VDW )=1847.593 E(ELEC)=-24537.908 | | E(HARM)=1785.738 E(CDIH)=14.767 E(NCS )=0.000 E(NOE )=86.057 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1039.130 E(kin)=370.682 temperature=21.113 | | Etotal =803.694 grad(E)=1.328 E(BOND)=185.975 E(ANGL)=135.155 | | E(DIHE)=7.473 E(IMPR)=10.803 E(VDW )=108.870 E(ELEC)=315.492 | | E(HARM)=359.424 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=7.465 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 velocity [A/ps] : 0.03123 0.00319 0.00153 ang. mom. [amu A/ps] : 302722.05229 -49503.31420-111037.25634 kin. ener. [Kcal/mol] : 0.34761 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: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5890 SELRPN: 0 atoms have been selected out of 5890 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 velocity [A/ps] : -0.03028 0.04958 0.00974 ang. mom. [amu A/ps] : -31261.22646 -42607.24875 -28678.12824 kin. ener. [Kcal/mol] : 1.22127 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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 14968 exclusions, 5043 interactions(1-4) and 9925 GB exclusions NBONDS: found 770302 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)=-6505.446 E(kin)=8788.808 temperature=500.592 | | Etotal =-15294.254 grad(E)=33.367 E(BOND)=3001.663 E(ANGL)=2127.993 | | E(DIHE)=1973.214 E(IMPR)=123.755 E(VDW )=1967.266 E(ELEC)=-24593.949 | | E(HARM)=0.000 E(CDIH)=15.378 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 | ------------------------------------------------------------------------------- NBONDS: found 770493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5200.999 E(kin)=8615.354 temperature=490.712 | | Etotal =-13816.353 grad(E)=34.821 E(BOND)=3103.858 E(ANGL)=2485.925 | | E(DIHE)=1835.614 E(IMPR)=155.595 E(VDW )=1544.800 E(ELEC)=-23032.209 | | E(HARM)=0.000 E(CDIH)=10.921 E(NCS )=0.000 E(NOE )=79.142 | | 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)=-5849.112 E(kin)=8612.684 temperature=490.560 | | Etotal =-14461.796 grad(E)=34.212 E(BOND)=3132.155 E(ANGL)=2353.560 | | E(DIHE)=1889.270 E(IMPR)=148.180 E(VDW )=1884.594 E(ELEC)=-23978.626 | | E(HARM)=0.000 E(CDIH)=18.802 E(NCS )=0.000 E(NOE )=90.269 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=427.423 E(kin)=110.386 temperature=6.287 | | Etotal =438.261 grad(E)=0.667 E(BOND)=106.811 E(ANGL)=94.303 | | E(DIHE)=31.815 E(IMPR)=15.548 E(VDW )=188.211 E(ELEC)=512.633 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=6.682 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 766612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4384.917 E(kin)=8639.412 temperature=492.083 | | Etotal =-13024.329 grad(E)=36.296 E(BOND)=3183.825 E(ANGL)=2657.154 | | E(DIHE)=1862.359 E(IMPR)=184.183 E(VDW )=681.105 E(ELEC)=-21700.053 | | E(HARM)=0.000 E(CDIH)=18.863 E(NCS )=0.000 E(NOE )=88.234 | | 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)=-4793.393 E(kin)=8684.340 temperature=494.642 | | Etotal =-13477.733 grad(E)=35.148 E(BOND)=3206.239 E(ANGL)=2544.141 | | E(DIHE)=1849.118 E(IMPR)=165.846 E(VDW )=1067.700 E(ELEC)=-22417.654 | | E(HARM)=0.000 E(CDIH)=17.999 E(NCS )=0.000 E(NOE )=88.878 | | 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 50 steps ----------------------- | E(kin)+E(total)=203.051 E(kin)=96.958 temperature=5.523 | | Etotal =233.517 grad(E)=0.703 E(BOND)=108.506 E(ANGL)=81.386 | | E(DIHE)=8.637 E(IMPR)=8.102 E(VDW )=236.441 E(ELEC)=383.796 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=9.006 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5321.252 E(kin)=8648.512 temperature=492.601 | | Etotal =-13969.764 grad(E)=34.680 E(BOND)=3169.197 E(ANGL)=2448.850 | | E(DIHE)=1869.194 E(IMPR)=157.013 E(VDW )=1476.147 E(ELEC)=-23198.140 | | E(HARM)=0.000 E(CDIH)=18.400 E(NCS )=0.000 E(NOE )=89.574 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=624.977 E(kin)=109.893 temperature=6.259 | | Etotal =604.480 grad(E)=0.830 E(BOND)=113.856 E(ANGL)=129.764 | | E(DIHE)=30.764 E(IMPR)=15.222 E(VDW )=460.970 E(ELEC)=902.333 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=7.960 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 757058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3840.794 E(kin)=8693.062 temperature=495.138 | | Etotal =-12533.856 grad(E)=36.984 E(BOND)=3227.523 E(ANGL)=2817.593 | | E(DIHE)=1881.180 E(IMPR)=179.355 E(VDW )=582.442 E(ELEC)=-21342.204 | | E(HARM)=0.000 E(CDIH)=33.595 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4014.180 E(kin)=8716.171 temperature=496.455 | | Etotal =-12730.351 grad(E)=35.898 E(BOND)=3275.280 E(ANGL)=2694.287 | | E(DIHE)=1880.098 E(IMPR)=188.247 E(VDW )=621.962 E(ELEC)=-21512.668 | | E(HARM)=0.000 E(CDIH)=25.843 E(NCS )=0.000 E(NOE )=96.600 | | 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)=162.105 E(kin)=102.771 temperature=5.854 | | Etotal =151.303 grad(E)=0.682 E(BOND)=94.703 E(ANGL)=86.327 | | E(DIHE)=12.467 E(IMPR)=6.776 E(VDW )=18.920 E(ELEC)=110.164 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=7.499 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4885.562 E(kin)=8671.065 temperature=493.886 | | Etotal =-13556.627 grad(E)=35.086 E(BOND)=3204.558 E(ANGL)=2530.663 | | E(DIHE)=1872.829 E(IMPR)=167.424 E(VDW )=1191.419 E(ELEC)=-22636.316 | | E(HARM)=0.000 E(CDIH)=20.881 E(NCS )=0.000 E(NOE )=91.916 | | 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 150 steps ----------------------- | E(kin)+E(total)=805.487 E(kin)=112.201 temperature=6.391 | | Etotal =769.801 grad(E)=0.971 E(BOND)=118.880 E(ANGL)=164.610 | | E(DIHE)=26.631 E(IMPR)=19.661 E(VDW )=551.291 E(ELEC)=1085.422 | | E(HARM)=0.000 E(CDIH)=6.397 E(NCS )=0.000 E(NOE )=8.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3806.428 E(kin)=8799.365 temperature=501.193 | | Etotal =-12605.793 grad(E)=35.876 E(BOND)=3175.169 E(ANGL)=2739.207 | | E(DIHE)=1896.560 E(IMPR)=185.548 E(VDW )=550.706 E(ELEC)=-21270.953 | | E(HARM)=0.000 E(CDIH)=12.383 E(NCS )=0.000 E(NOE )=105.586 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3796.208 E(kin)=8775.922 temperature=499.858 | | Etotal =-12572.129 grad(E)=36.069 E(BOND)=3303.025 E(ANGL)=2696.904 | | E(DIHE)=1891.344 E(IMPR)=190.245 E(VDW )=582.289 E(ELEC)=-21344.726 | | E(HARM)=0.000 E(CDIH)=23.058 E(NCS )=0.000 E(NOE )=85.730 | | 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)=26.843 E(kin)=102.615 temperature=5.845 | | Etotal =110.897 grad(E)=0.817 E(BOND)=90.136 E(ANGL)=82.304 | | E(DIHE)=10.646 E(IMPR)=5.921 E(VDW )=26.977 E(ELEC)=69.451 | | E(HARM)=0.000 E(CDIH)=6.220 E(NCS )=0.000 E(NOE )=13.452 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4613.223 E(kin)=8697.279 temperature=495.379 | | Etotal =-13310.502 grad(E)=35.332 E(BOND)=3229.175 E(ANGL)=2572.223 | | E(DIHE)=1877.458 E(IMPR)=173.129 E(VDW )=1039.136 E(ELEC)=-22313.418 | | E(HARM)=0.000 E(CDIH)=21.425 E(NCS )=0.000 E(NOE )=90.369 | | 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 200 steps ----------------------- | E(kin)+E(total)=842.195 E(kin)=118.894 temperature=6.772 | | Etotal =793.254 grad(E)=1.027 E(BOND)=120.202 E(ANGL)=164.917 | | E(DIHE)=24.990 E(IMPR)=19.908 E(VDW )=545.612 E(ELEC)=1094.349 | | E(HARM)=0.000 E(CDIH)=6.422 E(NCS )=0.000 E(NOE )=10.314 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 737762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3637.477 E(kin)=8768.388 temperature=499.429 | | Etotal =-12405.865 grad(E)=35.966 E(BOND)=3371.057 E(ANGL)=2683.756 | | E(DIHE)=1874.167 E(IMPR)=166.261 E(VDW )=612.439 E(ELEC)=-21224.595 | | E(HARM)=0.000 E(CDIH)=22.268 E(NCS )=0.000 E(NOE )=88.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3688.192 E(kin)=8755.703 temperature=498.706 | | Etotal =-12443.896 grad(E)=36.177 E(BOND)=3323.282 E(ANGL)=2680.765 | | E(DIHE)=1893.382 E(IMPR)=185.489 E(VDW )=627.165 E(ELEC)=-21268.272 | | E(HARM)=0.000 E(CDIH)=20.468 E(NCS )=0.000 E(NOE )=93.824 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.470 E(kin)=96.466 temperature=5.495 | | Etotal =100.603 grad(E)=0.606 E(BOND)=96.292 E(ANGL)=84.848 | | E(DIHE)=9.756 E(IMPR)=6.925 E(VDW )=43.723 E(ELEC)=85.004 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=3.363 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-4428.217 E(kin)=8708.964 temperature=496.044 | | Etotal =-13137.181 grad(E)=35.501 E(BOND)=3247.996 E(ANGL)=2593.931 | | E(DIHE)=1880.642 E(IMPR)=175.601 E(VDW )=956.742 E(ELEC)=-22104.389 | | E(HARM)=0.000 E(CDIH)=21.234 E(NCS )=0.000 E(NOE )=91.060 | | 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 250 steps ----------------------- | E(kin)+E(total)=839.605 E(kin)=117.115 temperature=6.671 | | Etotal =790.940 grad(E)=1.016 E(BOND)=121.779 E(ANGL)=158.376 | | E(DIHE)=23.648 E(IMPR)=18.738 E(VDW )=515.453 E(ELEC)=1065.034 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=9.449 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 731483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3558.260 E(kin)=8803.355 temperature=501.420 | | Etotal =-12361.615 grad(E)=35.813 E(BOND)=3360.792 E(ANGL)=2643.478 | | E(DIHE)=1861.706 E(IMPR)=183.870 E(VDW )=627.376 E(ELEC)=-21150.454 | | E(HARM)=0.000 E(CDIH)=19.125 E(NCS )=0.000 E(NOE )=92.493 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3581.187 E(kin)=8769.313 temperature=499.481 | | Etotal =-12350.500 grad(E)=36.250 E(BOND)=3319.326 E(ANGL)=2684.589 | | E(DIHE)=1881.310 E(IMPR)=189.982 E(VDW )=596.753 E(ELEC)=-21140.929 | | E(HARM)=0.000 E(CDIH)=21.588 E(NCS )=0.000 E(NOE )=96.880 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.112 E(kin)=59.697 temperature=3.400 | | Etotal =69.687 grad(E)=0.471 E(BOND)=77.905 E(ANGL)=62.979 | | E(DIHE)=10.983 E(IMPR)=9.848 E(VDW )=32.186 E(ELEC)=81.245 | | E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=14.652 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-4287.045 E(kin)=8719.022 temperature=496.617 | | Etotal =-13006.068 grad(E)=35.626 E(BOND)=3259.885 E(ANGL)=2609.041 | | E(DIHE)=1880.754 E(IMPR)=177.998 E(VDW )=896.744 E(ELEC)=-21943.813 | | E(HARM)=0.000 E(CDIH)=21.293 E(NCS )=0.000 E(NOE )=92.030 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=829.021 E(kin)=111.936 temperature=6.376 | | Etotal =779.798 grad(E)=0.988 E(BOND)=118.645 E(ANGL)=150.682 | | E(DIHE)=22.049 E(IMPR)=18.370 E(VDW )=489.471 E(ELEC)=1036.954 | | E(HARM)=0.000 E(CDIH)=6.040 E(NCS )=0.000 E(NOE )=10.718 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 726477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3637.345 E(kin)=8843.623 temperature=503.714 | | Etotal =-12480.968 grad(E)=35.747 E(BOND)=3287.471 E(ANGL)=2640.545 | | E(DIHE)=1855.636 E(IMPR)=177.724 E(VDW )=613.097 E(ELEC)=-21172.347 | | E(HARM)=0.000 E(CDIH)=22.975 E(NCS )=0.000 E(NOE )=93.932 | | 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)=-3605.739 E(kin)=8789.305 temperature=500.620 | | Etotal =-12395.044 grad(E)=36.192 E(BOND)=3317.389 E(ANGL)=2674.432 | | E(DIHE)=1846.066 E(IMPR)=182.188 E(VDW )=642.672 E(ELEC)=-21174.237 | | E(HARM)=0.000 E(CDIH)=22.410 E(NCS )=0.000 E(NOE )=94.034 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.882 E(kin)=67.172 temperature=3.826 | | Etotal =70.742 grad(E)=0.443 E(BOND)=97.526 E(ANGL)=55.768 | | E(DIHE)=11.950 E(IMPR)=5.291 E(VDW )=31.550 E(ELEC)=62.739 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=5.594 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-4189.716 E(kin)=8729.063 temperature=497.189 | | Etotal =-12918.779 grad(E)=35.706 E(BOND)=3268.100 E(ANGL)=2618.383 | | E(DIHE)=1875.798 E(IMPR)=178.597 E(VDW )=860.448 E(ELEC)=-21833.873 | | E(HARM)=0.000 E(CDIH)=21.453 E(NCS )=0.000 E(NOE )=92.317 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=803.763 E(kin)=109.495 temperature=6.237 | | Etotal =753.424 grad(E)=0.950 E(BOND)=117.598 E(ANGL)=142.931 | | E(DIHE)=24.176 E(IMPR)=17.188 E(VDW )=461.955 E(ELEC)=997.369 | | E(HARM)=0.000 E(CDIH)=5.962 E(NCS )=0.000 E(NOE )=10.170 | | 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 722678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3565.624 E(kin)=8810.519 temperature=501.829 | | Etotal =-12376.143 grad(E)=35.935 E(BOND)=3403.298 E(ANGL)=2578.183 | | E(DIHE)=1862.940 E(IMPR)=172.878 E(VDW )=664.983 E(ELEC)=-21169.451 | | E(HARM)=0.000 E(CDIH)=21.392 E(NCS )=0.000 E(NOE )=89.634 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3575.446 E(kin)=8769.438 temperature=499.489 | | Etotal =-12344.885 grad(E)=36.144 E(BOND)=3303.828 E(ANGL)=2687.438 | | E(DIHE)=1856.357 E(IMPR)=179.536 E(VDW )=627.113 E(ELEC)=-21108.117 | | E(HARM)=0.000 E(CDIH)=15.700 E(NCS )=0.000 E(NOE )=93.261 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.920 E(kin)=70.256 temperature=4.002 | | Etotal =76.742 grad(E)=0.457 E(BOND)=76.388 E(ANGL)=64.737 | | E(DIHE)=4.652 E(IMPR)=6.203 E(VDW )=18.184 E(ELEC)=58.027 | | E(HARM)=0.000 E(CDIH)=4.046 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4112.932 E(kin)=8734.109 temperature=497.476 | | Etotal =-12847.042 grad(E)=35.761 E(BOND)=3272.566 E(ANGL)=2627.014 | | E(DIHE)=1873.368 E(IMPR)=178.714 E(VDW )=831.281 E(ELEC)=-21743.154 | | E(HARM)=0.000 E(CDIH)=20.734 E(NCS )=0.000 E(NOE )=92.435 | | 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 400 steps ----------------------- | E(kin)+E(total)=778.936 E(kin)=106.235 temperature=6.051 | | Etotal =730.377 grad(E)=0.915 E(BOND)=113.885 E(ANGL)=137.554 | | E(DIHE)=23.568 E(IMPR)=16.229 E(VDW )=439.002 E(ELEC)=963.552 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=9.893 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 719577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3494.866 E(kin)=8783.905 temperature=500.313 | | Etotal =-12278.771 grad(E)=35.808 E(BOND)=3361.645 E(ANGL)=2665.511 | | E(DIHE)=1849.794 E(IMPR)=185.714 E(VDW )=660.107 E(ELEC)=-21133.043 | | E(HARM)=0.000 E(CDIH)=19.697 E(NCS )=0.000 E(NOE )=111.803 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3505.025 E(kin)=8769.664 temperature=499.501 | | Etotal =-12274.689 grad(E)=36.204 E(BOND)=3318.964 E(ANGL)=2663.038 | | E(DIHE)=1847.965 E(IMPR)=180.444 E(VDW )=625.576 E(ELEC)=-21029.583 | | E(HARM)=0.000 E(CDIH)=19.849 E(NCS )=0.000 E(NOE )=99.058 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.982 E(kin)=60.715 temperature=3.458 | | Etotal =60.843 grad(E)=0.319 E(BOND)=83.059 E(ANGL)=58.183 | | E(DIHE)=7.814 E(IMPR)=6.993 E(VDW )=37.469 E(ELEC)=84.795 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=11.247 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4045.387 E(kin)=8738.060 temperature=497.701 | | Etotal =-12783.447 grad(E)=35.810 E(BOND)=3277.721 E(ANGL)=2631.017 | | E(DIHE)=1870.546 E(IMPR)=178.907 E(VDW )=808.425 E(ELEC)=-21663.868 | | E(HARM)=0.000 E(CDIH)=20.635 E(NCS )=0.000 E(NOE )=93.171 | | 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 450 steps ----------------------- | E(kin)+E(total)=758.876 E(kin)=102.792 temperature=5.855 | | Etotal =712.000 grad(E)=0.880 E(BOND)=111.838 E(ANGL)=131.617 | | E(DIHE)=23.754 E(IMPR)=15.487 E(VDW )=419.100 E(ELEC)=936.142 | | E(HARM)=0.000 E(CDIH)=5.860 E(NCS )=0.000 E(NOE )=10.265 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 718285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3437.041 E(kin)=8636.792 temperature=491.933 | | Etotal =-12073.833 grad(E)=36.616 E(BOND)=3490.215 E(ANGL)=2705.207 | | E(DIHE)=1844.548 E(IMPR)=169.557 E(VDW )=698.347 E(ELEC)=-21107.272 | | E(HARM)=0.000 E(CDIH)=26.110 E(NCS )=0.000 E(NOE )=99.455 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3459.951 E(kin)=8769.485 temperature=499.491 | | Etotal =-12229.436 grad(E)=36.198 E(BOND)=3306.405 E(ANGL)=2654.343 | | E(DIHE)=1862.340 E(IMPR)=177.254 E(VDW )=633.453 E(ELEC)=-20984.519 | | E(HARM)=0.000 E(CDIH)=22.792 E(NCS )=0.000 E(NOE )=98.497 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.796 E(kin)=71.138 temperature=4.052 | | Etotal =73.100 grad(E)=0.354 E(BOND)=91.830 E(ANGL)=48.654 | | E(DIHE)=13.159 E(IMPR)=6.630 E(VDW )=43.306 E(ELEC)=84.002 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=10.646 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3986.843 E(kin)=8741.202 temperature=497.880 | | Etotal =-12728.046 grad(E)=35.849 E(BOND)=3280.589 E(ANGL)=2633.350 | | E(DIHE)=1869.725 E(IMPR)=178.741 E(VDW )=790.928 E(ELEC)=-21595.933 | | E(HARM)=0.000 E(CDIH)=20.851 E(NCS )=0.000 E(NOE )=93.703 | | 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 500 steps ----------------------- | E(kin)+E(total)=741.082 E(kin)=100.522 temperature=5.725 | | Etotal =695.994 grad(E)=0.851 E(BOND)=110.337 E(ANGL)=126.002 | | E(DIHE)=23.048 E(IMPR)=14.850 E(VDW )=401.277 E(ELEC)=911.574 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=10.427 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 717542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3346.646 E(kin)=8714.703 temperature=496.371 | | Etotal =-12061.349 grad(E)=36.719 E(BOND)=3433.934 E(ANGL)=2767.453 | | E(DIHE)=1821.624 E(IMPR)=177.137 E(VDW )=639.028 E(ELEC)=-21026.818 | | E(HARM)=0.000 E(CDIH)=22.360 E(NCS )=0.000 E(NOE )=103.932 | | 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)=-3395.989 E(kin)=8769.958 temperature=499.518 | | Etotal =-12165.948 grad(E)=36.305 E(BOND)=3328.139 E(ANGL)=2681.761 | | E(DIHE)=1840.417 E(IMPR)=181.422 E(VDW )=662.823 E(ELEC)=-20987.949 | | E(HARM)=0.000 E(CDIH)=22.594 E(NCS )=0.000 E(NOE )=104.845 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.701 E(kin)=55.115 temperature=3.139 | | Etotal =59.817 grad(E)=0.320 E(BOND)=72.490 E(ANGL)=53.511 | | E(DIHE)=12.865 E(IMPR)=6.915 E(VDW )=41.098 E(ELEC)=64.666 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=9.689 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-3933.129 E(kin)=8743.817 temperature=498.029 | | Etotal =-12676.946 grad(E)=35.891 E(BOND)=3284.912 E(ANGL)=2637.751 | | E(DIHE)=1867.061 E(IMPR)=178.985 E(VDW )=779.282 E(ELEC)=-21540.662 | | E(HARM)=0.000 E(CDIH)=21.009 E(NCS )=0.000 E(NOE )=94.716 | | 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 550 steps ----------------------- | E(kin)+E(total)=726.747 E(kin)=97.624 temperature=5.560 | | Etotal =683.233 grad(E)=0.827 E(BOND)=108.315 E(ANGL)=122.013 | | E(DIHE)=23.853 E(IMPR)=14.332 E(VDW )=384.571 E(ELEC)=886.766 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=10.846 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 718025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3416.352 E(kin)=8708.458 temperature=496.015 | | Etotal =-12124.810 grad(E)=36.639 E(BOND)=3429.459 E(ANGL)=2753.814 | | E(DIHE)=1843.510 E(IMPR)=177.338 E(VDW )=641.188 E(ELEC)=-21081.084 | | E(HARM)=0.000 E(CDIH)=20.014 E(NCS )=0.000 E(NOE )=90.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3427.756 E(kin)=8786.481 temperature=500.459 | | Etotal =-12214.237 grad(E)=36.238 E(BOND)=3321.235 E(ANGL)=2654.625 | | E(DIHE)=1836.516 E(IMPR)=174.969 E(VDW )=708.661 E(ELEC)=-21029.067 | | E(HARM)=0.000 E(CDIH)=20.593 E(NCS )=0.000 E(NOE )=98.231 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.610 E(kin)=58.367 temperature=3.324 | | Etotal =56.068 grad(E)=0.344 E(BOND)=70.277 E(ANGL)=53.741 | | E(DIHE)=4.995 E(IMPR)=6.890 E(VDW )=34.923 E(ELEC)=52.908 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=8.789 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3891.015 E(kin)=8747.372 temperature=498.232 | | Etotal =-12638.387 grad(E)=35.920 E(BOND)=3287.939 E(ANGL)=2639.157 | | E(DIHE)=1864.515 E(IMPR)=178.650 E(VDW )=773.397 E(ELEC)=-21498.029 | | E(HARM)=0.000 E(CDIH)=20.975 E(NCS )=0.000 E(NOE )=95.009 | | 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 600 steps ----------------------- | E(kin)+E(total)=709.734 E(kin)=95.704 temperature=5.451 | | Etotal =666.726 grad(E)=0.804 E(BOND)=106.145 E(ANGL)=117.936 | | E(DIHE)=24.390 E(IMPR)=13.910 E(VDW )=368.853 E(ELEC)=860.844 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=10.734 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 718469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3411.919 E(kin)=8751.887 temperature=498.489 | | Etotal =-12163.806 grad(E)=36.714 E(BOND)=3311.202 E(ANGL)=2717.919 | | E(DIHE)=1866.056 E(IMPR)=179.277 E(VDW )=651.990 E(ELEC)=-21000.588 | | E(HARM)=0.000 E(CDIH)=27.103 E(NCS )=0.000 E(NOE )=83.235 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3460.999 E(kin)=8781.354 temperature=500.167 | | Etotal =-12242.354 grad(E)=36.155 E(BOND)=3295.898 E(ANGL)=2676.890 | | E(DIHE)=1843.905 E(IMPR)=183.083 E(VDW )=642.904 E(ELEC)=-21011.824 | | E(HARM)=0.000 E(CDIH)=24.545 E(NCS )=0.000 E(NOE )=102.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.320 E(kin)=65.321 temperature=3.721 | | Etotal =71.730 grad(E)=0.414 E(BOND)=87.406 E(ANGL)=62.069 | | E(DIHE)=12.506 E(IMPR)=4.166 E(VDW )=16.851 E(ELEC)=62.956 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=9.718 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3857.937 E(kin)=8749.986 temperature=498.381 | | Etotal =-12607.923 grad(E)=35.938 E(BOND)=3288.551 E(ANGL)=2642.059 | | E(DIHE)=1862.930 E(IMPR)=178.991 E(VDW )=763.359 E(ELEC)=-21460.629 | | E(HARM)=0.000 E(CDIH)=21.249 E(NCS )=0.000 E(NOE )=95.566 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=691.512 E(kin)=94.153 temperature=5.363 | | Etotal =649.509 grad(E)=0.783 E(BOND)=104.844 E(ANGL)=115.050 | | E(DIHE)=24.317 E(IMPR)=13.466 E(VDW )=356.115 E(ELEC)=837.340 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=10.832 | | 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 719670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3370.169 E(kin)=8738.132 temperature=497.705 | | Etotal =-12108.301 grad(E)=36.658 E(BOND)=3271.507 E(ANGL)=2784.768 | | E(DIHE)=1841.147 E(IMPR)=164.462 E(VDW )=606.923 E(ELEC)=-20896.544 | | E(HARM)=0.000 E(CDIH)=17.587 E(NCS )=0.000 E(NOE )=101.848 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3432.440 E(kin)=8772.604 temperature=499.669 | | Etotal =-12205.044 grad(E)=36.167 E(BOND)=3301.767 E(ANGL)=2672.949 | | E(DIHE)=1849.912 E(IMPR)=173.559 E(VDW )=672.365 E(ELEC)=-20994.234 | | E(HARM)=0.000 E(CDIH)=22.091 E(NCS )=0.000 E(NOE )=96.549 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.407 E(kin)=61.266 temperature=3.490 | | Etotal =73.148 grad(E)=0.472 E(BOND)=53.309 E(ANGL)=64.002 | | E(DIHE)=8.736 E(IMPR)=6.152 E(VDW )=55.290 E(ELEC)=85.758 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=9.958 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-3827.544 E(kin)=8751.602 temperature=498.473 | | Etotal =-12579.146 grad(E)=35.954 E(BOND)=3289.495 E(ANGL)=2644.266 | | E(DIHE)=1862.000 E(IMPR)=178.603 E(VDW )=756.859 E(ELEC)=-21427.315 | | E(HARM)=0.000 E(CDIH)=21.309 E(NCS )=0.000 E(NOE )=95.636 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=675.351 E(kin)=92.378 temperature=5.262 | | Etotal =634.726 grad(E)=0.768 E(BOND)=102.087 E(ANGL)=112.458 | | E(DIHE)=23.786 E(IMPR)=13.154 E(VDW )=344.278 E(ELEC)=816.094 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=10.775 | | 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 721478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3413.970 E(kin)=8765.984 temperature=499.292 | | Etotal =-12179.954 grad(E)=36.202 E(BOND)=3289.121 E(ANGL)=2736.309 | | E(DIHE)=1832.696 E(IMPR)=178.773 E(VDW )=737.033 E(ELEC)=-21042.523 | | E(HARM)=0.000 E(CDIH)=15.860 E(NCS )=0.000 E(NOE )=72.776 | | 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)=-3407.520 E(kin)=8784.783 temperature=500.363 | | Etotal =-12192.303 grad(E)=36.133 E(BOND)=3292.882 E(ANGL)=2675.450 | | E(DIHE)=1841.945 E(IMPR)=175.369 E(VDW )=683.904 E(ELEC)=-20972.667 | | E(HARM)=0.000 E(CDIH)=19.748 E(NCS )=0.000 E(NOE )=91.067 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.954 E(kin)=73.090 temperature=4.163 | | Etotal =77.174 grad(E)=0.496 E(BOND)=64.953 E(ANGL)=54.944 | | E(DIHE)=12.577 E(IMPR)=6.349 E(VDW )=63.341 E(ELEC)=84.742 | | E(HARM)=0.000 E(CDIH)=5.613 E(NCS )=0.000 E(NOE )=8.627 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-3799.543 E(kin)=8753.814 temperature=498.599 | | Etotal =-12553.356 grad(E)=35.966 E(BOND)=3289.721 E(ANGL)=2646.345 | | E(DIHE)=1860.663 E(IMPR)=178.388 E(VDW )=751.996 E(ELEC)=-21397.005 | | E(HARM)=0.000 E(CDIH)=21.205 E(NCS )=0.000 E(NOE )=95.331 | | 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 750 steps ----------------------- | E(kin)+E(total)=660.841 E(kin)=91.594 temperature=5.217 | | Etotal =621.069 grad(E)=0.754 E(BOND)=100.045 E(ANGL)=109.843 | | E(DIHE)=23.741 E(IMPR)=12.839 E(VDW )=333.502 E(ELEC)=796.837 | | E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=10.706 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 722375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3379.748 E(kin)=8832.063 temperature=503.056 | | Etotal =-12211.811 grad(E)=35.944 E(BOND)=3229.124 E(ANGL)=2737.069 | | E(DIHE)=1871.922 E(IMPR)=189.702 E(VDW )=591.985 E(ELEC)=-20957.696 | | E(HARM)=0.000 E(CDIH)=22.710 E(NCS )=0.000 E(NOE )=103.372 | | 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)=-3406.101 E(kin)=8774.994 temperature=499.805 | | Etotal =-12181.095 grad(E)=36.141 E(BOND)=3287.470 E(ANGL)=2703.239 | | E(DIHE)=1842.258 E(IMPR)=180.135 E(VDW )=674.134 E(ELEC)=-20984.422 | | E(HARM)=0.000 E(CDIH)=21.487 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 50 steps ----------------------- | E(kin)+E(total)=23.499 E(kin)=56.137 temperature=3.197 | | Etotal =63.447 grad(E)=0.427 E(BOND)=54.762 E(ANGL)=46.834 | | E(DIHE)=20.419 E(IMPR)=6.284 E(VDW )=50.756 E(ELEC)=51.342 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=8.190 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3774.953 E(kin)=8755.137 temperature=498.674 | | Etotal =-12530.090 grad(E)=35.977 E(BOND)=3289.580 E(ANGL)=2649.901 | | E(DIHE)=1859.513 E(IMPR)=178.497 E(VDW )=747.129 E(ELEC)=-21371.218 | | E(HARM)=0.000 E(CDIH)=21.223 E(NCS )=0.000 E(NOE )=95.286 | | E(COUP)=0.000 E(CARB)=0.000 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)=646.932 E(kin)=89.935 temperature=5.123 | | Etotal =608.268 grad(E)=0.739 E(BOND)=97.832 E(ANGL)=107.880 | | E(DIHE)=23.965 E(IMPR)=12.537 E(VDW )=323.711 E(ELEC)=778.077 | | E(HARM)=0.000 E(CDIH)=5.682 E(NCS )=0.000 E(NOE )=10.568 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 723812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3331.169 E(kin)=8728.229 temperature=497.141 | | Etotal =-12059.397 grad(E)=35.953 E(BOND)=3301.457 E(ANGL)=2674.471 | | E(DIHE)=1850.228 E(IMPR)=179.883 E(VDW )=735.231 E(ELEC)=-20916.541 | | E(HARM)=0.000 E(CDIH)=14.912 E(NCS )=0.000 E(NOE )=100.962 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3361.956 E(kin)=8770.287 temperature=499.537 | | Etotal =-12132.243 grad(E)=36.096 E(BOND)=3270.066 E(ANGL)=2695.633 | | E(DIHE)=1861.214 E(IMPR)=178.066 E(VDW )=676.315 E(ELEC)=-20928.228 | | E(HARM)=0.000 E(CDIH)=19.981 E(NCS )=0.000 E(NOE )=94.710 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.517 E(kin)=67.254 temperature=3.831 | | Etotal =86.757 grad(E)=0.410 E(BOND)=63.081 E(ANGL)=50.862 | | E(DIHE)=9.977 E(IMPR)=6.565 E(VDW )=29.148 E(ELEC)=55.160 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=7.421 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3750.659 E(kin)=8756.029 temperature=498.725 | | Etotal =-12506.687 grad(E)=35.984 E(BOND)=3288.432 E(ANGL)=2652.591 | | E(DIHE)=1859.613 E(IMPR)=178.471 E(VDW )=742.964 E(ELEC)=-21345.160 | | E(HARM)=0.000 E(CDIH)=21.150 E(NCS )=0.000 E(NOE )=95.252 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=635.243 E(kin)=88.833 temperature=5.060 | | Etotal =597.856 grad(E)=0.724 E(BOND)=96.246 E(ANGL)=105.932 | | E(DIHE)=23.378 E(IMPR)=12.267 E(VDW )=314.567 E(ELEC)=762.126 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=10.410 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 725377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3439.309 E(kin)=8904.885 temperature=507.203 | | Etotal =-12344.194 grad(E)=35.172 E(BOND)=3168.167 E(ANGL)=2588.392 | | E(DIHE)=1842.908 E(IMPR)=174.435 E(VDW )=671.343 E(ELEC)=-20906.739 | | E(HARM)=0.000 E(CDIH)=21.713 E(NCS )=0.000 E(NOE )=95.587 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3372.407 E(kin)=8794.387 temperature=500.910 | | Etotal =-12166.794 grad(E)=36.031 E(BOND)=3255.781 E(ANGL)=2645.416 | | E(DIHE)=1851.643 E(IMPR)=179.770 E(VDW )=680.348 E(ELEC)=-20897.636 | | E(HARM)=0.000 E(CDIH)=19.006 E(NCS )=0.000 E(NOE )=98.877 | | 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)=42.743 E(kin)=64.945 temperature=3.699 | | Etotal =80.490 grad(E)=0.447 E(BOND)=73.114 E(ANGL)=60.325 | | E(DIHE)=12.827 E(IMPR)=4.770 E(VDW )=42.320 E(ELEC)=50.785 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=6.780 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3729.645 E(kin)=8758.160 temperature=498.846 | | Etotal =-12487.804 grad(E)=35.987 E(BOND)=3286.618 E(ANGL)=2652.192 | | E(DIHE)=1859.170 E(IMPR)=178.544 E(VDW )=739.485 E(ELEC)=-21320.298 | | E(HARM)=0.000 E(CDIH)=21.031 E(NCS )=0.000 E(NOE )=95.453 | | 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 900 steps ----------------------- | E(kin)+E(total)=623.477 E(kin)=88.116 temperature=5.019 | | Etotal =586.512 grad(E)=0.712 E(BOND)=95.402 E(ANGL)=103.937 | | E(DIHE)=22.992 E(IMPR)=11.978 E(VDW )=306.203 E(ELEC)=747.809 | | E(HARM)=0.000 E(CDIH)=5.603 E(NCS )=0.000 E(NOE )=10.276 | | 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 725599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3430.931 E(kin)=8807.471 temperature=501.655 | | Etotal =-12238.402 grad(E)=35.690 E(BOND)=3187.747 E(ANGL)=2618.183 | | E(DIHE)=1800.317 E(IMPR)=198.681 E(VDW )=616.503 E(ELEC)=-20774.487 | | E(HARM)=0.000 E(CDIH)=17.732 E(NCS )=0.000 E(NOE )=96.921 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3441.299 E(kin)=8775.678 temperature=499.844 | | Etotal =-12216.977 grad(E)=36.012 E(BOND)=3246.642 E(ANGL)=2655.972 | | E(DIHE)=1827.021 E(IMPR)=186.309 E(VDW )=637.687 E(ELEC)=-20880.307 | | E(HARM)=0.000 E(CDIH)=19.479 E(NCS )=0.000 E(NOE )=90.220 | | 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)=17.829 E(kin)=50.667 temperature=2.886 | | Etotal =55.870 grad(E)=0.378 E(BOND)=47.334 E(ANGL)=47.907 | | E(DIHE)=10.984 E(IMPR)=12.200 E(VDW )=18.617 E(ELEC)=43.153 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=4.863 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3714.469 E(kin)=8759.082 temperature=498.899 | | Etotal =-12473.550 grad(E)=35.988 E(BOND)=3284.514 E(ANGL)=2652.391 | | E(DIHE)=1857.478 E(IMPR)=178.952 E(VDW )=734.127 E(ELEC)=-21297.140 | | E(HARM)=0.000 E(CDIH)=20.949 E(NCS )=0.000 E(NOE )=95.178 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=610.268 E(kin)=86.638 temperature=4.935 | | Etotal =574.206 grad(E)=0.698 E(BOND)=93.915 E(ANGL)=101.764 | | E(DIHE)=23.637 E(IMPR)=12.115 E(VDW )=298.932 E(ELEC)=734.532 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=10.131 | | 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 726565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3421.445 E(kin)=8914.207 temperature=507.734 | | Etotal =-12335.652 grad(E)=35.475 E(BOND)=3162.306 E(ANGL)=2607.409 | | E(DIHE)=1816.004 E(IMPR)=185.800 E(VDW )=623.399 E(ELEC)=-20835.885 | | E(HARM)=0.000 E(CDIH)=15.388 E(NCS )=0.000 E(NOE )=89.927 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3375.138 E(kin)=8780.550 temperature=500.122 | | Etotal =-12155.688 grad(E)=36.029 E(BOND)=3244.867 E(ANGL)=2675.615 | | E(DIHE)=1824.753 E(IMPR)=198.395 E(VDW )=662.400 E(ELEC)=-20872.070 | | E(HARM)=0.000 E(CDIH)=19.661 E(NCS )=0.000 E(NOE )=90.691 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.851 E(kin)=57.649 temperature=3.284 | | Etotal =66.552 grad(E)=0.279 E(BOND)=60.421 E(ANGL)=46.317 | | E(DIHE)=11.240 E(IMPR)=6.594 E(VDW )=30.615 E(ELEC)=60.144 | | E(HARM)=0.000 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=6.865 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3697.502 E(kin)=8760.155 temperature=498.960 | | Etotal =-12457.657 grad(E)=35.990 E(BOND)=3282.532 E(ANGL)=2653.552 | | E(DIHE)=1855.842 E(IMPR)=179.924 E(VDW )=730.541 E(ELEC)=-21275.887 | | E(HARM)=0.000 E(CDIH)=20.885 E(NCS )=0.000 E(NOE )=94.954 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=599.452 E(kin)=85.551 temperature=4.873 | | Etotal =564.135 grad(E)=0.684 E(BOND)=92.932 E(ANGL)=99.855 | | E(DIHE)=24.248 E(IMPR)=12.631 E(VDW )=291.862 E(ELEC)=722.027 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=10.041 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 727172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3392.533 E(kin)=8830.065 temperature=502.942 | | Etotal =-12222.597 grad(E)=35.542 E(BOND)=3161.757 E(ANGL)=2628.518 | | E(DIHE)=1830.628 E(IMPR)=195.139 E(VDW )=610.241 E(ELEC)=-20770.192 | | E(HARM)=0.000 E(CDIH)=29.286 E(NCS )=0.000 E(NOE )=92.026 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3413.131 E(kin)=8772.759 temperature=499.678 | | Etotal =-12185.890 grad(E)=35.978 E(BOND)=3234.619 E(ANGL)=2681.603 | | E(DIHE)=1836.040 E(IMPR)=184.266 E(VDW )=659.774 E(ELEC)=-20898.634 | | E(HARM)=0.000 E(CDIH)=22.926 E(NCS )=0.000 E(NOE )=93.517 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.827 E(kin)=46.791 temperature=2.665 | | Etotal =51.837 grad(E)=0.272 E(BOND)=57.275 E(ANGL)=43.902 | | E(DIHE)=11.283 E(IMPR)=4.677 E(VDW )=40.215 E(ELEC)=60.767 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=10.711 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3683.961 E(kin)=8760.755 temperature=498.994 | | Etotal =-12444.716 grad(E)=35.989 E(BOND)=3280.250 E(ANGL)=2654.888 | | E(DIHE)=1854.899 E(IMPR)=180.131 E(VDW )=727.171 E(ELEC)=-21257.922 | | E(HARM)=0.000 E(CDIH)=20.982 E(NCS )=0.000 E(NOE )=94.885 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=588.160 E(kin)=84.154 temperature=4.793 | | Etotal =553.688 grad(E)=0.670 E(BOND)=92.116 E(ANGL)=98.100 | | E(DIHE)=24.162 E(IMPR)=12.404 E(VDW )=285.362 E(ELEC)=709.316 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=10.079 | | 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 727661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3391.521 E(kin)=8746.013 temperature=498.154 | | Etotal =-12137.534 grad(E)=35.871 E(BOND)=3167.738 E(ANGL)=2671.171 | | E(DIHE)=1829.764 E(IMPR)=204.045 E(VDW )=584.933 E(ELEC)=-20705.455 | | E(HARM)=0.000 E(CDIH)=22.161 E(NCS )=0.000 E(NOE )=88.109 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3394.723 E(kin)=8777.189 temperature=499.930 | | Etotal =-12171.912 grad(E)=35.921 E(BOND)=3221.697 E(ANGL)=2666.024 | | E(DIHE)=1828.405 E(IMPR)=197.006 E(VDW )=613.507 E(ELEC)=-20818.539 | | E(HARM)=0.000 E(CDIH)=21.911 E(NCS )=0.000 E(NOE )=98.077 | | 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)=27.149 E(kin)=56.205 temperature=3.201 | | Etotal =63.761 grad(E)=0.396 E(BOND)=51.942 E(ANGL)=48.543 | | E(DIHE)=9.669 E(IMPR)=5.402 E(VDW )=50.664 E(ELEC)=76.018 | | E(HARM)=0.000 E(CDIH)=6.739 E(NCS )=0.000 E(NOE )=7.628 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3670.813 E(kin)=8761.502 temperature=499.037 | | Etotal =-12432.316 grad(E)=35.986 E(BOND)=3277.589 E(ANGL)=2655.394 | | E(DIHE)=1853.694 E(IMPR)=180.898 E(VDW )=722.004 E(ELEC)=-21237.950 | | E(HARM)=0.000 E(CDIH)=21.024 E(NCS )=0.000 E(NOE )=95.030 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=577.816 E(kin)=83.158 temperature=4.737 | | Etotal =544.104 grad(E)=0.660 E(BOND)=91.494 E(ANGL)=96.430 | | E(DIHE)=24.330 E(IMPR)=12.670 E(VDW )=280.013 E(ELEC)=699.213 | | E(HARM)=0.000 E(CDIH)=5.703 E(NCS )=0.000 E(NOE )=10.002 | | 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 728036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3399.710 E(kin)=8786.906 temperature=500.484 | | Etotal =-12186.616 grad(E)=35.951 E(BOND)=3172.632 E(ANGL)=2720.960 | | E(DIHE)=1821.994 E(IMPR)=171.825 E(VDW )=561.767 E(ELEC)=-20729.922 | | E(HARM)=0.000 E(CDIH)=16.735 E(NCS )=0.000 E(NOE )=77.393 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3337.712 E(kin)=8781.447 temperature=500.173 | | Etotal =-12119.159 grad(E)=35.928 E(BOND)=3223.102 E(ANGL)=2708.650 | | E(DIHE)=1835.745 E(IMPR)=192.053 E(VDW )=632.016 E(ELEC)=-20827.427 | | E(HARM)=0.000 E(CDIH)=20.370 E(NCS )=0.000 E(NOE )=96.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.164 E(kin)=62.357 temperature=3.552 | | Etotal =68.926 grad(E)=0.326 E(BOND)=44.915 E(ANGL)=48.789 | | E(DIHE)=9.030 E(IMPR)=9.937 E(VDW )=32.338 E(ELEC)=46.119 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=12.206 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3656.331 E(kin)=8762.369 temperature=499.086 | | Etotal =-12418.700 grad(E)=35.984 E(BOND)=3275.220 E(ANGL)=2657.710 | | E(DIHE)=1852.914 E(IMPR)=181.383 E(VDW )=718.092 E(ELEC)=-21220.102 | | E(HARM)=0.000 E(CDIH)=20.996 E(NCS )=0.000 E(NOE )=95.087 | | 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 1150 steps ----------------------- | E(kin)+E(total)=569.221 E(kin)=82.464 temperature=4.697 | | Etotal =536.155 grad(E)=0.649 E(BOND)=90.655 E(ANGL)=95.477 | | E(DIHE)=24.149 E(IMPR)=12.768 E(VDW )=274.555 E(ELEC)=689.016 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=10.112 | | 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 728013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3367.135 E(kin)=8748.698 temperature=498.307 | | Etotal =-12115.833 grad(E)=35.977 E(BOND)=3208.334 E(ANGL)=2702.939 | | E(DIHE)=1835.816 E(IMPR)=186.286 E(VDW )=597.546 E(ELEC)=-20761.961 | | E(HARM)=0.000 E(CDIH)=25.165 E(NCS )=0.000 E(NOE )=90.043 | | 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)=-3385.800 E(kin)=8773.062 temperature=499.695 | | Etotal =-12158.862 grad(E)=35.889 E(BOND)=3223.290 E(ANGL)=2657.153 | | E(DIHE)=1830.327 E(IMPR)=176.102 E(VDW )=623.801 E(ELEC)=-20786.769 | | E(HARM)=0.000 E(CDIH)=17.809 E(NCS )=0.000 E(NOE )=99.425 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.031 E(kin)=38.486 temperature=2.192 | | Etotal =42.508 grad(E)=0.238 E(BOND)=54.927 E(ANGL)=47.581 | | E(DIHE)=10.202 E(IMPR)=5.845 E(VDW )=39.424 E(ELEC)=38.084 | | E(HARM)=0.000 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=8.294 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3645.059 E(kin)=8762.815 temperature=499.111 | | Etotal =-12407.873 grad(E)=35.980 E(BOND)=3273.056 E(ANGL)=2657.687 | | E(DIHE)=1851.973 E(IMPR)=181.163 E(VDW )=714.163 E(ELEC)=-21202.046 | | E(HARM)=0.000 E(CDIH)=20.863 E(NCS )=0.000 E(NOE )=95.268 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=559.864 E(kin)=81.137 temperature=4.621 | | Etotal =527.500 grad(E)=0.637 E(BOND)=90.051 E(ANGL)=93.970 | | E(DIHE)=24.158 E(IMPR)=12.601 E(VDW )=269.554 E(ELEC)=680.089 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=10.080 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 728655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3437.262 E(kin)=8678.780 temperature=494.325 | | Etotal =-12116.043 grad(E)=36.210 E(BOND)=3193.913 E(ANGL)=2706.904 | | E(DIHE)=1864.879 E(IMPR)=184.223 E(VDW )=567.344 E(ELEC)=-20755.857 | | E(HARM)=0.000 E(CDIH)=17.860 E(NCS )=0.000 E(NOE )=104.691 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3364.072 E(kin)=8786.483 temperature=500.459 | | Etotal =-12150.555 grad(E)=35.989 E(BOND)=3226.711 E(ANGL)=2636.655 | | E(DIHE)=1844.371 E(IMPR)=179.958 E(VDW )=573.329 E(ELEC)=-20730.310 | | E(HARM)=0.000 E(CDIH)=17.981 E(NCS )=0.000 E(NOE )=100.750 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.394 E(kin)=52.554 temperature=2.993 | | Etotal =64.450 grad(E)=0.298 E(BOND)=46.361 E(ANGL)=46.826 | | E(DIHE)=10.747 E(IMPR)=4.695 E(VDW )=24.040 E(ELEC)=34.249 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=11.217 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3633.819 E(kin)=8763.762 temperature=499.165 | | Etotal =-12397.581 grad(E)=35.980 E(BOND)=3271.202 E(ANGL)=2656.845 | | E(DIHE)=1851.669 E(IMPR)=181.115 E(VDW )=708.530 E(ELEC)=-21183.177 | | E(HARM)=0.000 E(CDIH)=20.748 E(NCS )=0.000 E(NOE )=95.487 | | 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 1250 steps ----------------------- | E(kin)+E(total)=551.349 E(kin)=80.323 temperature=4.575 | | Etotal =519.456 grad(E)=0.627 E(BOND)=89.181 E(ANGL)=92.638 | | E(DIHE)=23.813 E(IMPR)=12.384 E(VDW )=265.589 E(ELEC)=672.764 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=10.185 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 729324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3442.534 E(kin)=8785.244 temperature=500.389 | | Etotal =-12227.778 grad(E)=36.041 E(BOND)=3217.533 E(ANGL)=2627.204 | | E(DIHE)=1823.424 E(IMPR)=171.548 E(VDW )=603.887 E(ELEC)=-20778.095 | | E(HARM)=0.000 E(CDIH)=13.832 E(NCS )=0.000 E(NOE )=92.888 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3430.524 E(kin)=8781.461 temperature=500.173 | | Etotal =-12211.985 grad(E)=35.916 E(BOND)=3212.106 E(ANGL)=2653.426 | | E(DIHE)=1831.263 E(IMPR)=186.863 E(VDW )=576.610 E(ELEC)=-20784.475 | | E(HARM)=0.000 E(CDIH)=16.717 E(NCS )=0.000 E(NOE )=95.505 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.448 E(kin)=47.643 temperature=2.714 | | Etotal =53.038 grad(E)=0.240 E(BOND)=53.305 E(ANGL)=40.904 | | E(DIHE)=8.996 E(IMPR)=7.642 E(VDW )=37.968 E(ELEC)=32.362 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=10.286 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3626.000 E(kin)=8764.442 temperature=499.204 | | Etotal =-12390.442 grad(E)=35.978 E(BOND)=3268.929 E(ANGL)=2656.714 | | E(DIHE)=1850.884 E(IMPR)=181.336 E(VDW )=703.456 E(ELEC)=-21167.842 | | E(HARM)=0.000 E(CDIH)=20.593 E(NCS )=0.000 E(NOE )=95.488 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=542.083 E(kin)=79.389 temperature=4.522 | | Etotal =510.724 grad(E)=0.617 E(BOND)=88.802 E(ANGL)=91.195 | | E(DIHE)=23.744 E(IMPR)=12.285 E(VDW )=261.770 E(ELEC)=664.171 | | E(HARM)=0.000 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=10.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3273.928 E(kin)=8743.693 temperature=498.022 | | Etotal =-12017.621 grad(E)=36.352 E(BOND)=3282.110 E(ANGL)=2650.741 | | E(DIHE)=1848.990 E(IMPR)=172.695 E(VDW )=574.065 E(ELEC)=-20662.884 | | E(HARM)=0.000 E(CDIH)=17.023 E(NCS )=0.000 E(NOE )=99.639 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3356.437 E(kin)=8757.534 temperature=498.811 | | Etotal =-12113.971 grad(E)=36.006 E(BOND)=3230.789 E(ANGL)=2619.937 | | E(DIHE)=1838.922 E(IMPR)=179.841 E(VDW )=589.110 E(ELEC)=-20684.908 | | E(HARM)=0.000 E(CDIH)=18.515 E(NCS )=0.000 E(NOE )=93.823 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.431 E(kin)=44.145 temperature=2.514 | | Etotal =71.534 grad(E)=0.264 E(BOND)=49.162 E(ANGL)=33.308 | | E(DIHE)=13.586 E(IMPR)=7.387 E(VDW )=20.736 E(ELEC)=58.178 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=8.680 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3616.016 E(kin)=8764.186 temperature=499.190 | | Etotal =-12380.203 grad(E)=35.979 E(BOND)=3267.517 E(ANGL)=2655.352 | | E(DIHE)=1850.441 E(IMPR)=181.281 E(VDW )=699.221 E(ELEC)=-21149.956 | | E(HARM)=0.000 E(CDIH)=20.516 E(NCS )=0.000 E(NOE )=95.426 | | 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 1350 steps ----------------------- | E(kin)+E(total)=534.507 E(kin)=78.378 temperature=4.464 | | Etotal =504.077 grad(E)=0.608 E(BOND)=87.950 E(ANGL)=89.988 | | E(DIHE)=23.555 E(IMPR)=12.143 E(VDW )=257.814 E(ELEC)=658.201 | | E(HARM)=0.000 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=10.142 | | 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 732052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3318.635 E(kin)=8796.542 temperature=501.032 | | Etotal =-12115.177 grad(E)=36.172 E(BOND)=3222.051 E(ANGL)=2711.391 | | E(DIHE)=1859.431 E(IMPR)=188.618 E(VDW )=536.478 E(ELEC)=-20748.809 | | E(HARM)=0.000 E(CDIH)=19.419 E(NCS )=0.000 E(NOE )=96.243 | | 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)=-3302.391 E(kin)=8784.851 temperature=500.367 | | Etotal =-12087.242 grad(E)=36.038 E(BOND)=3233.091 E(ANGL)=2634.860 | | E(DIHE)=1848.762 E(IMPR)=177.107 E(VDW )=552.958 E(ELEC)=-20653.570 | | E(HARM)=0.000 E(CDIH)=20.929 E(NCS )=0.000 E(NOE )=98.621 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.887 E(kin)=51.348 temperature=2.925 | | Etotal =57.321 grad(E)=0.198 E(BOND)=51.649 E(ANGL)=36.152 | | E(DIHE)=7.135 E(IMPR)=9.595 E(VDW )=17.333 E(ELEC)=39.301 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=5.144 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-3604.815 E(kin)=8764.924 temperature=499.232 | | Etotal =-12369.740 grad(E)=35.981 E(BOND)=3266.287 E(ANGL)=2654.620 | | E(DIHE)=1850.381 E(IMPR)=181.132 E(VDW )=693.997 E(ELEC)=-21132.227 | | E(HARM)=0.000 E(CDIH)=20.530 E(NCS )=0.000 E(NOE )=95.540 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=528.131 E(kin)=77.669 temperature=4.424 | | Etotal =498.088 grad(E)=0.598 E(BOND)=87.150 E(ANGL)=88.712 | | E(DIHE)=23.172 E(IMPR)=12.086 E(VDW )=254.640 E(ELEC)=652.914 | | E(HARM)=0.000 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=10.024 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 732674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3314.156 E(kin)=8762.694 temperature=499.105 | | Etotal =-12076.851 grad(E)=36.219 E(BOND)=3230.604 E(ANGL)=2608.307 | | E(DIHE)=1840.937 E(IMPR)=171.295 E(VDW )=671.484 E(ELEC)=-20700.984 | | E(HARM)=0.000 E(CDIH)=13.003 E(NCS )=0.000 E(NOE )=88.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3371.085 E(kin)=8777.466 temperature=499.946 | | Etotal =-12148.551 grad(E)=35.930 E(BOND)=3226.538 E(ANGL)=2592.578 | | E(DIHE)=1852.235 E(IMPR)=178.497 E(VDW )=611.207 E(ELEC)=-20722.173 | | E(HARM)=0.000 E(CDIH)=16.686 E(NCS )=0.000 E(NOE )=95.882 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.394 E(kin)=42.601 temperature=2.426 | | Etotal =51.807 grad(E)=0.195 E(BOND)=50.372 E(ANGL)=32.113 | | E(DIHE)=7.531 E(IMPR)=5.409 E(VDW )=29.436 E(ELEC)=53.005 | | E(HARM)=0.000 E(CDIH)=5.575 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3596.756 E(kin)=8765.357 temperature=499.256 | | Etotal =-12362.113 grad(E)=35.979 E(BOND)=3264.917 E(ANGL)=2652.480 | | E(DIHE)=1850.445 E(IMPR)=181.041 E(VDW )=691.142 E(ELEC)=-21118.088 | | E(HARM)=0.000 E(CDIH)=20.398 E(NCS )=0.000 E(NOE )=95.552 | | 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 1450 steps ----------------------- | E(kin)+E(total)=520.730 E(kin)=76.761 temperature=4.372 | | Etotal =491.181 grad(E)=0.589 E(BOND)=86.448 E(ANGL)=88.103 | | E(DIHE)=22.814 E(IMPR)=11.928 E(VDW )=250.727 E(ELEC)=645.981 | | E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=9.987 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 733827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3277.838 E(kin)=8675.837 temperature=494.157 | | Etotal =-11953.675 grad(E)=36.248 E(BOND)=3346.328 E(ANGL)=2567.247 | | E(DIHE)=1833.895 E(IMPR)=180.953 E(VDW )=614.131 E(ELEC)=-20620.702 | | E(HARM)=0.000 E(CDIH)=24.541 E(NCS )=0.000 E(NOE )=99.933 | | 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)=-3343.562 E(kin)=8771.034 temperature=499.580 | | Etotal =-12114.596 grad(E)=35.955 E(BOND)=3214.457 E(ANGL)=2610.858 | | E(DIHE)=1832.069 E(IMPR)=174.382 E(VDW )=575.660 E(ELEC)=-20632.434 | | E(HARM)=0.000 E(CDIH)=19.317 E(NCS )=0.000 E(NOE )=91.095 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.131 E(kin)=58.414 temperature=3.327 | | Etotal =67.153 grad(E)=0.198 E(BOND)=51.487 E(ANGL)=42.081 | | E(DIHE)=7.078 E(IMPR)=5.912 E(VDW )=37.715 E(ELEC)=41.282 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=9.557 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3588.316 E(kin)=8765.546 temperature=499.267 | | Etotal =-12353.862 grad(E)=35.978 E(BOND)=3263.235 E(ANGL)=2651.093 | | E(DIHE)=1849.832 E(IMPR)=180.819 E(VDW )=687.293 E(ELEC)=-21101.899 | | E(HARM)=0.000 E(CDIH)=20.362 E(NCS )=0.000 E(NOE )=95.403 | | 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 1500 steps ----------------------- | E(kin)+E(total)=514.024 E(kin)=76.228 temperature=4.342 | | Etotal =485.119 grad(E)=0.580 E(BOND)=85.991 E(ANGL)=87.283 | | E(DIHE)=22.709 E(IMPR)=11.837 E(VDW )=247.478 E(ELEC)=641.123 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=10.005 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 734829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3259.955 E(kin)=8898.175 temperature=506.821 | | Etotal =-12158.130 grad(E)=35.436 E(BOND)=3258.199 E(ANGL)=2527.826 | | E(DIHE)=1859.847 E(IMPR)=186.008 E(VDW )=576.304 E(ELEC)=-20666.671 | | E(HARM)=0.000 E(CDIH)=23.633 E(NCS )=0.000 E(NOE )=76.724 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3286.877 E(kin)=8780.000 temperature=500.090 | | Etotal =-12066.878 grad(E)=35.940 E(BOND)=3213.720 E(ANGL)=2604.152 | | E(DIHE)=1844.890 E(IMPR)=183.035 E(VDW )=509.175 E(ELEC)=-20522.369 | | E(HARM)=0.000 E(CDIH)=17.331 E(NCS )=0.000 E(NOE )=83.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.821 E(kin)=52.698 temperature=3.002 | | Etotal =57.207 grad(E)=0.302 E(BOND)=64.311 E(ANGL)=41.078 | | E(DIHE)=8.993 E(IMPR)=7.489 E(VDW )=52.835 E(ELEC)=54.488 | | E(HARM)=0.000 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=6.387 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-3578.592 E(kin)=8766.012 temperature=499.294 | | Etotal =-12344.605 grad(E)=35.977 E(BOND)=3261.637 E(ANGL)=2649.579 | | E(DIHE)=1849.673 E(IMPR)=180.890 E(VDW )=681.547 E(ELEC)=-21083.205 | | E(HARM)=0.000 E(CDIH)=20.264 E(NCS )=0.000 E(NOE )=95.009 | | 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 1550 steps ----------------------- | E(kin)+E(total)=508.485 E(kin)=75.626 temperature=4.308 | | Etotal =480.027 grad(E)=0.573 E(BOND)=85.825 E(ANGL)=86.578 | | E(DIHE)=22.415 E(IMPR)=11.729 E(VDW )=245.663 E(ELEC)=639.030 | | E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=10.141 | | 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 735571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3330.818 E(kin)=8797.089 temperature=501.064 | | Etotal =-12127.907 grad(E)=35.690 E(BOND)=3204.002 E(ANGL)=2642.605 | | E(DIHE)=1841.478 E(IMPR)=187.383 E(VDW )=598.316 E(ELEC)=-20702.024 | | E(HARM)=0.000 E(CDIH)=12.763 E(NCS )=0.000 E(NOE )=87.569 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3289.792 E(kin)=8786.221 temperature=500.445 | | Etotal =-12076.014 grad(E)=35.939 E(BOND)=3212.902 E(ANGL)=2618.114 | | E(DIHE)=1845.034 E(IMPR)=190.332 E(VDW )=609.758 E(ELEC)=-20661.482 | | E(HARM)=0.000 E(CDIH)=19.946 E(NCS )=0.000 E(NOE )=89.382 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.099 E(kin)=46.016 temperature=2.621 | | Etotal =49.370 grad(E)=0.245 E(BOND)=47.863 E(ANGL)=33.282 | | E(DIHE)=7.200 E(IMPR)=3.892 E(VDW )=27.113 E(ELEC)=36.708 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=4.693 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3569.567 E(kin)=8766.644 temperature=499.329 | | Etotal =-12336.211 grad(E)=35.976 E(BOND)=3260.114 E(ANGL)=2648.596 | | E(DIHE)=1849.528 E(IMPR)=181.185 E(VDW )=679.304 E(ELEC)=-21070.026 | | E(HARM)=0.000 E(CDIH)=20.254 E(NCS )=0.000 E(NOE )=94.833 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=503.007 E(kin)=74.961 temperature=4.270 | | Etotal =474.853 grad(E)=0.566 E(BOND)=85.319 E(ANGL)=85.593 | | E(DIHE)=22.113 E(IMPR)=11.681 E(VDW )=242.164 E(ELEC)=633.265 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=10.064 | | 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 735537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3310.713 E(kin)=8758.156 temperature=498.846 | | Etotal =-12068.869 grad(E)=36.090 E(BOND)=3222.202 E(ANGL)=2658.108 | | E(DIHE)=1850.462 E(IMPR)=173.383 E(VDW )=552.820 E(ELEC)=-20624.646 | | E(HARM)=0.000 E(CDIH)=20.065 E(NCS )=0.000 E(NOE )=78.738 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3335.021 E(kin)=8776.264 temperature=499.877 | | Etotal =-12111.285 grad(E)=35.909 E(BOND)=3204.981 E(ANGL)=2627.793 | | E(DIHE)=1836.013 E(IMPR)=179.178 E(VDW )=613.751 E(ELEC)=-20681.433 | | E(HARM)=0.000 E(CDIH)=18.454 E(NCS )=0.000 E(NOE )=89.978 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.490 E(kin)=39.715 temperature=2.262 | | Etotal =42.669 grad(E)=0.165 E(BOND)=44.998 E(ANGL)=33.360 | | E(DIHE)=10.325 E(IMPR)=6.775 E(VDW )=32.133 E(ELEC)=52.676 | | E(HARM)=0.000 E(CDIH)=6.057 E(NCS )=0.000 E(NOE )=11.566 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3562.460 E(kin)=8766.935 temperature=499.346 | | Etotal =-12329.395 grad(E)=35.974 E(BOND)=3258.444 E(ANGL)=2647.965 | | E(DIHE)=1849.118 E(IMPR)=181.124 E(VDW )=677.317 E(ELEC)=-21058.250 | | E(HARM)=0.000 E(CDIH)=20.200 E(NCS )=0.000 E(NOE )=94.686 | | 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 1650 steps ----------------------- | E(kin)+E(total)=496.969 E(kin)=74.158 temperature=4.224 | | Etotal =469.248 grad(E)=0.558 E(BOND)=84.908 E(ANGL)=84.561 | | E(DIHE)=21.972 E(IMPR)=11.568 E(VDW )=238.797 E(ELEC)=627.211 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=10.147 | | 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 734580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3226.870 E(kin)=8667.634 temperature=493.690 | | Etotal =-11894.505 grad(E)=36.147 E(BOND)=3253.513 E(ANGL)=2727.368 | | E(DIHE)=1837.619 E(IMPR)=171.327 E(VDW )=571.801 E(ELEC)=-20571.018 | | E(HARM)=0.000 E(CDIH)=14.168 E(NCS )=0.000 E(NOE )=100.716 | | 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)=-3247.261 E(kin)=8765.876 temperature=499.286 | | Etotal =-12013.137 grad(E)=36.000 E(BOND)=3218.813 E(ANGL)=2629.102 | | E(DIHE)=1839.483 E(IMPR)=174.035 E(VDW )=554.937 E(ELEC)=-20539.774 | | E(HARM)=0.000 E(CDIH)=18.866 E(NCS )=0.000 E(NOE )=91.402 | | 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)=49.557 temperature=2.823 | | Etotal =59.689 grad(E)=0.170 E(BOND)=41.228 E(ANGL)=41.335 | | E(DIHE)=9.437 E(IMPR)=7.187 E(VDW )=35.672 E(ELEC)=48.679 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=8.899 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-3553.189 E(kin)=8766.904 temperature=499.344 | | Etotal =-12320.093 grad(E)=35.975 E(BOND)=3257.278 E(ANGL)=2647.410 | | E(DIHE)=1848.835 E(IMPR)=180.916 E(VDW )=673.718 E(ELEC)=-21043.001 | | E(HARM)=0.000 E(CDIH)=20.160 E(NCS )=0.000 E(NOE )=94.590 | | 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 1700 steps ----------------------- | E(kin)+E(total)=492.553 E(kin)=73.552 temperature=4.189 | | Etotal =465.487 grad(E)=0.551 E(BOND)=84.215 E(ANGL)=83.670 | | E(DIHE)=21.768 E(IMPR)=11.525 E(VDW )=236.245 E(ELEC)=624.153 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=10.127 | | 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 733217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3155.744 E(kin)=8745.667 temperature=498.135 | | Etotal =-11901.410 grad(E)=35.819 E(BOND)=3257.854 E(ANGL)=2647.147 | | E(DIHE)=1838.920 E(IMPR)=199.962 E(VDW )=593.474 E(ELEC)=-20550.794 | | E(HARM)=0.000 E(CDIH)=21.973 E(NCS )=0.000 E(NOE )=90.054 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3214.951 E(kin)=8770.516 temperature=499.550 | | Etotal =-11985.467 grad(E)=35.957 E(BOND)=3217.578 E(ANGL)=2649.369 | | E(DIHE)=1818.729 E(IMPR)=188.271 E(VDW )=582.730 E(ELEC)=-20560.559 | | E(HARM)=0.000 E(CDIH)=20.338 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 50 steps ----------------------- | E(kin)+E(total)=22.740 E(kin)=49.444 temperature=2.816 | | Etotal =55.314 grad(E)=0.193 E(BOND)=36.760 E(ANGL)=38.634 | | E(DIHE)=13.146 E(IMPR)=9.633 E(VDW )=20.207 E(ELEC)=18.781 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=10.181 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-3543.525 E(kin)=8767.007 temperature=499.350 | | Etotal =-12310.533 grad(E)=35.974 E(BOND)=3256.144 E(ANGL)=2647.466 | | E(DIHE)=1847.975 E(IMPR)=181.126 E(VDW )=671.118 E(ELEC)=-21029.217 | | E(HARM)=0.000 E(CDIH)=20.165 E(NCS )=0.000 E(NOE )=94.689 | | 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 1750 steps ----------------------- | E(kin)+E(total)=488.740 E(kin)=72.976 temperature=4.157 | | Etotal =462.258 grad(E)=0.544 E(BOND)=83.498 E(ANGL)=82.725 | | E(DIHE)=22.145 E(IMPR)=11.541 E(VDW )=233.363 E(ELEC)=620.408 | | E(HARM)=0.000 E(CDIH)=5.541 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 | ------------------------------------------------------------------------------- NBONDS: found 732227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3305.975 E(kin)=8766.850 temperature=499.341 | | Etotal =-12072.825 grad(E)=35.815 E(BOND)=3250.477 E(ANGL)=2594.270 | | E(DIHE)=1845.061 E(IMPR)=173.750 E(VDW )=598.966 E(ELEC)=-20652.332 | | E(HARM)=0.000 E(CDIH)=18.040 E(NCS )=0.000 E(NOE )=98.941 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3228.997 E(kin)=8797.443 temperature=501.084 | | Etotal =-12026.440 grad(E)=35.986 E(BOND)=3208.064 E(ANGL)=2597.801 | | E(DIHE)=1852.113 E(IMPR)=183.342 E(VDW )=614.520 E(ELEC)=-20594.662 | | E(HARM)=0.000 E(CDIH)=20.833 E(NCS )=0.000 E(NOE )=91.550 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.717 E(kin)=37.425 temperature=2.132 | | Etotal =54.659 grad(E)=0.165 E(BOND)=46.728 E(ANGL)=30.789 | | E(DIHE)=8.285 E(IMPR)=7.601 E(VDW )=15.516 E(ELEC)=47.050 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=5.797 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-3534.788 E(kin)=8767.853 temperature=499.398 | | Etotal =-12302.641 grad(E)=35.974 E(BOND)=3254.808 E(ANGL)=2646.087 | | E(DIHE)=1848.090 E(IMPR)=181.188 E(VDW )=669.546 E(ELEC)=-21017.146 | | E(HARM)=0.000 E(CDIH)=20.184 E(NCS )=0.000 E(NOE )=94.602 | | 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 1800 steps ----------------------- | E(kin)+E(total)=484.731 E(kin)=72.398 temperature=4.124 | | Etotal =458.268 grad(E)=0.537 E(BOND)=83.074 E(ANGL)=82.135 | | E(DIHE)=21.890 E(IMPR)=11.455 E(VDW )=230.302 E(ELEC)=615.935 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=10.063 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 730281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3165.343 E(kin)=8871.637 temperature=505.310 | | Etotal =-12036.980 grad(E)=35.877 E(BOND)=3122.621 E(ANGL)=2606.539 | | E(DIHE)=1816.462 E(IMPR)=175.211 E(VDW )=452.916 E(ELEC)=-20331.233 | | E(HARM)=0.000 E(CDIH)=26.216 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)=-3303.368 E(kin)=8763.747 temperature=499.164 | | Etotal =-12067.115 grad(E)=35.881 E(BOND)=3194.592 E(ANGL)=2613.131 | | E(DIHE)=1826.363 E(IMPR)=174.630 E(VDW )=587.792 E(ELEC)=-20576.747 | | E(HARM)=0.000 E(CDIH)=19.920 E(NCS )=0.000 E(NOE )=93.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.059 E(kin)=56.002 temperature=3.190 | | Etotal =91.679 grad(E)=0.223 E(BOND)=38.106 E(ANGL)=38.947 | | E(DIHE)=9.073 E(IMPR)=7.424 E(VDW )=52.800 E(ELEC)=118.036 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=7.293 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3528.534 E(kin)=8767.742 temperature=499.392 | | Etotal =-12296.276 grad(E)=35.972 E(BOND)=3253.181 E(ANGL)=2645.196 | | E(DIHE)=1847.503 E(IMPR)=181.010 E(VDW )=667.337 E(ELEC)=-21005.243 | | E(HARM)=0.000 E(CDIH)=20.177 E(NCS )=0.000 E(NOE )=94.564 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=479.718 E(kin)=72.008 temperature=4.101 | | Etotal =453.893 grad(E)=0.531 E(BOND)=82.761 E(ANGL)=81.446 | | E(DIHE)=21.928 E(IMPR)=11.415 E(VDW )=227.720 E(ELEC)=612.045 | | E(HARM)=0.000 E(CDIH)=5.518 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 728701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3248.611 E(kin)=8772.520 temperature=499.664 | | Etotal =-12021.130 grad(E)=36.056 E(BOND)=3172.565 E(ANGL)=2613.393 | | E(DIHE)=1836.795 E(IMPR)=176.741 E(VDW )=489.161 E(ELEC)=-20420.547 | | E(HARM)=0.000 E(CDIH)=21.404 E(NCS )=0.000 E(NOE )=89.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3225.490 E(kin)=8787.713 temperature=500.529 | | Etotal =-12013.202 grad(E)=35.918 E(BOND)=3192.746 E(ANGL)=2610.600 | | E(DIHE)=1827.796 E(IMPR)=179.642 E(VDW )=482.864 E(ELEC)=-20432.428 | | E(HARM)=0.000 E(CDIH)=23.910 E(NCS )=0.000 E(NOE )=101.669 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.920 E(kin)=48.901 temperature=2.785 | | Etotal =46.082 grad(E)=0.239 E(BOND)=55.401 E(ANGL)=34.238 | | E(DIHE)=10.306 E(IMPR)=3.112 E(VDW )=31.870 E(ELEC)=50.684 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=15.062 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3520.559 E(kin)=8768.267 temperature=499.422 | | Etotal =-12288.826 grad(E)=35.970 E(BOND)=3251.590 E(ANGL)=2644.286 | | E(DIHE)=1846.984 E(IMPR)=180.974 E(VDW )=662.482 E(ELEC)=-20990.169 | | E(HARM)=0.000 E(CDIH)=20.275 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 1900 steps ----------------------- | E(kin)+E(total)=475.849 E(kin)=71.567 temperature=4.076 | | Etotal =450.230 grad(E)=0.526 E(BOND)=82.725 E(ANGL)=80.749 | | E(DIHE)=21.930 E(IMPR)=11.277 E(VDW )=226.695 E(ELEC)=610.915 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=10.230 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 727144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3233.824 E(kin)=8795.607 temperature=500.979 | | Etotal =-12029.430 grad(E)=35.992 E(BOND)=3148.383 E(ANGL)=2612.450 | | E(DIHE)=1871.953 E(IMPR)=180.756 E(VDW )=524.221 E(ELEC)=-20487.763 | | E(HARM)=0.000 E(CDIH)=21.984 E(NCS )=0.000 E(NOE )=98.586 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3227.275 E(kin)=8777.328 temperature=499.938 | | Etotal =-12004.603 grad(E)=35.845 E(BOND)=3182.046 E(ANGL)=2632.057 | | E(DIHE)=1852.849 E(IMPR)=176.452 E(VDW )=485.705 E(ELEC)=-20440.117 | | E(HARM)=0.000 E(CDIH)=22.170 E(NCS )=0.000 E(NOE )=84.234 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.523 E(kin)=54.427 temperature=3.100 | | Etotal =57.387 grad(E)=0.249 E(BOND)=43.606 E(ANGL)=37.939 | | E(DIHE)=12.659 E(IMPR)=4.442 E(VDW )=41.159 E(ELEC)=55.932 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=7.216 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3513.039 E(kin)=8768.500 temperature=499.435 | | Etotal =-12281.539 grad(E)=35.967 E(BOND)=3249.807 E(ANGL)=2643.972 | | E(DIHE)=1847.134 E(IMPR)=180.858 E(VDW )=657.949 E(ELEC)=-20976.065 | | E(HARM)=0.000 E(CDIH)=20.324 E(NCS )=0.000 E(NOE )=94.482 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=472.013 E(kin)=71.193 temperature=4.055 | | Etotal =446.779 grad(E)=0.521 E(BOND)=82.690 E(ANGL)=79.961 | | E(DIHE)=21.762 E(IMPR)=11.177 E(VDW )=225.604 E(ELEC)=609.333 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=10.299 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 725832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3214.883 E(kin)=8730.371 temperature=497.263 | | Etotal =-11945.255 grad(E)=36.166 E(BOND)=3195.410 E(ANGL)=2593.117 | | E(DIHE)=1821.900 E(IMPR)=174.084 E(VDW )=517.395 E(ELEC)=-20361.669 | | E(HARM)=0.000 E(CDIH)=24.155 E(NCS )=0.000 E(NOE )=90.354 | | 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)=-3241.361 E(kin)=8775.433 temperature=499.830 | | Etotal =-12016.794 grad(E)=35.784 E(BOND)=3168.397 E(ANGL)=2607.436 | | E(DIHE)=1842.105 E(IMPR)=179.253 E(VDW )=501.923 E(ELEC)=-20432.651 | | E(HARM)=0.000 E(CDIH)=20.930 E(NCS )=0.000 E(NOE )=95.814 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.529 E(kin)=49.175 temperature=2.801 | | Etotal =49.707 grad(E)=0.171 E(BOND)=52.687 E(ANGL)=35.115 | | E(DIHE)=13.585 E(IMPR)=10.105 E(VDW )=25.425 E(ELEC)=36.583 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=9.647 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3506.247 E(kin)=8768.673 temperature=499.445 | | Etotal =-12274.920 grad(E)=35.963 E(BOND)=3247.772 E(ANGL)=2643.059 | | E(DIHE)=1847.009 E(IMPR)=180.818 E(VDW )=654.049 E(ELEC)=-20962.480 | | E(HARM)=0.000 E(CDIH)=20.339 E(NCS )=0.000 E(NOE )=94.515 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=468.010 E(kin)=70.735 temperature=4.029 | | Etotal =443.161 grad(E)=0.516 E(BOND)=83.052 E(ANGL)=79.356 | | E(DIHE)=21.609 E(IMPR)=11.154 E(VDW )=224.130 E(ELEC)=607.647 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=10.285 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5890 SELRPN: 0 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 velocity [A/ps] : -0.02544 -0.00021 0.01639 ang. mom. [amu A/ps] : 147022.63020 -61953.41258-138703.06884 kin. ener. [Kcal/mol] : 0.32236 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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 14968 exclusions, 5043 interactions(1-4) and 9925 GB exclusions NBONDS: found 726163 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)=-351.293 E(kin)=8803.242 temperature=501.414 | | Etotal =-9154.535 grad(E)=45.696 E(BOND)=4642.595 E(ANGL)=2652.418 | | E(DIHE)=3036.500 E(IMPR)=243.717 E(VDW )=517.395 E(ELEC)=-20361.669 | | E(HARM)=0.000 E(CDIH)=24.155 E(NCS )=0.000 E(NOE )=90.354 | | 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 726209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1858.872 E(kin)=8799.514 temperature=501.202 | | Etotal =-10658.386 grad(E)=39.612 E(BOND)=3293.548 E(ANGL)=2642.161 | | E(DIHE)=2888.685 E(IMPR)=222.286 E(VDW )=493.013 E(ELEC)=-20330.001 | | E(HARM)=0.000 E(CDIH)=22.058 E(NCS )=0.000 E(NOE )=109.865 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1517.181 E(kin)=8952.028 temperature=509.889 | | Etotal =-10469.209 grad(E)=40.030 E(BOND)=3461.741 E(ANGL)=2577.691 | | E(DIHE)=2940.633 E(IMPR)=239.544 E(VDW )=492.030 E(ELEC)=-20306.986 | | E(HARM)=0.000 E(CDIH)=25.733 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)=348.835 E(kin)=268.185 temperature=15.275 | | Etotal =231.636 grad(E)=1.158 E(BOND)=157.377 E(ANGL)=83.143 | | E(DIHE)=42.739 E(IMPR)=6.900 E(VDW )=20.008 E(ELEC)=58.593 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=11.778 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 727294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1945.663 E(kin)=8761.521 temperature=499.038 | | Etotal =-10707.183 grad(E)=39.483 E(BOND)=3324.550 E(ANGL)=2555.638 | | E(DIHE)=2900.972 E(IMPR)=223.596 E(VDW )=531.562 E(ELEC)=-20356.969 | | E(HARM)=0.000 E(CDIH)=22.126 E(NCS )=0.000 E(NOE )=91.343 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1912.522 E(kin)=8788.663 temperature=500.584 | | Etotal =-10701.185 grad(E)=39.498 E(BOND)=3371.337 E(ANGL)=2540.376 | | E(DIHE)=2893.227 E(IMPR)=224.733 E(VDW )=554.299 E(ELEC)=-20406.948 | | E(HARM)=0.000 E(CDIH)=22.219 E(NCS )=0.000 E(NOE )=99.572 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.174 E(kin)=100.762 temperature=5.739 | | Etotal =112.299 grad(E)=0.524 E(BOND)=80.990 E(ANGL)=56.738 | | E(DIHE)=13.754 E(IMPR)=9.887 E(VDW )=27.200 E(ELEC)=36.883 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=11.517 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1714.851 E(kin)=8870.346 temperature=505.236 | | Etotal =-10585.197 grad(E)=39.764 E(BOND)=3416.539 E(ANGL)=2559.033 | | E(DIHE)=2916.930 E(IMPR)=232.138 E(VDW )=523.165 E(ELEC)=-20356.967 | | E(HARM)=0.000 E(CDIH)=23.976 E(NCS )=0.000 E(NOE )=99.988 | | 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 100 steps ----------------------- | E(kin)+E(total)=318.581 E(kin)=218.427 temperature=12.441 | | Etotal =215.839 grad(E)=0.937 E(BOND)=133.066 E(ANGL)=73.580 | | E(DIHE)=39.620 E(IMPR)=11.293 E(VDW )=39.236 E(ELEC)=69.963 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=11.655 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 728515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2024.179 E(kin)=8837.873 temperature=503.387 | | Etotal =-10862.053 grad(E)=39.195 E(BOND)=3276.127 E(ANGL)=2468.922 | | E(DIHE)=2870.857 E(IMPR)=219.952 E(VDW )=618.973 E(ELEC)=-20436.150 | | E(HARM)=0.000 E(CDIH)=30.153 E(NCS )=0.000 E(NOE )=89.114 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1969.470 E(kin)=8790.558 temperature=500.692 | | Etotal =-10760.028 grad(E)=39.363 E(BOND)=3328.807 E(ANGL)=2521.097 | | E(DIHE)=2895.117 E(IMPR)=215.477 E(VDW )=547.562 E(ELEC)=-20399.180 | | E(HARM)=0.000 E(CDIH)=26.349 E(NCS )=0.000 E(NOE )=104.742 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.491 E(kin)=81.969 temperature=4.669 | | Etotal =86.430 grad(E)=0.375 E(BOND)=65.730 E(ANGL)=55.490 | | E(DIHE)=14.910 E(IMPR)=8.524 E(VDW )=35.160 E(ELEC)=33.554 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=9.291 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1799.724 E(kin)=8843.750 temperature=503.721 | | Etotal =-10643.474 grad(E)=39.630 E(BOND)=3387.295 E(ANGL)=2546.388 | | E(DIHE)=2909.659 E(IMPR)=226.585 E(VDW )=531.297 E(ELEC)=-20371.038 | | E(HARM)=0.000 E(CDIH)=24.767 E(NCS )=0.000 E(NOE )=101.573 | | 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 150 steps ----------------------- | E(kin)+E(total)=286.983 E(kin)=188.311 temperature=10.726 | | Etotal =200.848 grad(E)=0.817 E(BOND)=122.291 E(ANGL)=70.396 | | E(DIHE)=35.019 E(IMPR)=13.074 E(VDW )=39.631 E(ELEC)=63.518 | | E(HARM)=0.000 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=11.152 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 728649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2030.456 E(kin)=8866.741 temperature=505.031 | | Etotal =-10897.198 grad(E)=39.165 E(BOND)=3311.848 E(ANGL)=2445.800 | | E(DIHE)=2891.639 E(IMPR)=228.450 E(VDW )=553.263 E(ELEC)=-20445.000 | | E(HARM)=0.000 E(CDIH)=17.604 E(NCS )=0.000 E(NOE )=99.199 | | 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)=-1996.379 E(kin)=8782.553 temperature=500.236 | | Etotal =-10778.932 grad(E)=39.210 E(BOND)=3318.949 E(ANGL)=2525.536 | | E(DIHE)=2891.645 E(IMPR)=232.260 E(VDW )=612.991 E(ELEC)=-20487.099 | | E(HARM)=0.000 E(CDIH)=20.589 E(NCS )=0.000 E(NOE )=106.198 | | 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)=27.845 E(kin)=78.585 temperature=4.476 | | Etotal =81.130 grad(E)=0.372 E(BOND)=47.523 E(ANGL)=54.271 | | E(DIHE)=12.545 E(IMPR)=5.596 E(VDW )=31.051 E(ELEC)=28.704 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=11.228 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1848.888 E(kin)=8828.451 temperature=502.850 | | Etotal =-10677.338 grad(E)=39.525 E(BOND)=3370.209 E(ANGL)=2541.175 | | E(DIHE)=2905.155 E(IMPR)=228.003 E(VDW )=551.721 E(ELEC)=-20400.053 | | E(HARM)=0.000 E(CDIH)=23.723 E(NCS )=0.000 E(NOE )=102.729 | | 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 200 steps ----------------------- | E(kin)+E(total)=263.087 E(kin)=169.829 temperature=9.673 | | Etotal =187.992 grad(E)=0.754 E(BOND)=112.502 E(ANGL)=67.339 | | E(DIHE)=31.936 E(IMPR)=11.919 E(VDW )=51.676 E(ELEC)=75.878 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=11.349 | | 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] : 10.68287 -24.35925 -39.35203 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 velocity [A/ps] : 0.00076 0.03465 0.00200 ang. mom. [amu A/ps] : 133890.65140 265496.95930 -86094.31198 kin. ener. [Kcal/mol] : 0.42410 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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)=-2533.539 E(kin)=8280.670 temperature=471.649 | | Etotal =-10814.209 grad(E)=38.472 E(BOND)=3241.472 E(ANGL)=2507.785 | | E(DIHE)=2891.639 E(IMPR)=319.831 E(VDW )=553.263 E(ELEC)=-20445.000 | | E(HARM)=0.000 E(CDIH)=17.604 E(NCS )=0.000 E(NOE )=99.199 | | 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 727884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2950.964 E(kin)=8382.768 temperature=477.465 | | Etotal =-11333.732 grad(E)=36.281 E(BOND)=2929.232 E(ANGL)=2310.450 | | E(DIHE)=2865.739 E(IMPR)=254.022 E(VDW )=599.455 E(ELEC)=-20398.236 | | E(HARM)=0.000 E(CDIH)=23.751 E(NCS )=0.000 E(NOE )=81.854 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2848.611 E(kin)=8388.919 temperature=477.815 | | Etotal =-11237.530 grad(E)=36.346 E(BOND)=2947.256 E(ANGL)=2365.925 | | E(DIHE)=2882.877 E(IMPR)=272.087 E(VDW )=597.018 E(ELEC)=-20432.442 | | E(HARM)=0.000 E(CDIH)=23.298 E(NCS )=0.000 E(NOE )=106.452 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.972 E(kin)=94.968 temperature=5.409 | | Etotal =104.568 grad(E)=0.625 E(BOND)=74.894 E(ANGL)=49.834 | | E(DIHE)=12.005 E(IMPR)=14.534 E(VDW )=27.837 E(ELEC)=19.164 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=10.936 | | 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 728538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2909.331 E(kin)=8304.794 temperature=473.023 | | Etotal =-11214.125 grad(E)=36.578 E(BOND)=2998.294 E(ANGL)=2332.884 | | E(DIHE)=2910.585 E(IMPR)=235.275 E(VDW )=482.451 E(ELEC)=-20314.499 | | E(HARM)=0.000 E(CDIH)=35.010 E(NCS )=0.000 E(NOE )=105.875 | | 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)=-2925.308 E(kin)=8333.822 temperature=474.677 | | Etotal =-11259.130 grad(E)=36.306 E(BOND)=2941.318 E(ANGL)=2356.172 | | E(DIHE)=2894.257 E(IMPR)=252.258 E(VDW )=530.363 E(ELEC)=-20354.793 | | E(HARM)=0.000 E(CDIH)=20.502 E(NCS )=0.000 E(NOE )=100.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.946 E(kin)=41.899 temperature=2.386 | | Etotal =49.201 grad(E)=0.181 E(BOND)=36.235 E(ANGL)=36.282 | | E(DIHE)=9.851 E(IMPR)=11.729 E(VDW )=43.694 E(ELEC)=48.435 | | E(HARM)=0.000 E(CDIH)=6.992 E(NCS )=0.000 E(NOE )=10.539 | | 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)=-2886.959 E(kin)=8361.370 temperature=476.246 | | Etotal =-11248.330 grad(E)=36.326 E(BOND)=2944.287 E(ANGL)=2361.049 | | E(DIHE)=2888.567 E(IMPR)=262.173 E(VDW )=563.690 E(ELEC)=-20393.617 | | E(HARM)=0.000 E(CDIH)=21.900 E(NCS )=0.000 E(NOE )=103.623 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=86.734 E(kin)=78.397 temperature=4.465 | | Etotal =82.427 grad(E)=0.460 E(BOND)=58.905 E(ANGL)=43.860 | | E(DIHE)=12.367 E(IMPR)=16.514 E(VDW )=49.525 E(ELEC)=53.516 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=11.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2815.599 E(kin)=8275.799 temperature=471.372 | | Etotal =-11091.397 grad(E)=36.502 E(BOND)=3028.852 E(ANGL)=2287.221 | | E(DIHE)=2902.478 E(IMPR)=243.844 E(VDW )=540.311 E(ELEC)=-20231.744 | | E(HARM)=0.000 E(CDIH)=21.361 E(NCS )=0.000 E(NOE )=116.279 | | 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)=-2897.576 E(kin)=8326.718 temperature=474.272 | | Etotal =-11224.294 grad(E)=36.308 E(BOND)=2940.362 E(ANGL)=2326.311 | | E(DIHE)=2903.114 E(IMPR)=245.782 E(VDW )=465.070 E(ELEC)=-20220.234 | | E(HARM)=0.000 E(CDIH)=18.289 E(NCS )=0.000 E(NOE )=97.011 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.409 E(kin)=39.400 temperature=2.244 | | Etotal =61.635 grad(E)=0.225 E(BOND)=26.685 E(ANGL)=37.393 | | E(DIHE)=9.860 E(IMPR)=11.622 E(VDW )=43.039 E(ELEC)=58.343 | | E(HARM)=0.000 E(CDIH)=6.600 E(NCS )=0.000 E(NOE )=6.790 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2890.498 E(kin)=8349.820 temperature=475.588 | | Etotal =-11240.318 grad(E)=36.320 E(BOND)=2942.979 E(ANGL)=2349.469 | | E(DIHE)=2893.416 E(IMPR)=256.709 E(VDW )=530.817 E(ELEC)=-20335.823 | | E(HARM)=0.000 E(CDIH)=20.696 E(NCS )=0.000 E(NOE )=101.419 | | 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 150 steps ----------------------- | E(kin)+E(total)=74.378 E(kin)=69.869 temperature=3.980 | | Etotal =76.969 grad(E)=0.398 E(BOND)=50.537 E(ANGL)=44.907 | | E(DIHE)=13.468 E(IMPR)=16.927 E(VDW )=66.438 E(ELEC)=98.612 | | E(HARM)=0.000 E(CDIH)=6.339 E(NCS )=0.000 E(NOE )=10.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2806.561 E(kin)=8385.687 temperature=477.631 | | Etotal =-11192.248 grad(E)=36.163 E(BOND)=2936.813 E(ANGL)=2371.796 | | E(DIHE)=2891.431 E(IMPR)=250.013 E(VDW )=441.962 E(ELEC)=-20210.271 | | E(HARM)=0.000 E(CDIH)=41.062 E(NCS )=0.000 E(NOE )=84.945 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2748.873 E(kin)=8340.473 temperature=475.056 | | Etotal =-11089.346 grad(E)=36.420 E(BOND)=2962.101 E(ANGL)=2363.119 | | E(DIHE)=2893.218 E(IMPR)=247.800 E(VDW )=478.442 E(ELEC)=-20162.400 | | E(HARM)=0.000 E(CDIH)=24.293 E(NCS )=0.000 E(NOE )=104.080 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.340 E(kin)=50.877 temperature=2.898 | | Etotal =60.834 grad(E)=0.247 E(BOND)=35.889 E(ANGL)=32.674 | | E(DIHE)=9.038 E(IMPR)=10.155 E(VDW )=42.942 E(ELEC)=43.783 | | E(HARM)=0.000 E(CDIH)=6.797 E(NCS )=0.000 E(NOE )=9.321 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2855.092 E(kin)=8347.483 temperature=475.455 | | Etotal =-11202.575 grad(E)=36.345 E(BOND)=2947.759 E(ANGL)=2352.882 | | E(DIHE)=2893.366 E(IMPR)=254.482 E(VDW )=517.723 E(ELEC)=-20292.467 | | E(HARM)=0.000 E(CDIH)=21.596 E(NCS )=0.000 E(NOE )=102.084 | | 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 200 steps ----------------------- | E(kin)+E(total)=90.876 E(kin)=65.763 temperature=3.746 | | Etotal =98.193 grad(E)=0.368 E(BOND)=48.021 E(ANGL)=42.595 | | E(DIHE)=12.509 E(IMPR)=15.986 E(VDW )=65.466 E(ELEC)=115.809 | | E(HARM)=0.000 E(CDIH)=6.642 E(NCS )=0.000 E(NOE )=10.175 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 velocity [A/ps] : 0.01977 -0.03384 -0.08143 ang. mom. [amu A/ps] : 304999.23800-121590.99849-271925.79323 kin. ener. [Kcal/mol] : 2.87440 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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)=-3062.314 E(kin)=8021.135 temperature=456.867 | | Etotal =-11083.449 grad(E)=35.704 E(BOND)=2881.517 E(ANGL)=2435.886 | | E(DIHE)=2891.431 E(IMPR)=350.019 E(VDW )=441.962 E(ELEC)=-20210.271 | | E(HARM)=0.000 E(CDIH)=41.062 E(NCS )=0.000 E(NOE )=84.945 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 728190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3480.372 E(kin)=7913.651 temperature=450.745 | | Etotal =-11394.023 grad(E)=34.439 E(BOND)=2750.050 E(ANGL)=2246.886 | | E(DIHE)=2869.855 E(IMPR)=274.193 E(VDW )=511.264 E(ELEC)=-20170.141 | | E(HARM)=0.000 E(CDIH)=15.864 E(NCS )=0.000 E(NOE )=108.008 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3450.458 E(kin)=7947.960 temperature=452.699 | | Etotal =-11398.419 grad(E)=34.529 E(BOND)=2739.605 E(ANGL)=2271.574 | | E(DIHE)=2877.453 E(IMPR)=294.949 E(VDW )=484.519 E(ELEC)=-20182.049 | | E(HARM)=0.000 E(CDIH)=22.123 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)=110.202 E(kin)=96.192 temperature=5.479 | | Etotal =55.108 grad(E)=0.260 E(BOND)=37.834 E(ANGL)=39.009 | | E(DIHE)=8.381 E(IMPR)=21.970 E(VDW )=34.421 E(ELEC)=29.890 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=12.997 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 727796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3592.245 E(kin)=7907.364 temperature=450.387 | | Etotal =-11499.609 grad(E)=34.255 E(BOND)=2758.108 E(ANGL)=2184.274 | | E(DIHE)=2894.141 E(IMPR)=272.720 E(VDW )=577.439 E(ELEC)=-20322.140 | | E(HARM)=0.000 E(CDIH)=26.120 E(NCS )=0.000 E(NOE )=109.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3568.031 E(kin)=7913.868 temperature=450.757 | | Etotal =-11481.899 grad(E)=34.355 E(BOND)=2721.037 E(ANGL)=2229.098 | | E(DIHE)=2881.774 E(IMPR)=276.602 E(VDW )=490.992 E(ELEC)=-20194.385 | | E(HARM)=0.000 E(CDIH)=15.176 E(NCS )=0.000 E(NOE )=97.808 | | 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)=41.489 E(kin)=38.396 temperature=2.187 | | Etotal =45.126 grad(E)=0.169 E(BOND)=37.539 E(ANGL)=34.492 | | E(DIHE)=10.455 E(IMPR)=10.806 E(VDW )=47.047 E(ELEC)=54.906 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=7.995 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3509.245 E(kin)=7930.914 temperature=451.728 | | Etotal =-11440.159 grad(E)=34.442 E(BOND)=2730.321 E(ANGL)=2250.336 | | E(DIHE)=2879.614 E(IMPR)=285.775 E(VDW )=487.755 E(ELEC)=-20188.217 | | E(HARM)=0.000 E(CDIH)=18.649 E(NCS )=0.000 E(NOE )=95.608 | | 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 100 steps ----------------------- | E(kin)+E(total)=101.925 E(kin)=75.194 temperature=4.283 | | Etotal =65.413 grad(E)=0.236 E(BOND)=38.813 E(ANGL)=42.506 | | E(DIHE)=9.718 E(IMPR)=19.592 E(VDW )=41.347 E(ELEC)=44.633 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=11.012 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 727594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3612.169 E(kin)=7906.711 temperature=450.349 | | Etotal =-11518.879 grad(E)=34.215 E(BOND)=2721.495 E(ANGL)=2259.086 | | E(DIHE)=2884.064 E(IMPR)=284.897 E(VDW )=630.381 E(ELEC)=-20409.085 | | E(HARM)=0.000 E(CDIH)=20.037 E(NCS )=0.000 E(NOE )=90.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3577.190 E(kin)=7903.122 temperature=450.145 | | Etotal =-11480.312 grad(E)=34.352 E(BOND)=2713.985 E(ANGL)=2218.944 | | E(DIHE)=2890.795 E(IMPR)=281.078 E(VDW )=585.946 E(ELEC)=-20286.198 | | E(HARM)=0.000 E(CDIH)=16.870 E(NCS )=0.000 E(NOE )=98.269 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.796 E(kin)=41.931 temperature=2.388 | | Etotal =48.176 grad(E)=0.172 E(BOND)=42.568 E(ANGL)=36.009 | | E(DIHE)=13.025 E(IMPR)=9.026 E(VDW )=39.305 E(ELEC)=76.929 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=12.196 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3531.893 E(kin)=7921.650 temperature=451.200 | | Etotal =-11453.543 grad(E)=34.412 E(BOND)=2724.876 E(ANGL)=2239.872 | | E(DIHE)=2883.341 E(IMPR)=284.210 E(VDW )=520.486 E(ELEC)=-20220.878 | | E(HARM)=0.000 E(CDIH)=18.056 E(NCS )=0.000 E(NOE )=96.495 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=90.504 E(kin)=67.284 temperature=3.832 | | Etotal =63.123 grad(E)=0.221 E(BOND)=40.837 E(ANGL)=43.078 | | E(DIHE)=12.137 E(IMPR)=16.970 E(VDW )=61.622 E(ELEC)=73.717 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=11.489 | | 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 726825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3582.934 E(kin)=7936.741 temperature=452.060 | | Etotal =-11519.675 grad(E)=34.204 E(BOND)=2669.369 E(ANGL)=2184.013 | | E(DIHE)=2878.422 E(IMPR)=291.314 E(VDW )=497.493 E(ELEC)=-20158.723 | | E(HARM)=0.000 E(CDIH)=17.696 E(NCS )=0.000 E(NOE )=100.740 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3597.993 E(kin)=7898.214 temperature=449.866 | | Etotal =-11496.208 grad(E)=34.276 E(BOND)=2703.287 E(ANGL)=2191.787 | | E(DIHE)=2882.608 E(IMPR)=296.181 E(VDW )=544.562 E(ELEC)=-20238.282 | | E(HARM)=0.000 E(CDIH)=18.093 E(NCS )=0.000 E(NOE )=105.556 | | 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)=20.484 E(kin)=37.558 temperature=2.139 | | Etotal =39.957 grad(E)=0.162 E(BOND)=32.973 E(ANGL)=32.912 | | E(DIHE)=4.211 E(IMPR)=12.598 E(VDW )=43.507 E(ELEC)=71.222 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=12.464 | | 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)=-3548.418 E(kin)=7915.791 temperature=450.867 | | Etotal =-11464.209 grad(E)=34.378 E(BOND)=2719.479 E(ANGL)=2227.851 | | E(DIHE)=2883.158 E(IMPR)=287.203 E(VDW )=526.505 E(ELEC)=-20225.229 | | E(HARM)=0.000 E(CDIH)=18.065 E(NCS )=0.000 E(NOE )=98.760 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=84.068 E(kin)=62.056 temperature=3.535 | | Etotal =61.064 grad(E)=0.216 E(BOND)=40.124 E(ANGL)=45.783 | | E(DIHE)=10.724 E(IMPR)=16.808 E(VDW )=58.565 E(ELEC)=73.488 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=12.379 | | E(COUP)=0.000 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] : 10.68287 -24.35925 -39.35203 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 velocity [A/ps] : -0.00467 -0.03532 0.00047 ang. mom. [amu A/ps] : -35299.14213 269121.94725 111670.10532 kin. ener. [Kcal/mol] : 0.44682 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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)=-3872.766 E(kin)=7518.065 temperature=428.213 | | Etotal =-11390.831 grad(E)=33.906 E(BOND)=2623.756 E(ANGL)=2241.945 | | E(DIHE)=2878.422 E(IMPR)=407.840 E(VDW )=497.493 E(ELEC)=-20158.723 | | E(HARM)=0.000 E(CDIH)=17.696 E(NCS )=0.000 E(NOE )=100.740 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 725594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4383.382 E(kin)=7515.323 temperature=428.057 | | Etotal =-11898.706 grad(E)=33.110 E(BOND)=2510.961 E(ANGL)=2129.197 | | E(DIHE)=2859.457 E(IMPR)=301.045 E(VDW )=551.284 E(ELEC)=-20364.418 | | E(HARM)=0.000 E(CDIH)=9.370 E(NCS )=0.000 E(NOE )=104.398 | | 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)=-4239.876 E(kin)=7524.006 temperature=428.551 | | Etotal =-11763.883 grad(E)=33.098 E(BOND)=2530.546 E(ANGL)=2104.631 | | E(DIHE)=2867.138 E(IMPR)=320.328 E(VDW )=499.615 E(ELEC)=-20208.682 | | E(HARM)=0.000 E(CDIH)=17.314 E(NCS )=0.000 E(NOE )=105.228 | | 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)=137.128 E(kin)=65.898 temperature=3.753 | | Etotal =94.293 grad(E)=0.182 E(BOND)=48.111 E(ANGL)=37.724 | | E(DIHE)=11.778 E(IMPR)=18.628 E(VDW )=32.605 E(ELEC)=77.830 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=11.638 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 724893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4431.052 E(kin)=7494.408 temperature=426.866 | | Etotal =-11925.460 grad(E)=32.826 E(BOND)=2507.368 E(ANGL)=2055.363 | | E(DIHE)=2880.605 E(IMPR)=300.534 E(VDW )=553.023 E(ELEC)=-20338.241 | | E(HARM)=0.000 E(CDIH)=25.043 E(NCS )=0.000 E(NOE )=90.846 | | 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)=-4487.321 E(kin)=7466.042 temperature=425.250 | | Etotal =-11953.363 grad(E)=32.844 E(BOND)=2500.046 E(ANGL)=2055.540 | | E(DIHE)=2878.232 E(IMPR)=309.824 E(VDW )=531.568 E(ELEC)=-20337.597 | | E(HARM)=0.000 E(CDIH)=16.783 E(NCS )=0.000 E(NOE )=92.240 | | 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)=37.970 E(kin)=54.152 temperature=3.084 | | Etotal =56.524 grad(E)=0.223 E(BOND)=44.737 E(ANGL)=36.598 | | E(DIHE)=11.537 E(IMPR)=12.806 E(VDW )=27.772 E(ELEC)=28.815 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=10.570 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4363.598 E(kin)=7495.024 temperature=426.901 | | Etotal =-11858.623 grad(E)=32.971 E(BOND)=2515.296 E(ANGL)=2080.086 | | E(DIHE)=2872.685 E(IMPR)=315.076 E(VDW )=515.592 E(ELEC)=-20273.139 | | E(HARM)=0.000 E(CDIH)=17.049 E(NCS )=0.000 E(NOE )=98.734 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.468 E(kin)=66.914 temperature=3.811 | | Etotal =122.551 grad(E)=0.240 E(BOND)=48.894 E(ANGL)=44.539 | | E(DIHE)=12.910 E(IMPR)=16.825 E(VDW )=34.241 E(ELEC)=87.171 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=12.875 | | 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 724221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4615.673 E(kin)=7506.506 temperature=427.555 | | Etotal =-12122.179 grad(E)=32.286 E(BOND)=2468.901 E(ANGL)=2051.150 | | E(DIHE)=2864.715 E(IMPR)=286.840 E(VDW )=485.693 E(ELEC)=-20401.622 | | E(HARM)=0.000 E(CDIH)=20.413 E(NCS )=0.000 E(NOE )=101.730 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4535.420 E(kin)=7484.043 temperature=426.275 | | Etotal =-12019.463 grad(E)=32.807 E(BOND)=2500.571 E(ANGL)=2064.994 | | E(DIHE)=2861.337 E(IMPR)=301.891 E(VDW )=506.246 E(ELEC)=-20371.948 | | E(HARM)=0.000 E(CDIH)=16.042 E(NCS )=0.000 E(NOE )=101.404 | | 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)=52.137 E(kin)=48.763 temperature=2.777 | | Etotal =66.039 grad(E)=0.338 E(BOND)=47.784 E(ANGL)=38.247 | | E(DIHE)=9.458 E(IMPR)=10.845 E(VDW )=32.748 E(ELEC)=40.217 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=10.350 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4420.872 E(kin)=7491.364 temperature=426.692 | | Etotal =-11912.236 grad(E)=32.916 E(BOND)=2510.388 E(ANGL)=2075.055 | | E(DIHE)=2868.902 E(IMPR)=310.681 E(VDW )=512.476 E(ELEC)=-20306.076 | | E(HARM)=0.000 E(CDIH)=16.713 E(NCS )=0.000 E(NOE )=99.624 | | 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)=156.269 E(kin)=61.680 temperature=3.513 | | Etotal =131.206 grad(E)=0.287 E(BOND)=49.021 E(ANGL)=43.136 | | E(DIHE)=13.021 E(IMPR)=16.327 E(VDW )=34.037 E(ELEC)=88.173 | | E(HARM)=0.000 E(CDIH)=4.619 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 | ------------------------------------------------------------------------------- NBONDS: found 724623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4627.010 E(kin)=7389.653 temperature=420.899 | | Etotal =-12016.663 grad(E)=32.937 E(BOND)=2513.955 E(ANGL)=2035.586 | | E(DIHE)=2890.003 E(IMPR)=309.132 E(VDW )=549.446 E(ELEC)=-20421.635 | | E(HARM)=0.000 E(CDIH)=20.187 E(NCS )=0.000 E(NOE )=86.663 | | 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)=-4649.646 E(kin)=7462.234 temperature=425.033 | | Etotal =-12111.880 grad(E)=32.638 E(BOND)=2490.734 E(ANGL)=2024.274 | | E(DIHE)=2879.381 E(IMPR)=302.938 E(VDW )=558.141 E(ELEC)=-20473.982 | | E(HARM)=0.000 E(CDIH)=17.970 E(NCS )=0.000 E(NOE )=88.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.241 E(kin)=37.959 temperature=2.162 | | Etotal =41.165 grad(E)=0.198 E(BOND)=41.571 E(ANGL)=31.280 | | E(DIHE)=10.015 E(IMPR)=10.769 E(VDW )=37.424 E(ELEC)=53.080 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=7.535 | | E(COUP)=0.000 E(CARB)=0.000 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)=-4478.066 E(kin)=7484.082 temperature=426.277 | | Etotal =-11962.147 grad(E)=32.847 E(BOND)=2505.474 E(ANGL)=2062.360 | | E(DIHE)=2871.522 E(IMPR)=308.745 E(VDW )=523.892 E(ELEC)=-20348.052 | | E(HARM)=0.000 E(CDIH)=17.027 E(NCS )=0.000 E(NOE )=96.884 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.051 E(kin)=58.074 temperature=3.308 | | Etotal =144.251 grad(E)=0.293 E(BOND)=48.028 E(ANGL)=46.083 | | E(DIHE)=13.146 E(IMPR)=15.497 E(VDW )=40.125 E(ELEC)=108.726 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=12.148 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 velocity [A/ps] : 0.00491 0.03780 0.02253 ang. mom. [amu A/ps] : -54301.87279 151461.32003 123594.66483 kin. ener. [Kcal/mol] : 0.68999 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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)=-4810.750 E(kin)=7071.050 temperature=402.752 | | Etotal =-11881.800 grad(E)=32.704 E(BOND)=2469.667 E(ANGL)=2091.083 | | E(DIHE)=2890.003 E(IMPR)=432.785 E(VDW )=549.446 E(ELEC)=-20421.635 | | E(HARM)=0.000 E(CDIH)=20.187 E(NCS )=0.000 E(NOE )=86.663 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 724492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5361.922 E(kin)=7146.903 temperature=407.072 | | Etotal =-12508.825 grad(E)=31.176 E(BOND)=2338.353 E(ANGL)=1932.036 | | E(DIHE)=2908.288 E(IMPR)=307.919 E(VDW )=603.633 E(ELEC)=-20724.335 | | E(HARM)=0.000 E(CDIH)=20.053 E(NCS )=0.000 E(NOE )=105.228 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5206.474 E(kin)=7091.115 temperature=403.895 | | Etotal =-12297.589 grad(E)=31.543 E(BOND)=2393.048 E(ANGL)=1962.701 | | E(DIHE)=2889.751 E(IMPR)=333.577 E(VDW )=612.636 E(ELEC)=-20601.098 | | E(HARM)=0.000 E(CDIH)=16.915 E(NCS )=0.000 E(NOE )=94.880 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.337 E(kin)=68.921 temperature=3.926 | | Etotal =108.164 grad(E)=0.338 E(BOND)=39.983 E(ANGL)=32.687 | | E(DIHE)=15.999 E(IMPR)=25.561 E(VDW )=42.482 E(ELEC)=80.922 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=7.191 | | 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 724358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5636.014 E(kin)=7004.343 temperature=398.953 | | Etotal =-12640.357 grad(E)=30.928 E(BOND)=2288.415 E(ANGL)=1899.520 | | E(DIHE)=2894.695 E(IMPR)=300.828 E(VDW )=593.704 E(ELEC)=-20723.139 | | E(HARM)=0.000 E(CDIH)=20.354 E(NCS )=0.000 E(NOE )=85.265 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5549.681 E(kin)=7052.361 temperature=401.688 | | Etotal =-12602.043 grad(E)=31.147 E(BOND)=2349.312 E(ANGL)=1912.213 | | E(DIHE)=2894.766 E(IMPR)=301.805 E(VDW )=579.019 E(ELEC)=-20754.512 | | E(HARM)=0.000 E(CDIH)=16.858 E(NCS )=0.000 E(NOE )=98.495 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.884 E(kin)=36.531 temperature=2.081 | | Etotal =57.597 grad(E)=0.162 E(BOND)=32.093 E(ANGL)=31.051 | | E(DIHE)=8.037 E(IMPR)=9.884 E(VDW )=39.512 E(ELEC)=25.599 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=10.067 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5378.078 E(kin)=7071.738 temperature=402.791 | | Etotal =-12449.816 grad(E)=31.345 E(BOND)=2371.180 E(ANGL)=1937.457 | | E(DIHE)=2892.259 E(IMPR)=317.691 E(VDW )=595.828 E(ELEC)=-20677.805 | | E(HARM)=0.000 E(CDIH)=16.887 E(NCS )=0.000 E(NOE )=96.687 | | 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 100 steps ----------------------- | E(kin)+E(total)=207.992 E(kin)=58.462 temperature=3.330 | | Etotal =175.161 grad(E)=0.331 E(BOND)=42.338 E(ANGL)=40.664 | | E(DIHE)=12.906 E(IMPR)=25.058 E(VDW )=44.334 E(ELEC)=97.395 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=8.933 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 725409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5551.136 E(kin)=7029.487 temperature=400.385 | | Etotal =-12580.623 grad(E)=31.039 E(BOND)=2329.673 E(ANGL)=1902.558 | | E(DIHE)=2883.211 E(IMPR)=308.750 E(VDW )=598.958 E(ELEC)=-20713.637 | | E(HARM)=0.000 E(CDIH)=7.649 E(NCS )=0.000 E(NOE )=102.216 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5527.178 E(kin)=7012.937 temperature=399.442 | | Etotal =-12540.115 grad(E)=31.236 E(BOND)=2356.607 E(ANGL)=1899.296 | | E(DIHE)=2883.195 E(IMPR)=315.869 E(VDW )=575.416 E(ELEC)=-20687.782 | | E(HARM)=0.000 E(CDIH)=16.616 E(NCS )=0.000 E(NOE )=100.668 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.056 E(kin)=39.924 temperature=2.274 | | Etotal =37.772 grad(E)=0.137 E(BOND)=36.737 E(ANGL)=33.249 | | E(DIHE)=8.849 E(IMPR)=12.053 E(VDW )=69.074 E(ELEC)=37.719 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=8.781 | | E(COUP)=0.000 E(CARB)=0.000 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)=-5427.778 E(kin)=7052.138 temperature=401.675 | | Etotal =-12479.916 grad(E)=31.309 E(BOND)=2366.323 E(ANGL)=1924.737 | | E(DIHE)=2889.238 E(IMPR)=317.084 E(VDW )=589.024 E(ELEC)=-20681.131 | | E(HARM)=0.000 E(CDIH)=16.796 E(NCS )=0.000 E(NOE )=98.014 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.104 E(kin)=59.818 temperature=3.407 | | Etotal =150.804 grad(E)=0.286 E(BOND)=41.135 E(ANGL)=42.362 | | E(DIHE)=12.466 E(IMPR)=21.628 E(VDW )=54.711 E(ELEC)=82.585 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=9.079 | | 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 727688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5589.834 E(kin)=7044.414 temperature=401.235 | | Etotal =-12634.248 grad(E)=31.325 E(BOND)=2373.517 E(ANGL)=1881.116 | | E(DIHE)=2897.565 E(IMPR)=334.166 E(VDW )=592.364 E(ELEC)=-20829.675 | | E(HARM)=0.000 E(CDIH)=21.850 E(NCS )=0.000 E(NOE )=94.849 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5540.101 E(kin)=7028.778 temperature=400.344 | | Etotal =-12568.879 grad(E)=31.270 E(BOND)=2361.274 E(ANGL)=1920.473 | | E(DIHE)=2899.302 E(IMPR)=326.743 E(VDW )=553.040 E(ELEC)=-20743.642 | | E(HARM)=0.000 E(CDIH)=13.827 E(NCS )=0.000 E(NOE )=100.104 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.169 E(kin)=38.512 temperature=2.194 | | Etotal =45.917 grad(E)=0.128 E(BOND)=28.624 E(ANGL)=31.200 | | E(DIHE)=8.209 E(IMPR)=9.872 E(VDW )=30.633 E(ELEC)=45.314 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=8.609 | | E(COUP)=0.000 E(CARB)=0.000 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)=-5455.859 E(kin)=7046.298 temperature=401.342 | | Etotal =-12502.157 grad(E)=31.299 E(BOND)=2365.060 E(ANGL)=1923.671 | | E(DIHE)=2891.754 E(IMPR)=319.499 E(VDW )=580.028 E(ELEC)=-20696.759 | | E(HARM)=0.000 E(CDIH)=16.054 E(NCS )=0.000 E(NOE )=98.537 | | 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 200 steps ----------------------- | E(kin)+E(total)=167.956 E(kin)=56.185 temperature=3.200 | | Etotal =138.085 grad(E)=0.256 E(BOND)=38.453 E(ANGL)=39.908 | | E(DIHE)=12.345 E(IMPR)=19.816 E(VDW )=52.176 E(ELEC)=79.757 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=9.009 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 velocity [A/ps] : -0.04665 0.03322 0.00863 ang. mom. [amu A/ps] :-285294.96576 241984.23072 -30667.20515 kin. ener. [Kcal/mol] : 1.18050 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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)=-5778.925 E(kin)=6711.901 temperature=382.296 | | Etotal =-12490.826 grad(E)=31.150 E(BOND)=2332.978 E(ANGL)=1931.411 | | E(DIHE)=2897.565 E(IMPR)=467.833 E(VDW )=592.364 E(ELEC)=-20829.675 | | E(HARM)=0.000 E(CDIH)=21.850 E(NCS )=0.000 E(NOE )=94.849 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 729486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6405.245 E(kin)=6585.558 temperature=375.099 | | Etotal =-12990.803 grad(E)=29.989 E(BOND)=2235.098 E(ANGL)=1812.370 | | E(DIHE)=2908.882 E(IMPR)=309.822 E(VDW )=653.460 E(ELEC)=-21035.988 | | E(HARM)=0.000 E(CDIH)=21.233 E(NCS )=0.000 E(NOE )=104.319 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6179.736 E(kin)=6657.175 temperature=379.179 | | Etotal =-12836.910 grad(E)=30.444 E(BOND)=2262.859 E(ANGL)=1859.572 | | E(DIHE)=2911.404 E(IMPR)=359.557 E(VDW )=575.872 E(ELEC)=-20919.350 | | E(HARM)=0.000 E(CDIH)=16.374 E(NCS )=0.000 E(NOE )=96.802 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.463 E(kin)=57.793 temperature=3.292 | | Etotal =130.012 grad(E)=0.221 E(BOND)=45.123 E(ANGL)=33.840 | | E(DIHE)=8.056 E(IMPR)=31.847 E(VDW )=34.551 E(ELEC)=64.931 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=6.244 | | 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 728541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6533.214 E(kin)=6492.938 temperature=369.824 | | Etotal =-13026.152 grad(E)=30.171 E(BOND)=2266.742 E(ANGL)=1820.454 | | E(DIHE)=2889.765 E(IMPR)=312.458 E(VDW )=718.508 E(ELEC)=-21156.332 | | E(HARM)=0.000 E(CDIH)=14.952 E(NCS )=0.000 E(NOE )=107.302 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6495.219 E(kin)=6597.487 temperature=375.779 | | Etotal =-13092.706 grad(E)=30.063 E(BOND)=2230.611 E(ANGL)=1798.794 | | E(DIHE)=2889.452 E(IMPR)=304.551 E(VDW )=677.718 E(ELEC)=-21111.585 | | E(HARM)=0.000 E(CDIH)=17.375 E(NCS )=0.000 E(NOE )=100.378 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.255 E(kin)=44.477 temperature=2.533 | | Etotal =65.911 grad(E)=0.174 E(BOND)=31.873 E(ANGL)=27.380 | | E(DIHE)=5.723 E(IMPR)=8.184 E(VDW )=29.635 E(ELEC)=57.357 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=8.528 | | 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)=-6337.477 E(kin)=6627.331 temperature=377.479 | | Etotal =-12964.808 grad(E)=30.253 E(BOND)=2246.735 E(ANGL)=1829.183 | | E(DIHE)=2900.428 E(IMPR)=332.054 E(VDW )=626.795 E(ELEC)=-21015.467 | | E(HARM)=0.000 E(CDIH)=16.874 E(NCS )=0.000 E(NOE )=98.590 | | 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 100 steps ----------------------- | E(kin)+E(total)=201.269 E(kin)=59.580 temperature=3.394 | | Etotal =164.260 grad(E)=0.275 E(BOND)=42.261 E(ANGL)=43.254 | | E(DIHE)=13.011 E(IMPR)=36.014 E(VDW )=60.243 E(ELEC)=113.980 | | E(HARM)=0.000 E(CDIH)=4.554 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 | ------------------------------------------------------------------------------- NBONDS: found 728499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6515.475 E(kin)=6673.018 temperature=380.081 | | Etotal =-13188.493 grad(E)=29.861 E(BOND)=2192.602 E(ANGL)=1751.519 | | E(DIHE)=2894.619 E(IMPR)=304.061 E(VDW )=691.816 E(ELEC)=-21128.375 | | E(HARM)=0.000 E(CDIH)=12.010 E(NCS )=0.000 E(NOE )=93.255 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6553.872 E(kin)=6585.905 temperature=375.119 | | Etotal =-13139.777 grad(E)=29.940 E(BOND)=2220.220 E(ANGL)=1785.452 | | E(DIHE)=2892.906 E(IMPR)=311.205 E(VDW )=650.945 E(ELEC)=-21108.784 | | E(HARM)=0.000 E(CDIH)=13.330 E(NCS )=0.000 E(NOE )=94.950 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.007 E(kin)=38.164 temperature=2.174 | | Etotal =47.751 grad(E)=0.144 E(BOND)=36.932 E(ANGL)=28.904 | | E(DIHE)=6.542 E(IMPR)=10.004 E(VDW )=38.207 E(ELEC)=39.248 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=10.335 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6409.609 E(kin)=6613.522 temperature=376.692 | | Etotal =-13023.131 grad(E)=30.149 E(BOND)=2237.897 E(ANGL)=1814.606 | | E(DIHE)=2897.921 E(IMPR)=325.104 E(VDW )=634.845 E(ELEC)=-21046.573 | | E(HARM)=0.000 E(CDIH)=15.693 E(NCS )=0.000 E(NOE )=97.377 | | E(COUP)=0.000 E(CARB)=0.000 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)=194.536 E(kin)=56.863 temperature=3.239 | | Etotal =159.846 grad(E)=0.282 E(BOND)=42.445 E(ANGL)=44.167 | | E(DIHE)=11.820 E(IMPR)=31.538 E(VDW )=55.097 E(ELEC)=105.402 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=8.827 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 728996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6610.147 E(kin)=6573.386 temperature=374.406 | | Etotal =-13183.534 grad(E)=30.078 E(BOND)=2231.002 E(ANGL)=1822.813 | | E(DIHE)=2876.584 E(IMPR)=306.182 E(VDW )=678.183 E(ELEC)=-21199.487 | | E(HARM)=0.000 E(CDIH)=15.940 E(NCS )=0.000 E(NOE )=85.249 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6565.818 E(kin)=6594.121 temperature=375.587 | | Etotal =-13159.939 grad(E)=29.963 E(BOND)=2218.625 E(ANGL)=1794.977 | | E(DIHE)=2874.593 E(IMPR)=306.247 E(VDW )=713.405 E(ELEC)=-21179.664 | | E(HARM)=0.000 E(CDIH)=19.268 E(NCS )=0.000 E(NOE )=92.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.482 E(kin)=38.156 temperature=2.173 | | Etotal =45.659 grad(E)=0.262 E(BOND)=30.086 E(ANGL)=27.020 | | E(DIHE)=12.626 E(IMPR)=10.402 E(VDW )=26.434 E(ELEC)=45.085 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=8.014 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6448.661 E(kin)=6608.672 temperature=376.416 | | Etotal =-13057.333 grad(E)=30.102 E(BOND)=2233.079 E(ANGL)=1809.699 | | E(DIHE)=2892.089 E(IMPR)=320.390 E(VDW )=654.485 E(ELEC)=-21079.846 | | E(HARM)=0.000 E(CDIH)=16.587 E(NCS )=0.000 E(NOE )=96.185 | | 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 200 steps ----------------------- | E(kin)+E(total)=181.957 E(kin)=53.475 temperature=3.046 | | Etotal =152.295 grad(E)=0.288 E(BOND)=40.584 E(ANGL)=41.446 | | E(DIHE)=15.705 E(IMPR)=28.978 E(VDW )=60.072 E(ELEC)=110.280 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=8.875 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 velocity [A/ps] : -0.01814 0.04983 -0.00553 ang. mom. [amu A/ps] : 33579.80907 65212.64587 231106.04697 kin. ener. [Kcal/mol] : 1.00040 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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)=-6912.077 E(kin)=6134.065 temperature=349.383 | | Etotal =-13046.142 grad(E)=30.030 E(BOND)=2196.299 E(ANGL)=1872.433 | | E(DIHE)=2876.584 E(IMPR)=428.656 E(VDW )=678.183 E(ELEC)=-21199.487 | | E(HARM)=0.000 E(CDIH)=15.940 E(NCS )=0.000 E(NOE )=85.249 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 730075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7406.753 E(kin)=6108.264 temperature=347.914 | | Etotal =-13515.018 grad(E)=29.764 E(BOND)=2164.702 E(ANGL)=1712.168 | | E(DIHE)=2891.300 E(IMPR)=309.046 E(VDW )=688.684 E(ELEC)=-21407.636 | | E(HARM)=0.000 E(CDIH)=19.232 E(NCS )=0.000 E(NOE )=107.487 | | 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)=-7212.291 E(kin)=6206.157 temperature=353.490 | | Etotal =-13418.447 grad(E)=29.465 E(BOND)=2159.593 E(ANGL)=1735.371 | | E(DIHE)=2884.864 E(IMPR)=327.145 E(VDW )=654.907 E(ELEC)=-21299.189 | | E(HARM)=0.000 E(CDIH)=21.155 E(NCS )=0.000 E(NOE )=97.706 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.682 E(kin)=51.747 temperature=2.947 | | Etotal =140.467 grad(E)=0.403 E(BOND)=37.113 E(ANGL)=51.944 | | E(DIHE)=5.693 E(IMPR)=24.607 E(VDW )=29.478 E(ELEC)=64.725 | | E(HARM)=0.000 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=8.289 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 730627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7550.318 E(kin)=6153.326 temperature=350.480 | | Etotal =-13703.644 grad(E)=29.215 E(BOND)=2123.605 E(ANGL)=1696.999 | | E(DIHE)=2898.017 E(IMPR)=313.992 E(VDW )=724.770 E(ELEC)=-21570.186 | | E(HARM)=0.000 E(CDIH)=14.330 E(NCS )=0.000 E(NOE )=94.828 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7463.093 E(kin)=6162.738 temperature=351.017 | | Etotal =-13625.832 grad(E)=29.121 E(BOND)=2138.209 E(ANGL)=1689.048 | | E(DIHE)=2893.807 E(IMPR)=307.885 E(VDW )=701.831 E(ELEC)=-21465.705 | | E(HARM)=0.000 E(CDIH)=13.586 E(NCS )=0.000 E(NOE )=95.508 | | 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)=59.806 E(kin)=53.905 temperature=3.070 | | Etotal =81.993 grad(E)=0.329 E(BOND)=31.717 E(ANGL)=29.365 | | E(DIHE)=5.564 E(IMPR)=15.412 E(VDW )=21.004 E(ELEC)=67.903 | | E(HARM)=0.000 E(CDIH)=2.964 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 100 steps ----------------------------- | E(kin)+E(total)=-7337.692 E(kin)=6184.448 temperature=352.253 | | Etotal =-13522.139 grad(E)=29.293 E(BOND)=2148.901 E(ANGL)=1712.210 | | E(DIHE)=2889.336 E(IMPR)=317.515 E(VDW )=678.369 E(ELEC)=-21382.447 | | E(HARM)=0.000 E(CDIH)=17.370 E(NCS )=0.000 E(NOE )=96.607 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.593 E(kin)=57.123 temperature=3.254 | | Etotal =154.851 grad(E)=0.406 E(BOND)=36.138 E(ANGL)=48.132 | | E(DIHE)=7.188 E(IMPR)=22.678 E(VDW )=34.720 E(ELEC)=106.451 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=7.398 | | 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 731674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7582.357 E(kin)=6162.191 temperature=350.985 | | Etotal =-13744.547 grad(E)=29.162 E(BOND)=2138.803 E(ANGL)=1699.686 | | E(DIHE)=2895.560 E(IMPR)=310.808 E(VDW )=780.518 E(ELEC)=-21689.126 | | E(HARM)=0.000 E(CDIH)=10.025 E(NCS )=0.000 E(NOE )=109.179 | | 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)=-7584.892 E(kin)=6149.637 temperature=350.270 | | Etotal =-13734.529 grad(E)=29.032 E(BOND)=2131.891 E(ANGL)=1682.030 | | E(DIHE)=2884.109 E(IMPR)=315.381 E(VDW )=763.404 E(ELEC)=-21621.925 | | E(HARM)=0.000 E(CDIH)=13.194 E(NCS )=0.000 E(NOE )=97.387 | | 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)=30.564 E(kin)=47.691 temperature=2.716 | | Etotal =52.982 grad(E)=0.282 E(BOND)=29.586 E(ANGL)=34.496 | | E(DIHE)=7.383 E(IMPR)=8.082 E(VDW )=34.724 E(ELEC)=39.855 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=5.281 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7420.092 E(kin)=6172.844 temperature=351.592 | | Etotal =-13592.936 grad(E)=29.206 E(BOND)=2143.231 E(ANGL)=1702.150 | | E(DIHE)=2887.594 E(IMPR)=316.804 E(VDW )=706.714 E(ELEC)=-21462.273 | | E(HARM)=0.000 E(CDIH)=15.978 E(NCS )=0.000 E(NOE )=96.867 | | 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 150 steps ----------------------- | E(kin)+E(total)=183.711 E(kin)=56.593 temperature=3.223 | | Etotal =164.152 grad(E)=0.389 E(BOND)=35.025 E(ANGL)=46.298 | | E(DIHE)=7.661 E(IMPR)=19.122 E(VDW )=53.033 E(ELEC)=144.321 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=6.777 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 734113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7658.802 E(kin)=6156.510 temperature=350.662 | | Etotal =-13815.312 grad(E)=29.048 E(BOND)=2114.911 E(ANGL)=1682.348 | | E(DIHE)=2902.221 E(IMPR)=303.624 E(VDW )=783.699 E(ELEC)=-21711.490 | | E(HARM)=0.000 E(CDIH)=17.025 E(NCS )=0.000 E(NOE )=92.349 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7655.430 E(kin)=6153.797 temperature=350.507 | | Etotal =-13809.227 grad(E)=28.943 E(BOND)=2124.049 E(ANGL)=1686.075 | | E(DIHE)=2895.578 E(IMPR)=302.870 E(VDW )=781.369 E(ELEC)=-21706.407 | | E(HARM)=0.000 E(CDIH)=13.798 E(NCS )=0.000 E(NOE )=93.442 | | 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)=27.663 E(kin)=38.260 temperature=2.179 | | Etotal =40.267 grad(E)=0.251 E(BOND)=31.780 E(ANGL)=24.822 | | E(DIHE)=6.988 E(IMPR)=14.084 E(VDW )=10.007 E(ELEC)=24.633 | | E(HARM)=0.000 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=12.135 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7478.926 E(kin)=6168.082 temperature=351.321 | | Etotal =-13647.009 grad(E)=29.140 E(BOND)=2138.435 E(ANGL)=1698.131 | | E(DIHE)=2889.590 E(IMPR)=313.320 E(VDW )=725.378 E(ELEC)=-21523.307 | | E(HARM)=0.000 E(CDIH)=15.433 E(NCS )=0.000 E(NOE )=96.011 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=189.442 E(kin)=53.255 temperature=3.033 | | Etotal =171.425 grad(E)=0.377 E(BOND)=35.235 E(ANGL)=42.546 | | E(DIHE)=8.257 E(IMPR)=18.979 E(VDW )=56.386 E(ELEC)=164.159 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=8.571 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 velocity [A/ps] : 0.00741 0.00413 -0.00668 ang. mom. [amu A/ps] : 81168.46935 44163.52738 -50361.06806 kin. ener. [Kcal/mol] : 0.04100 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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)=-7851.620 E(kin)=5828.226 temperature=331.963 | | Etotal =-13679.846 grad(E)=29.089 E(BOND)=2081.747 E(ANGL)=1729.529 | | E(DIHE)=2902.221 E(IMPR)=425.074 E(VDW )=783.699 E(ELEC)=-21711.490 | | E(HARM)=0.000 E(CDIH)=17.025 E(NCS )=0.000 E(NOE )=92.349 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8394.205 E(kin)=5793.687 temperature=329.996 | | Etotal =-14187.893 grad(E)=28.015 E(BOND)=1998.736 E(ANGL)=1517.713 | | E(DIHE)=2896.416 E(IMPR)=291.388 E(VDW )=820.207 E(ELEC)=-21834.530 | | E(HARM)=0.000 E(CDIH)=16.862 E(NCS )=0.000 E(NOE )=105.315 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8188.622 E(kin)=5772.029 temperature=328.763 | | Etotal =-13960.652 grad(E)=28.463 E(BOND)=2028.881 E(ANGL)=1600.682 | | E(DIHE)=2885.483 E(IMPR)=326.334 E(VDW )=792.804 E(ELEC)=-21707.778 | | E(HARM)=0.000 E(CDIH)=16.359 E(NCS )=0.000 E(NOE )=96.583 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.710 E(kin)=43.511 temperature=2.478 | | Etotal =124.038 grad(E)=0.238 E(BOND)=31.345 E(ANGL)=42.541 | | E(DIHE)=11.612 E(IMPR)=25.200 E(VDW )=32.381 E(ELEC)=48.105 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=9.821 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8555.419 E(kin)=5670.388 temperature=322.973 | | Etotal =-14225.807 grad(E)=27.980 E(BOND)=2021.604 E(ANGL)=1560.720 | | E(DIHE)=2872.680 E(IMPR)=307.948 E(VDW )=846.115 E(ELEC)=-21947.870 | | E(HARM)=0.000 E(CDIH)=9.691 E(NCS )=0.000 E(NOE )=103.307 | | 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)=-8505.560 E(kin)=5722.101 temperature=325.919 | | Etotal =-14227.661 grad(E)=28.088 E(BOND)=1996.510 E(ANGL)=1576.992 | | E(DIHE)=2869.952 E(IMPR)=304.592 E(VDW )=841.980 E(ELEC)=-21926.639 | | E(HARM)=0.000 E(CDIH)=12.919 E(NCS )=0.000 E(NOE )=96.033 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.605 E(kin)=30.293 temperature=1.725 | | Etotal =51.880 grad(E)=0.179 E(BOND)=25.415 E(ANGL)=24.113 | | E(DIHE)=9.280 E(IMPR)=10.621 E(VDW )=18.758 E(ELEC)=60.323 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=6.270 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8347.091 E(kin)=5747.065 temperature=327.341 | | Etotal =-14094.156 grad(E)=28.276 E(BOND)=2012.695 E(ANGL)=1588.837 | | E(DIHE)=2877.718 E(IMPR)=315.463 E(VDW )=817.392 E(ELEC)=-21817.208 | | E(HARM)=0.000 E(CDIH)=14.639 E(NCS )=0.000 E(NOE )=96.308 | | E(COUP)=0.000 E(CARB)=0.000 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)=192.782 E(kin)=45.040 temperature=2.565 | | Etotal =163.896 grad(E)=0.282 E(BOND)=32.805 E(ANGL)=36.550 | | E(DIHE)=13.069 E(IMPR)=22.183 E(VDW )=36.121 E(ELEC)=122.277 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=8.244 | | 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 736217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8556.469 E(kin)=5752.401 temperature=327.645 | | Etotal =-14308.870 grad(E)=27.744 E(BOND)=2008.648 E(ANGL)=1557.656 | | E(DIHE)=2886.027 E(IMPR)=281.989 E(VDW )=855.424 E(ELEC)=-22012.861 | | E(HARM)=0.000 E(CDIH)=17.291 E(NCS )=0.000 E(NOE )=96.957 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8540.740 E(kin)=5707.958 temperature=325.113 | | Etotal =-14248.699 grad(E)=28.037 E(BOND)=2002.983 E(ANGL)=1577.562 | | E(DIHE)=2891.473 E(IMPR)=292.720 E(VDW )=860.193 E(ELEC)=-21980.913 | | E(HARM)=0.000 E(CDIH)=14.538 E(NCS )=0.000 E(NOE )=92.745 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.540 E(kin)=27.896 temperature=1.589 | | Etotal =28.808 grad(E)=0.172 E(BOND)=26.732 E(ANGL)=22.826 | | E(DIHE)=9.039 E(IMPR)=12.917 E(VDW )=18.047 E(ELEC)=41.507 | | E(HARM)=0.000 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=5.474 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8411.641 E(kin)=5734.030 temperature=326.598 | | Etotal =-14145.670 grad(E)=28.196 E(BOND)=2009.458 E(ANGL)=1585.079 | | E(DIHE)=2882.303 E(IMPR)=307.882 E(VDW )=831.659 E(ELEC)=-21871.777 | | E(HARM)=0.000 E(CDIH)=14.605 E(NCS )=0.000 E(NOE )=95.120 | | 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 150 steps ----------------------- | E(kin)+E(total)=182.044 E(kin)=44.178 temperature=2.516 | | Etotal =153.271 grad(E)=0.275 E(BOND)=31.251 E(ANGL)=33.053 | | E(DIHE)=13.533 E(IMPR)=22.330 E(VDW )=37.222 E(ELEC)=128.442 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=7.623 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8665.702 E(kin)=5684.619 temperature=323.784 | | Etotal =-14350.322 grad(E)=27.908 E(BOND)=1999.418 E(ANGL)=1579.017 | | E(DIHE)=2874.009 E(IMPR)=289.874 E(VDW )=785.187 E(ELEC)=-21978.920 | | E(HARM)=0.000 E(CDIH)=19.137 E(NCS )=0.000 E(NOE )=81.957 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8615.344 E(kin)=5718.558 temperature=325.717 | | Etotal =-14333.902 grad(E)=27.945 E(BOND)=1983.880 E(ANGL)=1577.775 | | E(DIHE)=2881.655 E(IMPR)=291.951 E(VDW )=806.040 E(ELEC)=-21983.203 | | E(HARM)=0.000 E(CDIH)=15.246 E(NCS )=0.000 E(NOE )=92.754 | | 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)=23.909 E(kin)=28.603 temperature=1.629 | | Etotal =32.858 grad(E)=0.150 E(BOND)=24.803 E(ANGL)=18.968 | | E(DIHE)=7.629 E(IMPR)=11.891 E(VDW )=19.149 E(ELEC)=17.639 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=4.018 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8462.567 E(kin)=5730.162 temperature=326.378 | | Etotal =-14192.728 grad(E)=28.133 E(BOND)=2003.063 E(ANGL)=1583.253 | | E(DIHE)=2882.141 E(IMPR)=303.899 E(VDW )=825.254 E(ELEC)=-21899.633 | | E(HARM)=0.000 E(CDIH)=14.765 E(NCS )=0.000 E(NOE )=94.529 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=181.048 E(kin)=41.391 temperature=2.358 | | Etotal =156.628 grad(E)=0.272 E(BOND)=31.764 E(ANGL)=30.321 | | E(DIHE)=12.328 E(IMPR)=21.375 E(VDW )=35.410 E(ELEC)=121.568 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=6.977 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 velocity [A/ps] : -0.02534 0.02989 0.00279 ang. mom. [amu A/ps] : 381733.59998 -37393.72511 123612.24696 kin. ener. [Kcal/mol] : 0.54315 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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)=-8927.253 E(kin)=5294.688 temperature=301.574 | | Etotal =-14221.941 grad(E)=28.061 E(BOND)=1966.834 E(ANGL)=1626.405 | | E(DIHE)=2874.009 E(IMPR)=403.450 E(VDW )=785.187 E(ELEC)=-21978.920 | | E(HARM)=0.000 E(CDIH)=19.137 E(NCS )=0.000 E(NOE )=81.957 | | 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 737178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9510.291 E(kin)=5298.304 temperature=301.780 | | Etotal =-14808.595 grad(E)=26.960 E(BOND)=1875.985 E(ANGL)=1448.399 | | E(DIHE)=2891.377 E(IMPR)=298.078 E(VDW )=889.233 E(ELEC)=-22319.758 | | E(HARM)=0.000 E(CDIH)=17.831 E(NCS )=0.000 E(NOE )=90.260 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9266.693 E(kin)=5338.151 temperature=304.050 | | Etotal =-14604.844 grad(E)=27.373 E(BOND)=1902.291 E(ANGL)=1512.924 | | E(DIHE)=2884.122 E(IMPR)=310.269 E(VDW )=799.035 E(ELEC)=-22119.646 | | E(HARM)=0.000 E(CDIH)=16.124 E(NCS )=0.000 E(NOE )=90.038 | | 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 50 steps ----------------------- | E(kin)+E(total)=170.746 E(kin)=32.911 temperature=1.875 | | Etotal =150.149 grad(E)=0.281 E(BOND)=35.528 E(ANGL)=41.905 | | E(DIHE)=7.990 E(IMPR)=25.743 E(VDW )=37.584 E(ELEC)=87.090 | | E(HARM)=0.000 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=7.641 | | 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 737581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9570.148 E(kin)=5254.044 temperature=299.259 | | Etotal =-14824.191 grad(E)=27.044 E(BOND)=1917.054 E(ANGL)=1451.253 | | E(DIHE)=2885.368 E(IMPR)=271.483 E(VDW )=838.666 E(ELEC)=-22308.335 | | E(HARM)=0.000 E(CDIH)=14.341 E(NCS )=0.000 E(NOE )=105.980 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9551.077 E(kin)=5273.343 temperature=300.358 | | Etotal =-14824.420 grad(E)=26.994 E(BOND)=1883.119 E(ANGL)=1454.991 | | E(DIHE)=2886.351 E(IMPR)=285.611 E(VDW )=920.690 E(ELEC)=-22367.184 | | E(HARM)=0.000 E(CDIH)=15.215 E(NCS )=0.000 E(NOE )=96.787 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.128 E(kin)=26.080 temperature=1.485 | | Etotal =30.482 grad(E)=0.140 E(BOND)=31.356 E(ANGL)=29.556 | | E(DIHE)=7.916 E(IMPR)=11.650 E(VDW )=33.614 E(ELEC)=39.161 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=8.153 | | 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)=-9408.885 E(kin)=5305.747 temperature=302.204 | | Etotal =-14714.632 grad(E)=27.184 E(BOND)=1892.705 E(ANGL)=1483.957 | | E(DIHE)=2885.237 E(IMPR)=297.940 E(VDW )=859.862 E(ELEC)=-22243.415 | | E(HARM)=0.000 E(CDIH)=15.670 E(NCS )=0.000 E(NOE )=93.412 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=187.191 E(kin)=43.951 temperature=2.503 | | Etotal =154.241 grad(E)=0.292 E(BOND)=34.851 E(ANGL)=46.410 | | E(DIHE)=8.031 E(IMPR)=23.478 E(VDW )=70.507 E(ELEC)=140.988 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=8.592 | | 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 738419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9671.164 E(kin)=5280.504 temperature=300.766 | | Etotal =-14951.667 grad(E)=26.785 E(BOND)=1865.112 E(ANGL)=1441.447 | | E(DIHE)=2863.757 E(IMPR)=280.473 E(VDW )=952.995 E(ELEC)=-22474.662 | | E(HARM)=0.000 E(CDIH)=19.849 E(NCS )=0.000 E(NOE )=99.362 | | 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)=-9640.418 E(kin)=5280.460 temperature=300.764 | | Etotal =-14920.879 grad(E)=26.834 E(BOND)=1871.455 E(ANGL)=1451.396 | | E(DIHE)=2874.261 E(IMPR)=284.551 E(VDW )=857.252 E(ELEC)=-22366.952 | | E(HARM)=0.000 E(CDIH)=14.219 E(NCS )=0.000 E(NOE )=92.939 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.027 E(kin)=24.506 temperature=1.396 | | Etotal =32.009 grad(E)=0.094 E(BOND)=21.036 E(ANGL)=15.261 | | E(DIHE)=7.711 E(IMPR)=8.864 E(VDW )=44.040 E(ELEC)=53.237 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=6.008 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9486.063 E(kin)=5297.318 temperature=301.724 | | Etotal =-14783.381 grad(E)=27.067 E(BOND)=1885.622 E(ANGL)=1473.103 | | E(DIHE)=2881.578 E(IMPR)=293.477 E(VDW )=858.992 E(ELEC)=-22284.594 | | E(HARM)=0.000 E(CDIH)=15.186 E(NCS )=0.000 E(NOE )=93.255 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.836 E(kin)=40.374 temperature=2.300 | | Etotal =160.171 grad(E)=0.295 E(BOND)=32.521 E(ANGL)=41.823 | | E(DIHE)=9.465 E(IMPR)=20.821 E(VDW )=62.946 E(ELEC)=132.620 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=7.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9762.768 E(kin)=5248.361 temperature=298.936 | | Etotal =-15011.129 grad(E)=26.921 E(BOND)=1895.392 E(ANGL)=1431.515 | | E(DIHE)=2870.009 E(IMPR)=277.097 E(VDW )=874.945 E(ELEC)=-22478.367 | | E(HARM)=0.000 E(CDIH)=12.262 E(NCS )=0.000 E(NOE )=106.017 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9722.514 E(kin)=5277.912 temperature=300.619 | | Etotal =-15000.426 grad(E)=26.745 E(BOND)=1860.980 E(ANGL)=1426.025 | | E(DIHE)=2873.002 E(IMPR)=288.298 E(VDW )=901.530 E(ELEC)=-22465.850 | | E(HARM)=0.000 E(CDIH)=16.400 E(NCS )=0.000 E(NOE )=99.191 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.290 E(kin)=27.234 temperature=1.551 | | Etotal =35.745 grad(E)=0.143 E(BOND)=24.113 E(ANGL)=22.105 | | E(DIHE)=4.277 E(IMPR)=9.974 E(VDW )=26.292 E(ELEC)=25.566 | | E(HARM)=0.000 E(CDIH)=4.259 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 200 steps ----------------------------- | E(kin)+E(total)=-9545.176 E(kin)=5292.466 temperature=301.448 | | Etotal =-14837.642 grad(E)=26.986 E(BOND)=1879.461 E(ANGL)=1461.334 | | E(DIHE)=2879.434 E(IMPR)=292.182 E(VDW )=869.627 E(ELEC)=-22329.908 | | E(HARM)=0.000 E(CDIH)=15.489 E(NCS )=0.000 E(NOE )=94.739 | | 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 200 steps ----------------------- | E(kin)+E(total)=193.462 E(kin)=38.452 temperature=2.190 | | Etotal =168.503 grad(E)=0.300 E(BOND)=32.441 E(ANGL)=43.007 | | E(DIHE)=9.250 E(IMPR)=18.842 E(VDW )=59.023 E(ELEC)=139.694 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=7.703 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 velocity [A/ps] : -0.03028 0.00360 0.02830 ang. mom. [amu A/ps] : 79729.75350 263720.83983 28280.91284 kin. ener. [Kcal/mol] : 0.60893 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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)=-10095.590 E(kin)=4814.062 temperature=274.199 | | Etotal =-14909.652 grad(E)=27.154 E(BOND)=1865.505 E(ANGL)=1472.266 | | E(DIHE)=2870.009 E(IMPR)=367.710 E(VDW )=874.945 E(ELEC)=-22478.367 | | E(HARM)=0.000 E(CDIH)=12.262 E(NCS )=0.000 E(NOE )=106.017 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10598.876 E(kin)=4829.078 temperature=275.054 | | Etotal =-15427.954 grad(E)=26.028 E(BOND)=1811.873 E(ANGL)=1332.185 | | E(DIHE)=2867.135 E(IMPR)=273.679 E(VDW )=907.648 E(ELEC)=-22745.570 | | E(HARM)=0.000 E(CDIH)=15.737 E(NCS )=0.000 E(NOE )=109.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10402.369 E(kin)=4889.712 temperature=278.508 | | Etotal =-15292.081 grad(E)=26.184 E(BOND)=1821.363 E(ANGL)=1377.871 | | E(DIHE)=2881.829 E(IMPR)=273.819 E(VDW )=877.061 E(ELEC)=-22631.522 | | E(HARM)=0.000 E(CDIH)=14.945 E(NCS )=0.000 E(NOE )=92.553 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.841 E(kin)=40.189 temperature=2.289 | | Etotal =125.945 grad(E)=0.291 E(BOND)=36.263 E(ANGL)=37.825 | | E(DIHE)=6.411 E(IMPR)=17.361 E(VDW )=32.990 E(ELEC)=99.995 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=6.909 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10653.840 E(kin)=4807.251 temperature=273.811 | | Etotal =-15461.091 grad(E)=25.826 E(BOND)=1845.456 E(ANGL)=1340.173 | | E(DIHE)=2883.025 E(IMPR)=271.872 E(VDW )=890.766 E(ELEC)=-22811.965 | | E(HARM)=0.000 E(CDIH)=17.328 E(NCS )=0.000 E(NOE )=102.253 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10624.362 E(kin)=4833.648 temperature=275.314 | | Etotal =-15458.010 grad(E)=25.877 E(BOND)=1798.333 E(ANGL)=1349.140 | | E(DIHE)=2872.383 E(IMPR)=263.130 E(VDW )=899.404 E(ELEC)=-22751.123 | | E(HARM)=0.000 E(CDIH)=14.833 E(NCS )=0.000 E(NOE )=95.890 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.658 E(kin)=28.448 temperature=1.620 | | Etotal =35.642 grad(E)=0.185 E(BOND)=31.539 E(ANGL)=21.633 | | E(DIHE)=4.882 E(IMPR)=11.476 E(VDW )=19.144 E(ELEC)=44.306 | | E(HARM)=0.000 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=6.801 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10513.366 E(kin)=4861.680 temperature=276.911 | | Etotal =-15375.046 grad(E)=26.030 E(BOND)=1809.848 E(ANGL)=1363.506 | | E(DIHE)=2877.106 E(IMPR)=268.475 E(VDW )=888.232 E(ELEC)=-22691.323 | | E(HARM)=0.000 E(CDIH)=14.889 E(NCS )=0.000 E(NOE )=94.222 | | 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 100 steps ----------------------- | E(kin)+E(total)=153.390 E(kin)=44.699 temperature=2.546 | | Etotal =124.296 grad(E)=0.288 E(BOND)=35.881 E(ANGL)=33.996 | | E(DIHE)=7.401 E(IMPR)=15.656 E(VDW )=29.193 E(ELEC)=97.760 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=7.055 | | 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 744266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10686.450 E(kin)=4858.755 temperature=276.744 | | Etotal =-15545.205 grad(E)=25.736 E(BOND)=1807.686 E(ANGL)=1304.086 | | E(DIHE)=2886.332 E(IMPR)=273.317 E(VDW )=1056.822 E(ELEC)=-22975.944 | | E(HARM)=0.000 E(CDIH)=10.046 E(NCS )=0.000 E(NOE )=92.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10677.926 E(kin)=4833.941 temperature=275.331 | | Etotal =-15511.867 grad(E)=25.780 E(BOND)=1789.903 E(ANGL)=1355.422 | | E(DIHE)=2880.639 E(IMPR)=263.644 E(VDW )=971.244 E(ELEC)=-22874.754 | | E(HARM)=0.000 E(CDIH)=12.013 E(NCS )=0.000 E(NOE )=90.022 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.786 E(kin)=25.002 temperature=1.424 | | Etotal =23.641 grad(E)=0.091 E(BOND)=29.519 E(ANGL)=29.386 | | E(DIHE)=4.741 E(IMPR)=10.517 E(VDW )=74.781 E(ELEC)=88.294 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=9.102 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10568.219 E(kin)=4852.434 temperature=276.384 | | Etotal =-15420.653 grad(E)=25.947 E(BOND)=1803.200 E(ANGL)=1360.811 | | E(DIHE)=2878.284 E(IMPR)=266.864 E(VDW )=915.903 E(ELEC)=-22752.467 | | E(HARM)=0.000 E(CDIH)=13.930 E(NCS )=0.000 E(NOE )=92.822 | | 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 150 steps ----------------------- | E(kin)+E(total)=147.506 E(kin)=41.368 temperature=2.356 | | Etotal =121.021 grad(E)=0.268 E(BOND)=35.173 E(ANGL)=32.754 | | E(DIHE)=6.840 E(IMPR)=14.334 E(VDW )=62.957 E(ELEC)=128.246 | | E(HARM)=0.000 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=8.045 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10828.388 E(kin)=4837.352 temperature=275.525 | | Etotal =-15665.740 grad(E)=25.682 E(BOND)=1786.850 E(ANGL)=1364.190 | | E(DIHE)=2883.311 E(IMPR)=256.066 E(VDW )=1004.609 E(ELEC)=-23058.589 | | E(HARM)=0.000 E(CDIH)=12.181 E(NCS )=0.000 E(NOE )=85.644 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10769.051 E(kin)=4845.245 temperature=275.975 | | Etotal =-15614.296 grad(E)=25.626 E(BOND)=1776.999 E(ANGL)=1346.347 | | E(DIHE)=2886.747 E(IMPR)=268.794 E(VDW )=1027.142 E(ELEC)=-23025.821 | | E(HARM)=0.000 E(CDIH)=11.974 E(NCS )=0.000 E(NOE )=93.522 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.681 E(kin)=23.453 temperature=1.336 | | Etotal =47.715 grad(E)=0.133 E(BOND)=27.142 E(ANGL)=22.690 | | E(DIHE)=4.891 E(IMPR)=10.351 E(VDW )=13.969 E(ELEC)=34.864 | | E(HARM)=0.000 E(CDIH)=1.749 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 200 steps ----------------------------- | E(kin)+E(total)=-10618.427 E(kin)=4850.636 temperature=276.282 | | Etotal =-15469.064 grad(E)=25.867 E(BOND)=1796.650 E(ANGL)=1357.195 | | E(DIHE)=2880.399 E(IMPR)=267.347 E(VDW )=943.712 E(ELEC)=-22820.805 | | E(HARM)=0.000 E(CDIH)=13.441 E(NCS )=0.000 E(NOE )=92.997 | | 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 200 steps ----------------------- | E(kin)+E(total)=156.214 E(kin)=37.825 temperature=2.154 | | Etotal =136.325 grad(E)=0.279 E(BOND)=35.224 E(ANGL)=31.186 | | E(DIHE)=7.382 E(IMPR)=13.475 E(VDW )=73.086 E(ELEC)=163.247 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=8.182 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 velocity [A/ps] : 0.03282 0.02426 -0.02453 ang. mom. [amu A/ps] :-154297.51074 148845.65584 56470.91490 kin. ener. [Kcal/mol] : 0.79809 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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)=-11150.976 E(kin)=4415.568 temperature=251.501 | | Etotal =-15566.544 grad(E)=26.033 E(BOND)=1758.868 E(ANGL)=1408.154 | | E(DIHE)=2883.311 E(IMPR)=339.280 E(VDW )=1004.609 E(ELEC)=-23058.589 | | E(HARM)=0.000 E(CDIH)=12.181 E(NCS )=0.000 E(NOE )=85.644 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 748415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11682.411 E(kin)=4399.113 temperature=250.564 | | Etotal =-16081.524 grad(E)=25.275 E(BOND)=1758.277 E(ANGL)=1225.572 | | E(DIHE)=2893.586 E(IMPR)=247.979 E(VDW )=985.083 E(ELEC)=-23306.917 | | E(HARM)=0.000 E(CDIH)=10.932 E(NCS )=0.000 E(NOE )=103.965 | | 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)=-11452.787 E(kin)=4454.572 temperature=253.723 | | Etotal =-15907.359 grad(E)=25.221 E(BOND)=1721.766 E(ANGL)=1290.573 | | E(DIHE)=2886.616 E(IMPR)=267.275 E(VDW )=971.580 E(ELEC)=-23148.555 | | E(HARM)=0.000 E(CDIH)=12.731 E(NCS )=0.000 E(NOE )=90.655 | | 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 50 steps ----------------------- | E(kin)+E(total)=152.433 E(kin)=32.772 temperature=1.867 | | Etotal =139.974 grad(E)=0.323 E(BOND)=26.117 E(ANGL)=42.880 | | E(DIHE)=7.899 E(IMPR)=15.081 E(VDW )=18.500 E(ELEC)=86.193 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=8.925 | | 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 749750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11815.509 E(kin)=4394.402 temperature=250.296 | | Etotal =-16209.910 grad(E)=24.981 E(BOND)=1718.113 E(ANGL)=1249.849 | | E(DIHE)=2884.551 E(IMPR)=277.795 E(VDW )=1037.318 E(ELEC)=-23479.205 | | E(HARM)=0.000 E(CDIH)=13.498 E(NCS )=0.000 E(NOE )=88.169 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11789.111 E(kin)=4405.150 temperature=250.908 | | Etotal =-16194.261 grad(E)=24.755 E(BOND)=1695.912 E(ANGL)=1240.014 | | E(DIHE)=2886.448 E(IMPR)=251.811 E(VDW )=1022.314 E(ELEC)=-23397.732 | | E(HARM)=0.000 E(CDIH)=15.408 E(NCS )=0.000 E(NOE )=91.564 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.169 E(kin)=27.892 temperature=1.589 | | Etotal =38.018 grad(E)=0.287 E(BOND)=19.620 E(ANGL)=25.961 | | E(DIHE)=9.880 E(IMPR)=11.820 E(VDW )=35.494 E(ELEC)=60.245 | | E(HARM)=0.000 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=7.854 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11620.949 E(kin)=4429.861 temperature=252.315 | | Etotal =-16050.810 grad(E)=24.988 E(BOND)=1708.839 E(ANGL)=1265.293 | | E(DIHE)=2886.532 E(IMPR)=259.543 E(VDW )=996.947 E(ELEC)=-23273.143 | | E(HARM)=0.000 E(CDIH)=14.069 E(NCS )=0.000 E(NOE )=91.109 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=201.851 E(kin)=39.199 temperature=2.233 | | Etotal =176.344 grad(E)=0.384 E(BOND)=26.470 E(ANGL)=43.536 | | E(DIHE)=8.945 E(IMPR)=15.600 E(VDW )=38.007 E(ELEC)=145.092 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=8.419 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11860.523 E(kin)=4446.356 temperature=253.255 | | Etotal =-16306.879 grad(E)=24.446 E(BOND)=1678.423 E(ANGL)=1179.756 | | E(DIHE)=2871.405 E(IMPR)=245.957 E(VDW )=1100.149 E(ELEC)=-23503.905 | | E(HARM)=0.000 E(CDIH)=13.431 E(NCS )=0.000 E(NOE )=107.904 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11850.890 E(kin)=4395.012 temperature=250.331 | | Etotal =-16245.903 grad(E)=24.672 E(BOND)=1697.831 E(ANGL)=1224.962 | | E(DIHE)=2871.320 E(IMPR)=250.953 E(VDW )=1075.682 E(ELEC)=-23472.015 | | E(HARM)=0.000 E(CDIH)=15.042 E(NCS )=0.000 E(NOE )=90.324 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.662 E(kin)=29.103 temperature=1.658 | | Etotal =32.949 grad(E)=0.288 E(BOND)=25.759 E(ANGL)=27.653 | | E(DIHE)=8.438 E(IMPR)=11.063 E(VDW )=14.331 E(ELEC)=23.475 | | E(HARM)=0.000 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=6.898 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11697.596 E(kin)=4418.245 temperature=251.654 | | Etotal =-16115.841 grad(E)=24.883 E(BOND)=1705.170 E(ANGL)=1251.849 | | E(DIHE)=2881.461 E(IMPR)=256.680 E(VDW )=1023.192 E(ELEC)=-23339.434 | | E(HARM)=0.000 E(CDIH)=14.393 E(NCS )=0.000 E(NOE )=90.847 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=197.496 E(kin)=39.706 temperature=2.262 | | Etotal =171.905 grad(E)=0.385 E(BOND)=26.743 E(ANGL)=43.358 | | E(DIHE)=11.336 E(IMPR)=14.813 E(VDW )=49.082 E(ELEC)=151.681 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=7.953 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 753919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11952.793 E(kin)=4444.272 temperature=253.136 | | Etotal =-16397.066 grad(E)=24.218 E(BOND)=1673.704 E(ANGL)=1193.978 | | E(DIHE)=2861.801 E(IMPR)=237.111 E(VDW )=1126.298 E(ELEC)=-23597.323 | | E(HARM)=0.000 E(CDIH)=15.072 E(NCS )=0.000 E(NOE )=92.293 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11921.273 E(kin)=4400.206 temperature=250.626 | | Etotal =-16321.479 grad(E)=24.594 E(BOND)=1684.367 E(ANGL)=1213.656 | | E(DIHE)=2864.693 E(IMPR)=255.077 E(VDW )=1078.897 E(ELEC)=-23526.269 | | E(HARM)=0.000 E(CDIH)=16.438 E(NCS )=0.000 E(NOE )=91.662 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.913 E(kin)=26.656 temperature=1.518 | | Etotal =32.380 grad(E)=0.202 E(BOND)=20.144 E(ANGL)=22.314 | | E(DIHE)=6.031 E(IMPR)=5.892 E(VDW )=28.717 E(ELEC)=52.967 | | E(HARM)=0.000 E(CDIH)=3.362 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11753.515 E(kin)=4413.735 temperature=251.397 | | Etotal =-16167.250 grad(E)=24.811 E(BOND)=1699.969 E(ANGL)=1242.301 | | E(DIHE)=2877.269 E(IMPR)=256.279 E(VDW )=1037.118 E(ELEC)=-23386.143 | | E(HARM)=0.000 E(CDIH)=14.905 E(NCS )=0.000 E(NOE )=91.051 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=196.951 E(kin)=37.697 temperature=2.147 | | Etotal =174.225 grad(E)=0.370 E(BOND)=26.814 E(ANGL)=42.520 | | E(DIHE)=12.577 E(IMPR)=13.181 E(VDW )=50.939 E(ELEC)=156.530 | | E(HARM)=0.000 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=7.522 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 velocity [A/ps] : -0.01966 -0.00592 -0.03902 ang. mom. [amu A/ps] :-263626.30768 -57505.64866 88757.27842 kin. ener. [Kcal/mol] : 0.68409 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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)=-12379.927 E(kin)=3926.222 temperature=223.629 | | Etotal =-16306.149 grad(E)=24.741 E(BOND)=1647.876 E(ANGL)=1230.184 | | E(DIHE)=2861.801 E(IMPR)=317.650 E(VDW )=1126.298 E(ELEC)=-23597.323 | | E(HARM)=0.000 E(CDIH)=15.072 E(NCS )=0.000 E(NOE )=92.293 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12821.810 E(kin)=3991.008 temperature=227.319 | | Etotal =-16812.818 grad(E)=23.433 E(BOND)=1586.677 E(ANGL)=1109.733 | | E(DIHE)=2869.898 E(IMPR)=243.915 E(VDW )=1222.049 E(ELEC)=-23949.285 | | E(HARM)=0.000 E(CDIH)=11.518 E(NCS )=0.000 E(NOE )=92.678 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12632.193 E(kin)=4005.016 temperature=228.117 | | Etotal =-16637.210 grad(E)=23.881 E(BOND)=1602.508 E(ANGL)=1149.936 | | E(DIHE)=2866.766 E(IMPR)=256.355 E(VDW )=1107.675 E(ELEC)=-23730.459 | | E(HARM)=0.000 E(CDIH)=14.111 E(NCS )=0.000 E(NOE )=95.898 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.770 E(kin)=27.906 temperature=1.589 | | Etotal =128.717 grad(E)=0.260 E(BOND)=21.175 E(ANGL)=33.710 | | E(DIHE)=5.257 E(IMPR)=13.718 E(VDW )=53.575 E(ELEC)=118.882 | | E(HARM)=0.000 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=5.413 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12982.957 E(kin)=3972.077 temperature=226.241 | | Etotal =-16955.034 grad(E)=23.411 E(BOND)=1616.210 E(ANGL)=1112.187 | | E(DIHE)=2867.565 E(IMPR)=248.724 E(VDW )=1112.265 E(ELEC)=-24020.059 | | E(HARM)=0.000 E(CDIH)=18.897 E(NCS )=0.000 E(NOE )=89.177 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12886.719 E(kin)=3970.172 temperature=226.133 | | Etotal =-16856.891 grad(E)=23.520 E(BOND)=1595.405 E(ANGL)=1131.960 | | E(DIHE)=2868.860 E(IMPR)=242.349 E(VDW )=1185.122 E(ELEC)=-23982.205 | | E(HARM)=0.000 E(CDIH)=13.631 E(NCS )=0.000 E(NOE )=87.988 | | 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)=43.462 E(kin)=19.534 temperature=1.113 | | Etotal =54.769 grad(E)=0.139 E(BOND)=20.905 E(ANGL)=20.748 | | E(DIHE)=5.201 E(IMPR)=9.403 E(VDW )=30.626 E(ELEC)=41.886 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=4.295 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12759.456 E(kin)=3987.594 temperature=227.125 | | Etotal =-16747.050 grad(E)=23.700 E(BOND)=1598.956 E(ANGL)=1140.948 | | E(DIHE)=2867.813 E(IMPR)=249.352 E(VDW )=1146.399 E(ELEC)=-23856.332 | | E(HARM)=0.000 E(CDIH)=13.871 E(NCS )=0.000 E(NOE )=91.943 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.464 E(kin)=29.727 temperature=1.693 | | Etotal =147.813 grad(E)=0.276 E(BOND)=21.338 E(ANGL)=29.398 | | E(DIHE)=5.333 E(IMPR)=13.687 E(VDW )=58.341 E(ELEC)=154.232 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=6.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12976.385 E(kin)=3980.652 temperature=226.730 | | Etotal =-16957.037 grad(E)=23.426 E(BOND)=1562.195 E(ANGL)=1073.118 | | E(DIHE)=2893.876 E(IMPR)=251.316 E(VDW )=1165.309 E(ELEC)=-24012.145 | | E(HARM)=0.000 E(CDIH)=13.252 E(NCS )=0.000 E(NOE )=96.042 | | 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)=-12986.125 E(kin)=3949.529 temperature=224.957 | | Etotal =-16935.655 grad(E)=23.375 E(BOND)=1577.072 E(ANGL)=1114.117 | | E(DIHE)=2882.232 E(IMPR)=238.805 E(VDW )=1145.944 E(ELEC)=-23997.417 | | E(HARM)=0.000 E(CDIH)=13.135 E(NCS )=0.000 E(NOE )=90.457 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.615 E(kin)=28.010 temperature=1.595 | | Etotal =31.388 grad(E)=0.147 E(BOND)=23.715 E(ANGL)=21.896 | | E(DIHE)=7.913 E(IMPR)=9.120 E(VDW )=18.274 E(ELEC)=18.995 | | E(HARM)=0.000 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=4.739 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12835.013 E(kin)=3974.906 temperature=226.402 | | Etotal =-16809.918 grad(E)=23.592 E(BOND)=1591.662 E(ANGL)=1132.004 | | E(DIHE)=2872.619 E(IMPR)=245.836 E(VDW )=1146.247 E(ELEC)=-23903.360 | | E(HARM)=0.000 E(CDIH)=13.626 E(NCS )=0.000 E(NOE )=91.447 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.946 E(kin)=34.244 temperature=1.950 | | Etotal =150.994 grad(E)=0.285 E(BOND)=24.443 E(ANGL)=29.932 | | E(DIHE)=9.275 E(IMPR)=13.317 E(VDW )=48.790 E(ELEC)=142.835 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=5.858 | | 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 762111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13012.481 E(kin)=3910.479 temperature=222.733 | | Etotal =-16922.960 grad(E)=23.496 E(BOND)=1609.270 E(ANGL)=1134.045 | | E(DIHE)=2879.109 E(IMPR)=240.822 E(VDW )=1191.176 E(ELEC)=-24073.764 | | E(HARM)=0.000 E(CDIH)=12.976 E(NCS )=0.000 E(NOE )=83.406 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13005.267 E(kin)=3953.348 temperature=225.174 | | Etotal =-16958.615 grad(E)=23.295 E(BOND)=1570.775 E(ANGL)=1116.677 | | E(DIHE)=2884.451 E(IMPR)=239.821 E(VDW )=1182.819 E(ELEC)=-24051.647 | | E(HARM)=0.000 E(CDIH)=13.246 E(NCS )=0.000 E(NOE )=85.242 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.193 E(kin)=29.109 temperature=1.658 | | Etotal =34.005 grad(E)=0.189 E(BOND)=25.793 E(ANGL)=19.092 | | E(DIHE)=7.529 E(IMPR)=8.151 E(VDW )=18.077 E(ELEC)=27.059 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=3.836 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12877.576 E(kin)=3969.517 temperature=226.095 | | Etotal =-16847.093 grad(E)=23.518 E(BOND)=1586.440 E(ANGL)=1128.173 | | E(DIHE)=2875.577 E(IMPR)=244.333 E(VDW )=1155.390 E(ELEC)=-23940.432 | | E(HARM)=0.000 E(CDIH)=13.531 E(NCS )=0.000 E(NOE )=89.896 | | 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 200 steps ----------------------- | E(kin)+E(total)=166.529 E(kin)=34.329 temperature=1.955 | | Etotal =146.745 grad(E)=0.294 E(BOND)=26.386 E(ANGL)=28.410 | | E(DIHE)=10.244 E(IMPR)=12.506 E(VDW )=46.020 E(ELEC)=140.027 | | E(HARM)=0.000 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=6.053 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 velocity [A/ps] : 0.00104 0.03118 0.01794 ang. mom. [amu A/ps] :-297637.23190 55758.16827 -96723.98805 kin. ener. [Kcal/mol] : 0.45569 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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)=-13343.078 E(kin)=3547.566 temperature=202.062 | | Etotal =-16890.644 grad(E)=23.606 E(BOND)=1585.679 E(ANGL)=1170.663 | | E(DIHE)=2879.109 E(IMPR)=260.110 E(VDW )=1191.176 E(ELEC)=-24073.764 | | E(HARM)=0.000 E(CDIH)=12.976 E(NCS )=0.000 E(NOE )=83.406 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 764959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13857.776 E(kin)=3550.676 temperature=202.239 | | Etotal =-17408.452 grad(E)=22.245 E(BOND)=1494.122 E(ANGL)=1008.051 | | E(DIHE)=2862.734 E(IMPR)=206.393 E(VDW )=1230.688 E(ELEC)=-24316.209 | | E(HARM)=0.000 E(CDIH)=11.453 E(NCS )=0.000 E(NOE )=94.315 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13670.577 E(kin)=3573.892 temperature=203.561 | | Etotal =-17244.469 grad(E)=22.683 E(BOND)=1527.221 E(ANGL)=1054.292 | | E(DIHE)=2873.260 E(IMPR)=220.609 E(VDW )=1174.028 E(ELEC)=-24195.388 | | E(HARM)=0.000 E(CDIH)=11.417 E(NCS )=0.000 E(NOE )=90.093 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.449 E(kin)=37.666 temperature=2.145 | | Etotal =137.494 grad(E)=0.287 E(BOND)=34.404 E(ANGL)=35.540 | | E(DIHE)=7.466 E(IMPR)=9.163 E(VDW )=37.553 E(ELEC)=95.844 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=5.933 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 766008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13970.747 E(kin)=3486.444 temperature=198.580 | | Etotal =-17457.191 grad(E)=22.276 E(BOND)=1518.522 E(ANGL)=1034.162 | | E(DIHE)=2860.332 E(IMPR)=236.000 E(VDW )=1283.486 E(ELEC)=-24495.394 | | E(HARM)=0.000 E(CDIH)=18.384 E(NCS )=0.000 E(NOE )=87.316 | | 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)=-13929.595 E(kin)=3523.547 temperature=200.694 | | Etotal =-17453.142 grad(E)=22.279 E(BOND)=1511.710 E(ANGL)=1016.689 | | E(DIHE)=2860.184 E(IMPR)=216.461 E(VDW )=1291.422 E(ELEC)=-24451.040 | | E(HARM)=0.000 E(CDIH)=13.914 E(NCS )=0.000 E(NOE )=87.517 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.656 E(kin)=20.535 temperature=1.170 | | Etotal =33.672 grad(E)=0.116 E(BOND)=31.275 E(ANGL)=9.682 | | E(DIHE)=4.187 E(IMPR)=8.924 E(VDW )=29.945 E(ELEC)=62.301 | | E(HARM)=0.000 E(CDIH)=1.942 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13800.086 E(kin)=3548.720 temperature=202.128 | | Etotal =-17348.805 grad(E)=22.481 E(BOND)=1519.466 E(ANGL)=1035.491 | | E(DIHE)=2866.722 E(IMPR)=218.535 E(VDW )=1232.725 E(ELEC)=-24323.214 | | E(HARM)=0.000 E(CDIH)=12.666 E(NCS )=0.000 E(NOE )=88.805 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.302 E(kin)=39.419 temperature=2.245 | | Etotal =144.587 grad(E)=0.298 E(BOND)=33.779 E(ANGL)=32.123 | | E(DIHE)=8.909 E(IMPR)=9.279 E(VDW )=67.815 E(ELEC)=151.239 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=5.955 | | 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 767693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14013.310 E(kin)=3465.338 temperature=197.378 | | Etotal =-17478.648 grad(E)=22.518 E(BOND)=1508.487 E(ANGL)=1017.058 | | E(DIHE)=2872.895 E(IMPR)=226.268 E(VDW )=1370.931 E(ELEC)=-24572.072 | | E(HARM)=0.000 E(CDIH)=12.046 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13991.587 E(kin)=3516.980 temperature=200.320 | | Etotal =-17508.566 grad(E)=22.180 E(BOND)=1503.251 E(ANGL)=1012.482 | | E(DIHE)=2864.179 E(IMPR)=210.872 E(VDW )=1317.438 E(ELEC)=-24516.207 | | E(HARM)=0.000 E(CDIH)=12.600 E(NCS )=0.000 E(NOE )=86.818 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.511 E(kin)=21.457 temperature=1.222 | | Etotal =24.642 grad(E)=0.151 E(BOND)=30.674 E(ANGL)=18.740 | | E(DIHE)=4.882 E(IMPR)=9.713 E(VDW )=39.809 E(ELEC)=47.151 | | E(HARM)=0.000 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=6.782 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13863.919 E(kin)=3538.140 temperature=201.525 | | Etotal =-17402.059 grad(E)=22.381 E(BOND)=1514.061 E(ANGL)=1027.821 | | E(DIHE)=2865.874 E(IMPR)=215.980 E(VDW )=1260.963 E(ELEC)=-24387.545 | | E(HARM)=0.000 E(CDIH)=12.644 E(NCS )=0.000 E(NOE )=88.143 | | 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 150 steps ----------------------- | E(kin)+E(total)=169.492 E(kin)=37.593 temperature=2.141 | | Etotal =140.753 grad(E)=0.295 E(BOND)=33.656 E(ANGL)=30.375 | | E(DIHE)=7.893 E(IMPR)=10.095 E(VDW )=72.034 E(ELEC)=155.778 | | E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=6.312 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 769544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14033.503 E(kin)=3532.146 temperature=201.184 | | Etotal =-17565.649 grad(E)=22.054 E(BOND)=1484.281 E(ANGL)=1021.095 | | E(DIHE)=2873.481 E(IMPR)=204.770 E(VDW )=1277.772 E(ELEC)=-24527.219 | | E(HARM)=0.000 E(CDIH)=13.685 E(NCS )=0.000 E(NOE )=86.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13994.840 E(kin)=3514.790 temperature=200.195 | | Etotal =-17509.630 grad(E)=22.186 E(BOND)=1496.494 E(ANGL)=1001.195 | | E(DIHE)=2872.650 E(IMPR)=212.418 E(VDW )=1322.499 E(ELEC)=-24517.693 | | E(HARM)=0.000 E(CDIH)=12.438 E(NCS )=0.000 E(NOE )=90.369 | | 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)=17.304 E(kin)=23.382 temperature=1.332 | | Etotal =30.210 grad(E)=0.140 E(BOND)=31.743 E(ANGL)=18.638 | | E(DIHE)=3.907 E(IMPR)=7.907 E(VDW )=26.338 E(ELEC)=31.006 | | E(HARM)=0.000 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=4.569 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13896.650 E(kin)=3532.302 temperature=201.192 | | Etotal =-17428.952 grad(E)=22.332 E(BOND)=1509.669 E(ANGL)=1021.165 | | E(DIHE)=2867.568 E(IMPR)=215.090 E(VDW )=1276.347 E(ELEC)=-24420.082 | | E(HARM)=0.000 E(CDIH)=12.592 E(NCS )=0.000 E(NOE )=88.699 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.589 E(kin)=36.039 temperature=2.053 | | Etotal =131.363 grad(E)=0.278 E(BOND)=34.049 E(ANGL)=30.195 | | E(DIHE)=7.691 E(IMPR)=9.718 E(VDW )=69.102 E(ELEC)=147.026 | | E(HARM)=0.000 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=6.003 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 velocity [A/ps] : 0.02425 -0.00685 0.02938 ang. mom. [amu A/ps] : 30460.34571 102628.11647-195970.51372 kin. ener. [Kcal/mol] : 0.52722 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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)=-14476.864 E(kin)=3065.967 temperature=174.631 | | Etotal =-17542.831 grad(E)=22.120 E(BOND)=1463.819 E(ANGL)=1054.602 | | E(DIHE)=2873.481 E(IMPR)=214.543 E(VDW )=1277.772 E(ELEC)=-24527.219 | | E(HARM)=0.000 E(CDIH)=13.685 E(NCS )=0.000 E(NOE )=86.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14902.520 E(kin)=3129.454 temperature=178.247 | | Etotal =-18031.974 grad(E)=20.939 E(BOND)=1402.083 E(ANGL)=881.851 | | E(DIHE)=2870.335 E(IMPR)=196.893 E(VDW )=1382.613 E(ELEC)=-24866.905 | | E(HARM)=0.000 E(CDIH)=12.363 E(NCS )=0.000 E(NOE )=88.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14737.850 E(kin)=3125.547 temperature=178.025 | | Etotal =-17863.396 grad(E)=21.261 E(BOND)=1420.328 E(ANGL)=936.418 | | E(DIHE)=2876.978 E(IMPR)=201.605 E(VDW )=1283.540 E(ELEC)=-24685.034 | | E(HARM)=0.000 E(CDIH)=13.642 E(NCS )=0.000 E(NOE )=89.127 | | 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)=132.930 E(kin)=35.097 temperature=1.999 | | Etotal =116.012 grad(E)=0.276 E(BOND)=31.608 E(ANGL)=41.103 | | E(DIHE)=4.964 E(IMPR)=6.705 E(VDW )=42.521 E(ELEC)=90.713 | | E(HARM)=0.000 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=3.431 | | 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 770481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15041.712 E(kin)=3063.377 temperature=174.483 | | Etotal =-18105.089 grad(E)=20.665 E(BOND)=1427.488 E(ANGL)=900.952 | | E(DIHE)=2863.653 E(IMPR)=201.314 E(VDW )=1327.380 E(ELEC)=-24938.327 | | E(HARM)=0.000 E(CDIH)=15.028 E(NCS )=0.000 E(NOE )=97.422 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15008.137 E(kin)=3087.596 temperature=175.863 | | Etotal =-18095.733 grad(E)=20.812 E(BOND)=1400.182 E(ANGL)=908.130 | | E(DIHE)=2863.649 E(IMPR)=199.358 E(VDW )=1362.586 E(ELEC)=-24930.792 | | E(HARM)=0.000 E(CDIH)=12.373 E(NCS )=0.000 E(NOE )=88.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.306 E(kin)=26.024 temperature=1.482 | | Etotal =34.492 grad(E)=0.160 E(BOND)=33.603 E(ANGL)=12.675 | | E(DIHE)=5.339 E(IMPR)=9.522 E(VDW )=19.594 E(ELEC)=27.978 | | E(HARM)=0.000 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=4.335 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14872.993 E(kin)=3106.571 temperature=176.944 | | Etotal =-17979.564 grad(E)=21.036 E(BOND)=1410.255 E(ANGL)=922.274 | | E(DIHE)=2870.313 E(IMPR)=200.481 E(VDW )=1323.063 E(ELEC)=-24807.913 | | E(HARM)=0.000 E(CDIH)=13.007 E(NCS )=0.000 E(NOE )=88.955 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.189 E(kin)=36.257 temperature=2.065 | | Etotal =144.289 grad(E)=0.318 E(BOND)=34.140 E(ANGL)=33.543 | | E(DIHE)=8.425 E(IMPR)=8.311 E(VDW )=51.556 E(ELEC)=140.018 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=3.913 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 771158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14988.644 E(kin)=3069.144 temperature=174.812 | | Etotal =-18057.787 grad(E)=20.821 E(BOND)=1402.431 E(ANGL)=898.449 | | E(DIHE)=2885.884 E(IMPR)=186.979 E(VDW )=1410.837 E(ELEC)=-24946.970 | | E(HARM)=0.000 E(CDIH)=12.229 E(NCS )=0.000 E(NOE )=92.373 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15028.921 E(kin)=3066.540 temperature=174.664 | | Etotal =-18095.461 grad(E)=20.757 E(BOND)=1401.791 E(ANGL)=914.113 | | E(DIHE)=2864.301 E(IMPR)=197.128 E(VDW )=1398.605 E(ELEC)=-24973.649 | | E(HARM)=0.000 E(CDIH)=13.479 E(NCS )=0.000 E(NOE )=88.772 | | 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)=22.362 E(kin)=24.496 temperature=1.395 | | Etotal =33.985 grad(E)=0.145 E(BOND)=29.903 E(ANGL)=17.870 | | E(DIHE)=7.986 E(IMPR)=5.074 E(VDW )=37.616 E(ELEC)=46.253 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=5.575 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14924.969 E(kin)=3093.227 temperature=176.184 | | Etotal =-18018.197 grad(E)=20.943 E(BOND)=1407.434 E(ANGL)=919.553 | | E(DIHE)=2868.309 E(IMPR)=199.363 E(VDW )=1348.244 E(ELEC)=-24863.158 | | E(HARM)=0.000 E(CDIH)=13.165 E(NCS )=0.000 E(NOE )=88.894 | | 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 150 steps ----------------------- | E(kin)+E(total)=155.578 E(kin)=37.849 temperature=2.156 | | Etotal =131.337 grad(E)=0.303 E(BOND)=33.031 E(ANGL)=29.518 | | E(DIHE)=8.753 E(IMPR)=7.558 E(VDW )=59.260 E(ELEC)=141.022 | | E(HARM)=0.000 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=4.536 | | 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 772661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15049.676 E(kin)=3065.628 temperature=174.612 | | Etotal =-18115.304 grad(E)=20.716 E(BOND)=1405.647 E(ANGL)=915.980 | | E(DIHE)=2878.806 E(IMPR)=205.217 E(VDW )=1387.139 E(ELEC)=-25010.686 | | E(HARM)=0.000 E(CDIH)=16.424 E(NCS )=0.000 E(NOE )=86.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15016.654 E(kin)=3079.780 temperature=175.418 | | Etotal =-18096.434 grad(E)=20.765 E(BOND)=1397.825 E(ANGL)=915.074 | | E(DIHE)=2883.318 E(IMPR)=201.956 E(VDW )=1372.479 E(ELEC)=-24963.009 | | E(HARM)=0.000 E(CDIH)=10.723 E(NCS )=0.000 E(NOE )=85.200 | | 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)=28.829 E(kin)=20.328 temperature=1.158 | | Etotal =34.720 grad(E)=0.195 E(BOND)=24.043 E(ANGL)=19.355 | | E(DIHE)=3.503 E(IMPR)=6.195 E(VDW )=12.434 E(ELEC)=25.484 | | E(HARM)=0.000 E(CDIH)=1.869 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14947.890 E(kin)=3089.866 temperature=175.992 | | Etotal =-18037.756 grad(E)=20.899 E(BOND)=1405.031 E(ANGL)=918.434 | | E(DIHE)=2872.061 E(IMPR)=200.011 E(VDW )=1354.302 E(ELEC)=-24888.121 | | E(HARM)=0.000 E(CDIH)=12.554 E(NCS )=0.000 E(NOE )=87.970 | | 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 200 steps ----------------------- | E(kin)+E(total)=141.199 E(kin)=34.808 temperature=1.983 | | Etotal =119.942 grad(E)=0.290 E(BOND)=31.307 E(ANGL)=27.403 | | E(DIHE)=10.137 E(IMPR)=7.328 E(VDW )=52.751 E(ELEC)=130.182 | | E(HARM)=0.000 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=6.019 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 velocity [A/ps] : 0.00605 0.01741 -0.01982 ang. mom. [amu A/ps] :-128168.07392 -50917.63442 73181.64309 kin. ener. [Kcal/mol] : 0.25784 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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)=-15414.927 E(kin)=2668.491 temperature=151.992 | | Etotal =-18083.418 grad(E)=20.870 E(BOND)=1395.237 E(ANGL)=947.537 | | E(DIHE)=2878.806 E(IMPR)=215.957 E(VDW )=1387.139 E(ELEC)=-25010.686 | | E(HARM)=0.000 E(CDIH)=16.424 E(NCS )=0.000 E(NOE )=86.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15913.497 E(kin)=2640.669 temperature=150.407 | | Etotal =-18554.166 grad(E)=19.874 E(BOND)=1352.724 E(ANGL)=825.872 | | E(DIHE)=2862.930 E(IMPR)=187.618 E(VDW )=1465.183 E(ELEC)=-25345.748 | | E(HARM)=0.000 E(CDIH)=9.670 E(NCS )=0.000 E(NOE )=87.585 | | 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)=-15735.021 E(kin)=2693.844 temperature=153.436 | | Etotal =-18428.865 grad(E)=19.931 E(BOND)=1331.719 E(ANGL)=843.324 | | E(DIHE)=2869.787 E(IMPR)=189.745 E(VDW )=1397.442 E(ELEC)=-25160.113 | | E(HARM)=0.000 E(CDIH)=12.506 E(NCS )=0.000 E(NOE )=86.725 | | 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)=156.370 E(kin)=37.224 temperature=2.120 | | Etotal =129.176 grad(E)=0.348 E(BOND)=24.856 E(ANGL)=26.339 | | E(DIHE)=6.021 E(IMPR)=6.769 E(VDW )=29.021 E(ELEC)=104.571 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=3.465 | | 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 773720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16015.480 E(kin)=2615.125 temperature=148.952 | | Etotal =-18630.605 grad(E)=19.467 E(BOND)=1341.978 E(ANGL)=831.775 | | E(DIHE)=2858.566 E(IMPR)=179.618 E(VDW )=1482.367 E(ELEC)=-25420.628 | | E(HARM)=0.000 E(CDIH)=10.097 E(NCS )=0.000 E(NOE )=85.622 | | 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)=-15964.732 E(kin)=2645.047 temperature=150.656 | | Etotal =-18609.779 grad(E)=19.531 E(BOND)=1306.348 E(ANGL)=815.745 | | E(DIHE)=2855.757 E(IMPR)=178.467 E(VDW )=1445.551 E(ELEC)=-25312.718 | | E(HARM)=0.000 E(CDIH)=12.678 E(NCS )=0.000 E(NOE )=88.393 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.082 E(kin)=16.760 temperature=0.955 | | Etotal =32.158 grad(E)=0.154 E(BOND)=16.891 E(ANGL)=15.229 | | E(DIHE)=5.360 E(IMPR)=8.444 E(VDW )=22.346 E(ELEC)=42.123 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=4.979 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15849.877 E(kin)=2669.446 temperature=152.046 | | Etotal =-18519.322 grad(E)=19.731 E(BOND)=1319.033 E(ANGL)=829.535 | | E(DIHE)=2862.772 E(IMPR)=184.106 E(VDW )=1421.496 E(ELEC)=-25236.416 | | E(HARM)=0.000 E(CDIH)=12.592 E(NCS )=0.000 E(NOE )=87.559 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.750 E(kin)=37.796 temperature=2.153 | | Etotal =130.548 grad(E)=0.335 E(BOND)=24.748 E(ANGL)=25.554 | | E(DIHE)=9.039 E(IMPR)=9.506 E(VDW )=35.347 E(ELEC)=110.349 | | E(HARM)=0.000 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=4.370 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 774417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16025.656 E(kin)=2609.254 temperature=148.618 | | Etotal =-18634.910 grad(E)=19.588 E(BOND)=1330.331 E(ANGL)=798.379 | | E(DIHE)=2867.981 E(IMPR)=177.627 E(VDW )=1512.587 E(ELEC)=-25418.762 | | E(HARM)=0.000 E(CDIH)=12.333 E(NCS )=0.000 E(NOE )=84.613 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16019.837 E(kin)=2634.995 temperature=150.084 | | Etotal =-18654.832 grad(E)=19.420 E(BOND)=1310.767 E(ANGL)=804.928 | | E(DIHE)=2864.881 E(IMPR)=173.230 E(VDW )=1518.755 E(ELEC)=-25424.594 | | E(HARM)=0.000 E(CDIH)=10.442 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.304 E(kin)=15.025 temperature=0.856 | | Etotal =16.458 grad(E)=0.143 E(BOND)=18.078 E(ANGL)=13.431 | | E(DIHE)=5.826 E(IMPR)=6.140 E(VDW )=14.281 E(ELEC)=23.714 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=5.028 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15906.530 E(kin)=2657.962 temperature=151.392 | | Etotal =-18564.492 grad(E)=19.627 E(BOND)=1316.278 E(ANGL)=821.332 | | E(DIHE)=2863.475 E(IMPR)=180.481 E(VDW )=1453.916 E(ELEC)=-25299.142 | | E(HARM)=0.000 E(CDIH)=11.875 E(NCS )=0.000 E(NOE )=87.292 | | 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 150 steps ----------------------- | E(kin)+E(total)=153.867 E(kin)=35.936 temperature=2.047 | | Etotal =124.630 grad(E)=0.321 E(BOND)=23.075 E(ANGL)=25.100 | | E(DIHE)=8.172 E(IMPR)=9.954 E(VDW )=54.800 E(ELEC)=127.179 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=4.615 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16024.096 E(kin)=2650.217 temperature=150.951 | | Etotal =-18674.313 grad(E)=19.272 E(BOND)=1316.524 E(ANGL)=829.225 | | E(DIHE)=2871.177 E(IMPR)=169.213 E(VDW )=1478.771 E(ELEC)=-25434.923 | | E(HARM)=0.000 E(CDIH)=11.322 E(NCS )=0.000 E(NOE )=84.378 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15994.813 E(kin)=2633.923 temperature=150.023 | | Etotal =-18628.736 grad(E)=19.449 E(BOND)=1303.466 E(ANGL)=811.527 | | E(DIHE)=2873.733 E(IMPR)=172.675 E(VDW )=1482.743 E(ELEC)=-25369.913 | | E(HARM)=0.000 E(CDIH)=10.392 E(NCS )=0.000 E(NOE )=86.641 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.398 E(kin)=16.785 temperature=0.956 | | Etotal =23.375 grad(E)=0.138 E(BOND)=18.974 E(ANGL)=16.167 | | E(DIHE)=5.110 E(IMPR)=7.214 E(VDW )=15.122 E(ELEC)=36.821 | | E(HARM)=0.000 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=4.149 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15928.601 E(kin)=2651.952 temperature=151.050 | | Etotal =-18580.553 grad(E)=19.583 E(BOND)=1313.075 E(ANGL)=818.881 | | E(DIHE)=2866.040 E(IMPR)=178.529 E(VDW )=1461.123 E(ELEC)=-25316.835 | | E(HARM)=0.000 E(CDIH)=11.504 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.901 E(kin)=33.872 temperature=1.929 | | Etotal =112.072 grad(E)=0.297 E(BOND)=22.806 E(ANGL)=23.577 | | E(DIHE)=8.737 E(IMPR)=9.937 E(VDW )=49.651 E(ELEC)=115.797 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=4.512 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 velocity [A/ps] : 0.00789 0.02191 0.00818 ang. mom. [amu A/ps] : 200318.33960 105617.61470 12276.65667 kin. ener. [Kcal/mol] : 0.21447 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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)=-16471.428 E(kin)=2166.934 temperature=123.424 | | Etotal =-18638.362 grad(E)=19.472 E(BOND)=1316.524 E(ANGL)=860.161 | | E(DIHE)=2871.177 E(IMPR)=174.229 E(VDW )=1478.771 E(ELEC)=-25434.923 | | E(HARM)=0.000 E(CDIH)=11.322 E(NCS )=0.000 E(NOE )=84.378 | | 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 776030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16884.747 E(kin)=2201.670 temperature=125.402 | | Etotal =-19086.416 grad(E)=18.046 E(BOND)=1231.748 E(ANGL)=709.078 | | E(DIHE)=2860.472 E(IMPR)=150.886 E(VDW )=1494.665 E(ELEC)=-25638.692 | | E(HARM)=0.000 E(CDIH)=12.202 E(NCS )=0.000 E(NOE )=93.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16729.330 E(kin)=2245.263 temperature=127.885 | | Etotal =-18974.592 grad(E)=18.307 E(BOND)=1222.664 E(ANGL)=736.784 | | E(DIHE)=2863.214 E(IMPR)=157.179 E(VDW )=1457.438 E(ELEC)=-25509.482 | | E(HARM)=0.000 E(CDIH)=9.410 E(NCS )=0.000 E(NOE )=88.199 | | 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 50 steps ----------------------- | E(kin)+E(total)=133.186 E(kin)=31.808 temperature=1.812 | | Etotal =112.935 grad(E)=0.324 E(BOND)=30.801 E(ANGL)=34.071 | | E(DIHE)=4.495 E(IMPR)=7.561 E(VDW )=26.154 E(ELEC)=70.818 | | E(HARM)=0.000 E(CDIH)=2.399 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 776642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16968.536 E(kin)=2188.621 temperature=124.659 | | Etotal =-19157.156 grad(E)=17.834 E(BOND)=1244.615 E(ANGL)=695.797 | | E(DIHE)=2858.033 E(IMPR)=166.822 E(VDW )=1504.875 E(ELEC)=-25722.462 | | E(HARM)=0.000 E(CDIH)=9.936 E(NCS )=0.000 E(NOE )=85.228 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16935.543 E(kin)=2204.361 temperature=125.556 | | Etotal =-19139.904 grad(E)=17.894 E(BOND)=1208.989 E(ANGL)=710.042 | | E(DIHE)=2854.588 E(IMPR)=153.400 E(VDW )=1508.913 E(ELEC)=-25674.070 | | E(HARM)=0.000 E(CDIH)=9.035 E(NCS )=0.000 E(NOE )=89.200 | | 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)=25.098 E(kin)=18.047 temperature=1.028 | | Etotal =26.580 grad(E)=0.122 E(BOND)=23.816 E(ANGL)=12.696 | | E(DIHE)=4.635 E(IMPR)=5.715 E(VDW )=10.877 E(ELEC)=35.253 | | E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=4.386 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16832.437 E(kin)=2224.812 temperature=126.721 | | Etotal =-19057.248 grad(E)=18.101 E(BOND)=1215.827 E(ANGL)=723.413 | | E(DIHE)=2858.901 E(IMPR)=155.289 E(VDW )=1483.175 E(ELEC)=-25591.776 | | E(HARM)=0.000 E(CDIH)=9.223 E(NCS )=0.000 E(NOE )=88.699 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.767 E(kin)=32.969 temperature=1.878 | | Etotal =116.458 grad(E)=0.320 E(BOND)=28.367 E(ANGL)=28.979 | | E(DIHE)=6.281 E(IMPR)=6.963 E(VDW )=32.612 E(ELEC)=99.505 | | E(HARM)=0.000 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=4.245 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 777345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16969.550 E(kin)=2173.628 temperature=123.805 | | Etotal =-19143.178 grad(E)=17.977 E(BOND)=1210.264 E(ANGL)=706.522 | | E(DIHE)=2853.040 E(IMPR)=160.156 E(VDW )=1581.725 E(ELEC)=-25753.282 | | E(HARM)=0.000 E(CDIH)=10.714 E(NCS )=0.000 E(NOE )=87.683 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16969.176 E(kin)=2194.796 temperature=125.011 | | Etotal =-19163.972 grad(E)=17.814 E(BOND)=1207.232 E(ANGL)=706.461 | | E(DIHE)=2855.207 E(IMPR)=155.114 E(VDW )=1532.978 E(ELEC)=-25721.679 | | E(HARM)=0.000 E(CDIH)=9.416 E(NCS )=0.000 E(NOE )=91.299 | | 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)=8.530 E(kin)=15.177 temperature=0.864 | | Etotal =16.492 grad(E)=0.139 E(BOND)=20.459 E(ANGL)=12.182 | | E(DIHE)=3.781 E(IMPR)=5.753 E(VDW )=36.568 E(ELEC)=37.277 | | E(HARM)=0.000 E(CDIH)=1.503 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16878.017 E(kin)=2214.806 temperature=126.151 | | Etotal =-19092.823 grad(E)=18.005 E(BOND)=1212.962 E(ANGL)=717.762 | | E(DIHE)=2857.670 E(IMPR)=155.231 E(VDW )=1499.776 E(ELEC)=-25635.077 | | E(HARM)=0.000 E(CDIH)=9.287 E(NCS )=0.000 E(NOE )=89.566 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.869 E(kin)=31.648 temperature=1.803 | | Etotal =107.997 grad(E)=0.305 E(BOND)=26.313 E(ANGL)=25.946 | | E(DIHE)=5.839 E(IMPR)=6.585 E(VDW )=41.303 E(ELEC)=103.990 | | E(HARM)=0.000 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=4.217 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17004.876 E(kin)=2181.796 temperature=124.270 | | Etotal =-19186.672 grad(E)=17.663 E(BOND)=1188.609 E(ANGL)=716.934 | | E(DIHE)=2854.525 E(IMPR)=151.169 E(VDW )=1550.632 E(ELEC)=-25736.757 | | E(HARM)=0.000 E(CDIH)=9.528 E(NCS )=0.000 E(NOE )=78.688 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16987.569 E(kin)=2198.739 temperature=125.235 | | Etotal =-19186.307 grad(E)=17.774 E(BOND)=1199.476 E(ANGL)=711.299 | | E(DIHE)=2857.898 E(IMPR)=154.470 E(VDW )=1537.134 E(ELEC)=-25743.943 | | E(HARM)=0.000 E(CDIH)=9.715 E(NCS )=0.000 E(NOE )=87.643 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.308 E(kin)=13.842 temperature=0.788 | | Etotal =21.364 grad(E)=0.108 E(BOND)=23.753 E(ANGL)=11.287 | | E(DIHE)=4.592 E(IMPR)=6.361 E(VDW )=21.193 E(ELEC)=29.242 | | E(HARM)=0.000 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=4.426 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16905.405 E(kin)=2210.790 temperature=125.922 | | Etotal =-19116.194 grad(E)=17.947 E(BOND)=1209.590 E(ANGL)=716.147 | | E(DIHE)=2857.727 E(IMPR)=155.041 E(VDW )=1509.116 E(ELEC)=-25662.293 | | E(HARM)=0.000 E(CDIH)=9.394 E(NCS )=0.000 E(NOE )=89.085 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.001 E(kin)=29.112 temperature=1.658 | | Etotal =102.471 grad(E)=0.288 E(BOND)=26.352 E(ANGL)=23.336 | | E(DIHE)=5.554 E(IMPR)=6.538 E(VDW )=40.662 E(ELEC)=102.696 | | E(HARM)=0.000 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=4.350 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 velocity [A/ps] : 0.01420 0.00814 -0.00799 ang. mom. [amu A/ps] : 158150.64747 69572.39581-123650.84672 kin. ener. [Kcal/mol] : 0.11669 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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)=-17421.568 E(kin)=1741.036 temperature=99.166 | | Etotal =-19162.604 grad(E)=17.790 E(BOND)=1188.609 E(ANGL)=741.002 | | E(DIHE)=2854.525 E(IMPR)=151.169 E(VDW )=1550.632 E(ELEC)=-25736.757 | | E(HARM)=0.000 E(CDIH)=9.528 E(NCS )=0.000 E(NOE )=78.688 | | 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 780459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17891.546 E(kin)=1766.772 temperature=100.632 | | Etotal =-19658.318 grad(E)=16.200 E(BOND)=1115.884 E(ANGL)=615.950 | | E(DIHE)=2857.677 E(IMPR)=141.526 E(VDW )=1632.082 E(ELEC)=-26118.128 | | E(HARM)=0.000 E(CDIH)=7.673 E(NCS )=0.000 E(NOE )=89.019 | | 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)=-17710.690 E(kin)=1813.182 temperature=103.275 | | Etotal =-19523.872 grad(E)=16.503 E(BOND)=1127.561 E(ANGL)=640.913 | | E(DIHE)=2859.954 E(IMPR)=140.612 E(VDW )=1552.932 E(ELEC)=-25940.432 | | E(HARM)=0.000 E(CDIH)=9.104 E(NCS )=0.000 E(NOE )=85.484 | | 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)=150.284 E(kin)=31.428 temperature=1.790 | | Etotal =128.597 grad(E)=0.407 E(BOND)=20.026 E(ANGL)=26.167 | | E(DIHE)=3.604 E(IMPR)=5.972 E(VDW )=39.473 E(ELEC)=120.611 | | E(HARM)=0.000 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=5.558 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17943.717 E(kin)=1745.644 temperature=99.428 | | Etotal =-19689.362 grad(E)=16.123 E(BOND)=1145.847 E(ANGL)=593.861 | | E(DIHE)=2850.266 E(IMPR)=138.245 E(VDW )=1644.466 E(ELEC)=-26162.071 | | E(HARM)=0.000 E(CDIH)=11.817 E(NCS )=0.000 E(NOE )=88.207 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17918.987 E(kin)=1761.551 temperature=100.334 | | Etotal =-19680.538 grad(E)=16.056 E(BOND)=1114.248 E(ANGL)=610.025 | | E(DIHE)=2856.771 E(IMPR)=133.154 E(VDW )=1630.782 E(ELEC)=-26122.737 | | E(HARM)=0.000 E(CDIH)=10.013 E(NCS )=0.000 E(NOE )=87.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.775 E(kin)=12.822 temperature=0.730 | | Etotal =17.918 grad(E)=0.129 E(BOND)=12.911 E(ANGL)=7.869 | | E(DIHE)=4.255 E(IMPR)=4.606 E(VDW )=12.352 E(ELEC)=19.869 | | E(HARM)=0.000 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=4.293 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17814.839 E(kin)=1787.366 temperature=101.805 | | Etotal =-19602.205 grad(E)=16.280 E(BOND)=1120.904 E(ANGL)=625.469 | | E(DIHE)=2858.362 E(IMPR)=136.883 E(VDW )=1591.857 E(ELEC)=-26031.584 | | E(HARM)=0.000 E(CDIH)=9.558 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.112 E(kin)=35.249 temperature=2.008 | | Etotal =120.687 grad(E)=0.376 E(BOND)=18.116 E(ANGL)=24.735 | | E(DIHE)=4.252 E(IMPR)=6.507 E(VDW )=48.688 E(ELEC)=125.617 | | E(HARM)=0.000 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=5.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17950.041 E(kin)=1766.770 temperature=100.631 | | Etotal =-19716.811 grad(E)=15.817 E(BOND)=1094.460 E(ANGL)=613.880 | | E(DIHE)=2849.241 E(IMPR)=128.799 E(VDW )=1636.584 E(ELEC)=-26139.957 | | E(HARM)=0.000 E(CDIH)=8.640 E(NCS )=0.000 E(NOE )=91.542 | | 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)=-17964.453 E(kin)=1756.734 temperature=100.060 | | Etotal =-19721.187 grad(E)=15.942 E(BOND)=1101.523 E(ANGL)=607.208 | | E(DIHE)=2852.493 E(IMPR)=132.703 E(VDW )=1640.409 E(ELEC)=-26150.698 | | E(HARM)=0.000 E(CDIH)=8.914 E(NCS )=0.000 E(NOE )=86.261 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.944 E(kin)=14.808 temperature=0.843 | | Etotal =14.932 grad(E)=0.103 E(BOND)=13.349 E(ANGL)=7.711 | | E(DIHE)=2.906 E(IMPR)=5.837 E(VDW )=10.949 E(ELEC)=17.430 | | E(HARM)=0.000 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=3.890 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17864.710 E(kin)=1777.156 temperature=101.223 | | Etotal =-19641.866 grad(E)=16.167 E(BOND)=1114.444 E(ANGL)=619.382 | | E(DIHE)=2856.406 E(IMPR)=135.489 E(VDW )=1608.041 E(ELEC)=-26071.289 | | E(HARM)=0.000 E(CDIH)=9.344 E(NCS )=0.000 E(NOE )=86.317 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.798 E(kin)=33.316 temperature=1.898 | | Etotal =113.712 grad(E)=0.350 E(BOND)=19.017 E(ANGL)=22.401 | | E(DIHE)=4.746 E(IMPR)=6.593 E(VDW )=46.305 E(ELEC)=117.362 | | E(HARM)=0.000 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=4.688 | | 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 785221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17930.983 E(kin)=1751.000 temperature=99.733 | | Etotal =-19681.983 grad(E)=16.056 E(BOND)=1124.580 E(ANGL)=628.368 | | E(DIHE)=2864.533 E(IMPR)=136.344 E(VDW )=1652.784 E(ELEC)=-26174.565 | | E(HARM)=0.000 E(CDIH)=8.366 E(NCS )=0.000 E(NOE )=77.607 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17948.534 E(kin)=1753.259 temperature=99.862 | | Etotal =-19701.794 grad(E)=15.969 E(BOND)=1107.994 E(ANGL)=610.302 | | E(DIHE)=2857.429 E(IMPR)=134.956 E(VDW )=1631.111 E(ELEC)=-26139.500 | | E(HARM)=0.000 E(CDIH)=9.471 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.840 E(kin)=10.326 temperature=0.588 | | Etotal =13.613 grad(E)=0.088 E(BOND)=12.280 E(ANGL)=14.596 | | E(DIHE)=4.882 E(IMPR)=5.216 E(VDW )=9.896 E(ELEC)=21.804 | | E(HARM)=0.000 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=4.738 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17885.666 E(kin)=1771.181 temperature=100.883 | | Etotal =-19656.848 grad(E)=16.118 E(BOND)=1112.831 E(ANGL)=617.112 | | E(DIHE)=2856.662 E(IMPR)=135.356 E(VDW )=1613.809 E(ELEC)=-26088.342 | | E(HARM)=0.000 E(CDIH)=9.376 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.282 E(kin)=31.083 temperature=1.770 | | Etotal =102.066 grad(E)=0.318 E(BOND)=17.797 E(ANGL)=21.097 | | E(DIHE)=4.801 E(IMPR)=6.281 E(VDW )=41.622 E(ELEC)=106.404 | | E(HARM)=0.000 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=4.701 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 velocity [A/ps] : -0.02347 0.01710 -0.01872 ang. mom. [amu A/ps] : 65487.25945 -47579.01401 89572.29008 kin. ener. [Kcal/mol] : 0.42015 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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)=-18341.069 E(kin)=1340.914 temperature=76.376 | | Etotal =-19681.983 grad(E)=16.056 E(BOND)=1124.580 E(ANGL)=628.368 | | E(DIHE)=2864.533 E(IMPR)=136.344 E(VDW )=1652.784 E(ELEC)=-26174.565 | | E(HARM)=0.000 E(CDIH)=8.366 E(NCS )=0.000 E(NOE )=77.607 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 787542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18865.364 E(kin)=1335.818 temperature=76.085 | | Etotal =-20201.182 grad(E)=13.814 E(BOND)=1006.760 E(ANGL)=522.691 | | E(DIHE)=2849.692 E(IMPR)=111.296 E(VDW )=1682.524 E(ELEC)=-26470.963 | | E(HARM)=0.000 E(CDIH)=7.958 E(NCS )=0.000 E(NOE )=88.862 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18672.944 E(kin)=1380.059 temperature=78.605 | | Etotal =-20053.004 grad(E)=14.429 E(BOND)=1023.164 E(ANGL)=536.524 | | E(DIHE)=2857.499 E(IMPR)=116.712 E(VDW )=1646.747 E(ELEC)=-26328.188 | | E(HARM)=0.000 E(CDIH)=9.026 E(NCS )=0.000 E(NOE )=85.512 | | 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)=157.458 E(kin)=34.672 temperature=1.975 | | Etotal =128.635 grad(E)=0.441 E(BOND)=31.353 E(ANGL)=28.336 | | E(DIHE)=3.481 E(IMPR)=4.372 E(VDW )=17.985 E(ELEC)=100.977 | | E(HARM)=0.000 E(CDIH)=1.391 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 788219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18909.900 E(kin)=1310.880 temperature=74.665 | | Etotal =-20220.781 grad(E)=13.939 E(BOND)=1030.218 E(ANGL)=507.860 | | E(DIHE)=2849.189 E(IMPR)=116.156 E(VDW )=1735.904 E(ELEC)=-26550.031 | | E(HARM)=0.000 E(CDIH)=9.237 E(NCS )=0.000 E(NOE )=80.686 | | 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)=-18881.584 E(kin)=1321.737 temperature=75.283 | | Etotal =-20203.321 grad(E)=13.924 E(BOND)=1002.355 E(ANGL)=516.895 | | E(DIHE)=2851.759 E(IMPR)=113.412 E(VDW )=1727.614 E(ELEC)=-26507.571 | | E(HARM)=0.000 E(CDIH)=8.816 E(NCS )=0.000 E(NOE )=83.398 | | 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)=14.896 E(kin)=13.370 temperature=0.762 | | Etotal =20.839 grad(E)=0.133 E(BOND)=25.294 E(ANGL)=8.994 | | E(DIHE)=3.923 E(IMPR)=4.690 E(VDW )=20.908 E(ELEC)=41.035 | | E(HARM)=0.000 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=3.400 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18777.264 E(kin)=1350.898 temperature=76.944 | | Etotal =-20128.163 grad(E)=14.177 E(BOND)=1012.760 E(ANGL)=526.710 | | E(DIHE)=2854.629 E(IMPR)=115.062 E(VDW )=1687.180 E(ELEC)=-26417.879 | | E(HARM)=0.000 E(CDIH)=8.921 E(NCS )=0.000 E(NOE )=84.455 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.938 E(kin)=39.253 temperature=2.236 | | Etotal =118.909 grad(E)=0.412 E(BOND)=30.326 E(ANGL)=23.200 | | E(DIHE)=4.689 E(IMPR)=4.825 E(VDW )=44.890 E(ELEC)=118.257 | | E(HARM)=0.000 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=3.827 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 789104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18923.330 E(kin)=1324.996 temperature=75.469 | | Etotal =-20248.326 grad(E)=13.844 E(BOND)=987.793 E(ANGL)=504.119 | | E(DIHE)=2853.532 E(IMPR)=117.922 E(VDW )=1756.955 E(ELEC)=-26562.037 | | E(HARM)=0.000 E(CDIH)=8.539 E(NCS )=0.000 E(NOE )=84.852 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18915.240 E(kin)=1318.787 temperature=75.115 | | Etotal =-20234.027 grad(E)=13.833 E(BOND)=1000.010 E(ANGL)=508.768 | | E(DIHE)=2851.408 E(IMPR)=114.006 E(VDW )=1736.805 E(ELEC)=-26535.736 | | E(HARM)=0.000 E(CDIH)=8.597 E(NCS )=0.000 E(NOE )=82.116 | | 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)=3.280 E(kin)=8.268 temperature=0.471 | | Etotal =8.686 grad(E)=0.088 E(BOND)=23.264 E(ANGL)=7.592 | | E(DIHE)=2.008 E(IMPR)=3.108 E(VDW )=14.218 E(ELEC)=31.578 | | E(HARM)=0.000 E(CDIH)=1.099 E(NCS )=0.000 E(NOE )=4.297 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18823.256 E(kin)=1340.195 temperature=76.335 | | Etotal =-20163.451 grad(E)=14.062 E(BOND)=1008.510 E(ANGL)=520.729 | | E(DIHE)=2853.555 E(IMPR)=114.710 E(VDW )=1703.722 E(ELEC)=-26457.165 | | E(HARM)=0.000 E(CDIH)=8.813 E(NCS )=0.000 E(NOE )=83.675 | | 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)=140.810 E(kin)=35.765 temperature=2.037 | | Etotal =109.279 grad(E)=0.377 E(BOND)=28.803 E(ANGL)=21.203 | | E(DIHE)=4.279 E(IMPR)=4.357 E(VDW )=44.250 E(ELEC)=112.881 | | E(HARM)=0.000 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=4.139 | | 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 789474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18891.058 E(kin)=1311.875 temperature=74.722 | | Etotal =-20202.933 grad(E)=13.976 E(BOND)=980.099 E(ANGL)=536.409 | | E(DIHE)=2853.854 E(IMPR)=116.546 E(VDW )=1692.139 E(ELEC)=-26470.125 | | E(HARM)=0.000 E(CDIH)=8.725 E(NCS )=0.000 E(NOE )=79.419 | | 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)=-18912.147 E(kin)=1312.628 temperature=74.765 | | Etotal =-20224.775 grad(E)=13.827 E(BOND)=1000.552 E(ANGL)=516.133 | | E(DIHE)=2852.871 E(IMPR)=117.275 E(VDW )=1728.212 E(ELEC)=-26530.577 | | E(HARM)=0.000 E(CDIH)=8.888 E(NCS )=0.000 E(NOE )=81.871 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.118 E(kin)=10.239 temperature=0.583 | | Etotal =17.083 grad(E)=0.147 E(BOND)=25.085 E(ANGL)=10.213 | | E(DIHE)=1.300 E(IMPR)=4.276 E(VDW )=16.652 E(ELEC)=31.222 | | E(HARM)=0.000 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=2.960 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18845.479 E(kin)=1333.303 temperature=75.942 | | Etotal =-20178.782 grad(E)=14.003 E(BOND)=1006.520 E(ANGL)=519.580 | | E(DIHE)=2853.384 E(IMPR)=115.351 E(VDW )=1709.845 E(ELEC)=-26475.518 | | E(HARM)=0.000 E(CDIH)=8.832 E(NCS )=0.000 E(NOE )=83.224 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.044 E(kin)=33.586 temperature=1.913 | | Etotal =98.664 grad(E)=0.350 E(BOND)=28.132 E(ANGL)=19.163 | | E(DIHE)=3.774 E(IMPR)=4.477 E(VDW )=40.624 E(ELEC)=103.975 | | E(HARM)=0.000 E(CDIH)=1.315 E(NCS )=0.000 E(NOE )=3.956 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 velocity [A/ps] : 0.01192 0.00551 0.00854 ang. mom. [amu A/ps] : 73894.27832 -34132.85099 58902.01017 kin. ener. [Kcal/mol] : 0.08629 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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)=-19319.598 E(kin)=883.336 temperature=50.313 | | Etotal =-20202.933 grad(E)=13.976 E(BOND)=980.099 E(ANGL)=536.409 | | E(DIHE)=2853.854 E(IMPR)=116.546 E(VDW )=1692.139 E(ELEC)=-26470.125 | | E(HARM)=0.000 E(CDIH)=8.725 E(NCS )=0.000 E(NOE )=79.419 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 789338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19785.825 E(kin)=902.158 temperature=51.385 | | Etotal =-20687.983 grad(E)=11.299 E(BOND)=886.122 E(ANGL)=419.550 | | E(DIHE)=2844.521 E(IMPR)=94.441 E(VDW )=1733.079 E(ELEC)=-26761.857 | | E(HARM)=0.000 E(CDIH)=8.325 E(NCS )=0.000 E(NOE )=87.837 | | 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)=-19613.303 E(kin)=934.514 temperature=53.228 | | Etotal =-20547.816 grad(E)=11.934 E(BOND)=914.104 E(ANGL)=449.244 | | E(DIHE)=2848.211 E(IMPR)=101.810 E(VDW )=1675.963 E(ELEC)=-26628.081 | | E(HARM)=0.000 E(CDIH)=8.187 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.031 E(kin)=30.736 temperature=1.751 | | Etotal =118.069 grad(E)=0.519 E(BOND)=23.882 E(ANGL)=24.368 | | E(DIHE)=3.838 E(IMPR)=4.221 E(VDW )=25.104 E(ELEC)=84.385 | | E(HARM)=0.000 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=2.311 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 789828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19864.192 E(kin)=881.351 temperature=50.200 | | Etotal =-20745.543 grad(E)=11.016 E(BOND)=917.610 E(ANGL)=410.413 | | E(DIHE)=2839.850 E(IMPR)=92.972 E(VDW )=1797.004 E(ELEC)=-26896.581 | | E(HARM)=0.000 E(CDIH)=9.465 E(NCS )=0.000 E(NOE )=83.723 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19828.910 E(kin)=886.747 temperature=50.507 | | Etotal =-20715.657 grad(E)=11.293 E(BOND)=899.474 E(ANGL)=418.903 | | E(DIHE)=2839.155 E(IMPR)=93.999 E(VDW )=1773.063 E(ELEC)=-26831.302 | | E(HARM)=0.000 E(CDIH)=8.276 E(NCS )=0.000 E(NOE )=82.775 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.973 E(kin)=12.207 temperature=0.695 | | Etotal =23.983 grad(E)=0.239 E(BOND)=10.601 E(ANGL)=7.964 | | E(DIHE)=3.789 E(IMPR)=2.837 E(VDW )=14.497 E(ELEC)=29.454 | | E(HARM)=0.000 E(CDIH)=0.773 E(NCS )=0.000 E(NOE )=3.039 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19721.106 E(kin)=910.630 temperature=51.868 | | Etotal =-20631.737 grad(E)=11.613 E(BOND)=906.789 E(ANGL)=434.074 | | E(DIHE)=2843.683 E(IMPR)=97.904 E(VDW )=1724.513 E(ELEC)=-26729.692 | | E(HARM)=0.000 E(CDIH)=8.232 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.153 E(kin)=33.426 temperature=1.904 | | Etotal =119.584 grad(E)=0.516 E(BOND)=19.871 E(ANGL)=23.638 | | E(DIHE)=5.920 E(IMPR)=5.309 E(VDW )=52.700 E(ELEC)=119.661 | | E(HARM)=0.000 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=2.699 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 789858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19865.783 E(kin)=887.513 temperature=50.551 | | Etotal =-20753.296 grad(E)=11.000 E(BOND)=881.269 E(ANGL)=416.909 | | E(DIHE)=2847.891 E(IMPR)=91.449 E(VDW )=1796.393 E(ELEC)=-26878.719 | | E(HARM)=0.000 E(CDIH)=7.130 E(NCS )=0.000 E(NOE )=84.383 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19871.501 E(kin)=878.267 temperature=50.024 | | Etotal =-20749.767 grad(E)=11.160 E(BOND)=891.653 E(ANGL)=418.611 | | E(DIHE)=2843.369 E(IMPR)=92.679 E(VDW )=1795.928 E(ELEC)=-26882.167 | | E(HARM)=0.000 E(CDIH)=8.136 E(NCS )=0.000 E(NOE )=82.023 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.287 E(kin)=9.903 temperature=0.564 | | Etotal =10.839 grad(E)=0.185 E(BOND)=12.254 E(ANGL)=7.088 | | E(DIHE)=3.375 E(IMPR)=3.123 E(VDW )=8.984 E(ELEC)=16.222 | | E(HARM)=0.000 E(CDIH)=0.820 E(NCS )=0.000 E(NOE )=2.951 | | E(COUP)=0.000 E(CARB)=0.000 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)=-19771.238 E(kin)=899.842 temperature=51.253 | | Etotal =-20671.080 grad(E)=11.462 E(BOND)=901.744 E(ANGL)=428.919 | | E(DIHE)=2843.578 E(IMPR)=96.163 E(VDW )=1748.318 E(ELEC)=-26780.517 | | E(HARM)=0.000 E(CDIH)=8.200 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.245 E(kin)=31.785 temperature=1.810 | | Etotal =112.555 grad(E)=0.484 E(BOND)=19.084 E(ANGL)=21.033 | | E(DIHE)=5.214 E(IMPR)=5.302 E(VDW )=54.880 E(ELEC)=121.655 | | E(HARM)=0.000 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=2.807 | | 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 789728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19829.923 E(kin)=858.478 temperature=48.897 | | Etotal =-20688.401 grad(E)=11.518 E(BOND)=895.729 E(ANGL)=427.323 | | E(DIHE)=2854.927 E(IMPR)=105.484 E(VDW )=1721.540 E(ELEC)=-26780.808 | | E(HARM)=0.000 E(CDIH)=7.105 E(NCS )=0.000 E(NOE )=80.300 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19845.478 E(kin)=873.149 temperature=49.733 | | Etotal =-20718.627 grad(E)=11.245 E(BOND)=891.608 E(ANGL)=414.374 | | E(DIHE)=2849.743 E(IMPR)=94.121 E(VDW )=1759.107 E(ELEC)=-26819.738 | | E(HARM)=0.000 E(CDIH)=8.067 E(NCS )=0.000 E(NOE )=84.090 | | 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)=11.233 E(kin)=7.827 temperature=0.446 | | Etotal =12.727 grad(E)=0.125 E(BOND)=9.558 E(ANGL)=6.466 | | E(DIHE)=2.574 E(IMPR)=3.230 E(VDW )=24.382 E(ELEC)=29.890 | | E(HARM)=0.000 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=4.875 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19789.798 E(kin)=893.169 temperature=50.873 | | Etotal =-20682.967 grad(E)=11.408 E(BOND)=899.210 E(ANGL)=425.283 | | E(DIHE)=2845.119 E(IMPR)=95.652 E(VDW )=1751.016 E(ELEC)=-26790.322 | | E(HARM)=0.000 E(CDIH)=8.167 E(NCS )=0.000 E(NOE )=82.909 | | 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 200 steps ----------------------- | E(kin)+E(total)=125.763 E(kin)=30.110 temperature=1.715 | | Etotal =99.829 grad(E)=0.434 E(BOND)=17.756 E(ANGL)=19.542 | | E(DIHE)=5.401 E(IMPR)=4.947 E(VDW )=49.288 E(ELEC)=107.758 | | E(HARM)=0.000 E(CDIH)=0.954 E(NCS )=0.000 E(NOE )=3.510 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 velocity [A/ps] : 0.00911 0.01809 0.00955 ang. mom. [amu A/ps] : -35171.17534 26211.22364 -59766.03647 kin. ener. [Kcal/mol] : 0.17652 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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)=-20241.186 E(kin)=447.214 temperature=25.472 | | Etotal =-20688.401 grad(E)=11.518 E(BOND)=895.729 E(ANGL)=427.323 | | E(DIHE)=2854.927 E(IMPR)=105.484 E(VDW )=1721.540 E(ELEC)=-26780.808 | | E(HARM)=0.000 E(CDIH)=7.105 E(NCS )=0.000 E(NOE )=80.300 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20731.094 E(kin)=461.928 temperature=26.310 | | Etotal =-21193.023 grad(E)=7.893 E(BOND)=779.097 E(ANGL)=323.205 | | E(DIHE)=2839.023 E(IMPR)=73.310 E(VDW )=1782.054 E(ELEC)=-27079.722 | | E(HARM)=0.000 E(CDIH)=6.658 E(NCS )=0.000 E(NOE )=83.354 | | 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)=-20558.162 E(kin)=498.485 temperature=28.393 | | Etotal =-21056.648 grad(E)=8.678 E(BOND)=802.602 E(ANGL)=343.978 | | E(DIHE)=2844.261 E(IMPR)=79.097 E(VDW )=1730.090 E(ELEC)=-26946.187 | | E(HARM)=0.000 E(CDIH)=7.542 E(NCS )=0.000 E(NOE )=81.968 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.373 E(kin)=34.710 temperature=1.977 | | Etotal =119.597 grad(E)=0.723 E(BOND)=20.128 E(ANGL)=22.413 | | E(DIHE)=4.394 E(IMPR)=6.302 E(VDW )=23.881 E(ELEC)=90.344 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=1.767 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 790318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20796.018 E(kin)=438.406 temperature=24.971 | | Etotal =-21234.424 grad(E)=7.590 E(BOND)=803.363 E(ANGL)=313.946 | | E(DIHE)=2832.923 E(IMPR)=73.279 E(VDW )=1857.442 E(ELEC)=-27206.367 | | E(HARM)=0.000 E(CDIH)=7.950 E(NCS )=0.000 E(NOE )=83.041 | | 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)=-20771.348 E(kin)=446.225 temperature=25.416 | | Etotal =-21217.573 grad(E)=7.798 E(BOND)=784.580 E(ANGL)=323.519 | | E(DIHE)=2836.087 E(IMPR)=72.615 E(VDW )=1822.731 E(ELEC)=-27145.262 | | E(HARM)=0.000 E(CDIH)=7.181 E(NCS )=0.000 E(NOE )=80.976 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.444 E(kin)=9.260 temperature=0.527 | | Etotal =18.027 grad(E)=0.264 E(BOND)=8.999 E(ANGL)=6.190 | | E(DIHE)=1.659 E(IMPR)=1.946 E(VDW )=22.645 E(ELEC)=35.530 | | E(HARM)=0.000 E(CDIH)=0.786 E(NCS )=0.000 E(NOE )=1.276 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20664.755 E(kin)=472.355 temperature=26.904 | | Etotal =-21137.110 grad(E)=8.238 E(BOND)=793.591 E(ANGL)=333.749 | | E(DIHE)=2840.174 E(IMPR)=75.856 E(VDW )=1776.411 E(ELEC)=-27045.725 | | E(HARM)=0.000 E(CDIH)=7.362 E(NCS )=0.000 E(NOE )=81.472 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.131 E(kin)=36.442 temperature=2.076 | | Etotal =117.424 grad(E)=0.700 E(BOND)=18.007 E(ANGL)=19.364 | | E(DIHE)=5.266 E(IMPR)=5.679 E(VDW )=51.837 E(ELEC)=120.913 | | E(HARM)=0.000 E(CDIH)=0.752 E(NCS )=0.000 E(NOE )=1.619 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 792203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20787.234 E(kin)=445.676 temperature=25.385 | | Etotal =-21232.910 grad(E)=7.582 E(BOND)=794.230 E(ANGL)=319.251 | | E(DIHE)=2840.902 E(IMPR)=73.984 E(VDW )=1853.625 E(ELEC)=-27202.678 | | E(HARM)=0.000 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=80.671 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20793.383 E(kin)=438.061 temperature=24.951 | | Etotal =-21231.444 grad(E)=7.703 E(BOND)=786.294 E(ANGL)=321.526 | | E(DIHE)=2836.534 E(IMPR)=71.606 E(VDW )=1852.824 E(ELEC)=-27187.858 | | E(HARM)=0.000 E(CDIH)=6.763 E(NCS )=0.000 E(NOE )=80.867 | | 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 50 steps ----------------------- | E(kin)+E(total)=3.295 E(kin)=5.958 temperature=0.339 | | Etotal =6.921 grad(E)=0.147 E(BOND)=7.295 E(ANGL)=4.319 | | E(DIHE)=2.085 E(IMPR)=2.211 E(VDW )=6.001 E(ELEC)=7.821 | | E(HARM)=0.000 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=2.216 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20707.631 E(kin)=460.924 temperature=26.253 | | Etotal =-21168.555 grad(E)=8.060 E(BOND)=791.159 E(ANGL)=329.674 | | E(DIHE)=2838.961 E(IMPR)=74.440 E(VDW )=1801.882 E(ELEC)=-27093.102 | | E(HARM)=0.000 E(CDIH)=7.162 E(NCS )=0.000 E(NOE )=81.270 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.772 E(kin)=34.038 temperature=1.939 | | Etotal =105.763 grad(E)=0.630 E(BOND)=15.676 E(ANGL)=17.012 | | E(DIHE)=4.783 E(IMPR)=5.210 E(VDW )=55.686 E(ELEC)=119.400 | | E(HARM)=0.000 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=1.861 | | 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 792839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20763.073 E(kin)=426.733 temperature=24.306 | | Etotal =-21189.806 grad(E)=8.087 E(BOND)=795.558 E(ANGL)=336.472 | | E(DIHE)=2844.490 E(IMPR)=74.422 E(VDW )=1811.485 E(ELEC)=-27140.641 | | E(HARM)=0.000 E(CDIH)=7.656 E(NCS )=0.000 E(NOE )=80.752 | | 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)=-20779.332 E(kin)=435.784 temperature=24.821 | | Etotal =-21215.115 grad(E)=7.764 E(BOND)=783.398 E(ANGL)=325.062 | | E(DIHE)=2843.427 E(IMPR)=73.268 E(VDW )=1819.851 E(ELEC)=-27147.066 | | E(HARM)=0.000 E(CDIH)=7.337 E(NCS )=0.000 E(NOE )=79.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.140 E(kin)=3.957 temperature=0.225 | | Etotal =9.527 grad(E)=0.102 E(BOND)=7.425 E(ANGL)=4.287 | | E(DIHE)=2.116 E(IMPR)=2.255 E(VDW )=16.008 E(ELEC)=23.545 | | E(HARM)=0.000 E(CDIH)=0.725 E(NCS )=0.000 E(NOE )=1.451 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20725.556 E(kin)=454.639 temperature=25.895 | | Etotal =-21180.195 grad(E)=7.986 E(BOND)=789.218 E(ANGL)=328.521 | | E(DIHE)=2840.077 E(IMPR)=74.147 E(VDW )=1806.374 E(ELEC)=-27106.593 | | E(HARM)=0.000 E(CDIH)=7.206 E(NCS )=0.000 E(NOE )=80.855 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.501 E(kin)=31.485 temperature=1.793 | | Etotal =93.907 grad(E)=0.563 E(BOND)=14.470 E(ANGL)=15.021 | | E(DIHE)=4.693 E(IMPR)=4.678 E(VDW )=49.501 E(ELEC)=106.662 | | E(HARM)=0.000 E(CDIH)=0.785 E(NCS )=0.000 E(NOE )=1.909 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68287 -24.35925 -39.35203 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= 17670 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21189.806 grad(E)=8.087 E(BOND)=795.558 E(ANGL)=336.472 | | E(DIHE)=2844.490 E(IMPR)=74.422 E(VDW )=1811.485 E(ELEC)=-27140.641 | | E(HARM)=0.000 E(CDIH)=7.656 E(NCS )=0.000 E(NOE )=80.752 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21197.772 grad(E)=7.847 E(BOND)=791.833 E(ANGL)=333.043 | | E(DIHE)=2844.454 E(IMPR)=73.811 E(VDW )=1811.383 E(ELEC)=-27140.643 | | E(HARM)=0.000 E(CDIH)=7.618 E(NCS )=0.000 E(NOE )=80.729 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21258.641 grad(E)=5.832 E(BOND)=762.440 E(ANGL)=307.359 | | E(DIHE)=2844.178 E(IMPR)=69.669 E(VDW )=1810.547 E(ELEC)=-27140.667 | | E(HARM)=0.000 E(CDIH)=7.309 E(NCS )=0.000 E(NOE )=80.521 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21325.673 grad(E)=4.439 E(BOND)=720.679 E(ANGL)=284.272 | | E(DIHE)=2843.890 E(IMPR)=70.434 E(VDW )=1809.041 E(ELEC)=-27140.739 | | E(HARM)=0.000 E(CDIH)=6.741 E(NCS )=0.000 E(NOE )=80.009 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21346.657 grad(E)=6.894 E(BOND)=697.100 E(ANGL)=276.424 | | E(DIHE)=2843.769 E(IMPR)=83.391 E(VDW )=1807.130 E(ELEC)=-27140.369 | | E(HARM)=0.000 E(CDIH)=6.596 E(NCS )=0.000 E(NOE )=79.301 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21353.196 grad(E)=4.404 E(BOND)=702.594 E(ANGL)=278.306 | | E(DIHE)=2843.768 E(IMPR)=68.763 E(VDW )=1807.708 E(ELEC)=-27140.489 | | E(HARM)=0.000 E(CDIH)=6.626 E(NCS )=0.000 E(NOE )=79.528 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21386.858 grad(E)=2.431 E(BOND)=688.075 E(ANGL)=268.817 | | E(DIHE)=2843.576 E(IMPR)=62.295 E(VDW )=1805.416 E(ELEC)=-27140.533 | | E(HARM)=0.000 E(CDIH)=6.642 E(NCS )=0.000 E(NOE )=78.853 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21388.968 grad(E)=2.882 E(BOND)=687.067 E(ANGL)=267.356 | | E(DIHE)=2843.555 E(IMPR)=63.517 E(VDW )=1804.761 E(ELEC)=-27140.551 | | E(HARM)=0.000 E(CDIH)=6.681 E(NCS )=0.000 E(NOE )=78.646 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21402.588 grad(E)=2.882 E(BOND)=683.155 E(ANGL)=263.610 | | E(DIHE)=2843.609 E(IMPR)=61.540 E(VDW )=1802.573 E(ELEC)=-27141.874 | | E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=78.254 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21402.758 grad(E)=2.577 E(BOND)=683.296 E(ANGL)=263.819 | | E(DIHE)=2843.582 E(IMPR)=60.654 E(VDW )=1802.783 E(ELEC)=-27141.741 | | E(HARM)=0.000 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=78.292 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21415.738 grad(E)=2.439 E(BOND)=679.499 E(ANGL)=260.495 | | E(DIHE)=2843.750 E(IMPR)=59.533 E(VDW )=1800.711 E(ELEC)=-27144.216 | | E(HARM)=0.000 E(CDIH)=6.444 E(NCS )=0.000 E(NOE )=78.044 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21416.160 grad(E)=2.912 E(BOND)=679.171 E(ANGL)=260.072 | | E(DIHE)=2843.799 E(IMPR)=60.836 E(VDW )=1800.289 E(ELEC)=-27144.749 | | E(HARM)=0.000 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=77.994 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21433.451 grad(E)=1.876 E(BOND)=677.551 E(ANGL)=256.519 | | E(DIHE)=2843.493 E(IMPR)=56.833 E(VDW )=1797.588 E(ELEC)=-27149.589 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=77.748 | | E(COUP)=0.000 E(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 =-21435.044 grad(E)=2.359 E(BOND)=678.482 E(ANGL)=256.058 | | E(DIHE)=2843.439 E(IMPR)=57.872 E(VDW )=1796.597 E(ELEC)=-27151.560 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=77.662 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21448.074 grad(E)=2.435 E(BOND)=678.398 E(ANGL)=251.776 | | E(DIHE)=2843.076 E(IMPR)=58.999 E(VDW )=1793.973 E(ELEC)=-27158.198 | | E(HARM)=0.000 E(CDIH)=6.409 E(NCS )=0.000 E(NOE )=77.493 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21448.108 grad(E)=2.562 E(BOND)=678.556 E(ANGL)=251.645 | | E(DIHE)=2843.060 E(IMPR)=59.441 E(VDW )=1793.845 E(ELEC)=-27158.554 | | E(HARM)=0.000 E(CDIH)=6.414 E(NCS )=0.000 E(NOE )=77.485 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21462.974 grad(E)=2.221 E(BOND)=680.656 E(ANGL)=248.426 | | E(DIHE)=2842.946 E(IMPR)=57.501 E(VDW )=1790.939 E(ELEC)=-27167.142 | | E(HARM)=0.000 E(CDIH)=6.259 E(NCS )=0.000 E(NOE )=77.441 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21463.262 grad(E)=2.543 E(BOND)=681.509 E(ANGL)=248.250 | | E(DIHE)=2842.944 E(IMPR)=58.327 E(VDW )=1790.532 E(ELEC)=-27168.504 | | E(HARM)=0.000 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=77.439 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21480.854 grad(E)=2.322 E(BOND)=682.071 E(ANGL)=246.780 | | E(DIHE)=2842.276 E(IMPR)=57.890 E(VDW )=1787.658 E(ELEC)=-27181.003 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=77.668 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21481.432 grad(E)=2.771 E(BOND)=683.061 E(ANGL)=247.168 | | E(DIHE)=2842.159 E(IMPR)=59.260 E(VDW )=1787.157 E(ELEC)=-27183.700 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=77.730 | | 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= 0.0003 ----------------------- | Etotal =-21484.187 grad(E)=5.044 E(BOND)=687.347 E(ANGL)=249.192 | | E(DIHE)=2841.487 E(IMPR)=68.645 E(VDW )=1784.898 E(ELEC)=-27199.745 | | E(HARM)=0.000 E(CDIH)=5.745 E(NCS )=0.000 E(NOE )=78.244 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21491.262 grad(E)=2.417 E(BOND)=684.015 E(ANGL)=247.533 | | E(DIHE)=2841.774 E(IMPR)=58.351 E(VDW )=1785.748 E(ELEC)=-27192.401 | | E(HARM)=0.000 E(CDIH)=5.726 E(NCS )=0.000 E(NOE )=77.993 | | E(COUP)=0.000 E(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 =-21501.871 grad(E)=1.406 E(BOND)=683.812 E(ANGL)=246.491 | | E(DIHE)=2841.602 E(IMPR)=55.833 E(VDW )=1784.902 E(ELEC)=-27198.667 | | E(HARM)=0.000 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=78.217 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21504.126 grad(E)=1.680 E(BOND)=685.611 E(ANGL)=246.635 | | E(DIHE)=2841.519 E(IMPR)=56.271 E(VDW )=1784.476 E(ELEC)=-27203.159 | | E(HARM)=0.000 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=78.388 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21511.619 grad(E)=1.396 E(BOND)=685.064 E(ANGL)=245.055 | | E(DIHE)=2841.525 E(IMPR)=55.147 E(VDW )=1784.056 E(ELEC)=-27207.080 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=78.475 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21511.952 grad(E)=1.704 E(BOND)=685.408 E(ANGL)=244.923 | | E(DIHE)=2841.549 E(IMPR)=55.631 E(VDW )=1783.985 E(ELEC)=-27208.094 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=78.500 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21518.023 grad(E)=2.646 E(BOND)=684.164 E(ANGL)=243.417 | | E(DIHE)=2841.492 E(IMPR)=58.085 E(VDW )=1783.619 E(ELEC)=-27213.325 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=78.588 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-21518.345 grad(E)=2.139 E(BOND)=684.141 E(ANGL)=243.529 | | E(DIHE)=2841.496 E(IMPR)=56.666 E(VDW )=1783.655 E(ELEC)=-27212.370 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=78.570 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21526.736 grad(E)=1.372 E(BOND)=682.516 E(ANGL)=242.745 | | E(DIHE)=2841.377 E(IMPR)=55.605 E(VDW )=1783.569 E(ELEC)=-27217.099 | | E(HARM)=0.000 E(CDIH)=5.873 E(NCS )=0.000 E(NOE )=78.677 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21527.645 grad(E)=1.743 E(BOND)=682.483 E(ANGL)=242.917 | | E(DIHE)=2841.347 E(IMPR)=56.640 E(VDW )=1783.631 E(ELEC)=-27219.241 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=78.734 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21536.075 grad(E)=1.155 E(BOND)=679.534 E(ANGL)=242.609 | | E(DIHE)=2841.225 E(IMPR)=55.506 E(VDW )=1784.096 E(ELEC)=-27223.968 | | E(HARM)=0.000 E(CDIH)=6.027 E(NCS )=0.000 E(NOE )=78.896 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21537.381 grad(E)=1.518 E(BOND)=679.149 E(ANGL)=243.123 | | E(DIHE)=2841.207 E(IMPR)=56.161 E(VDW )=1784.504 E(ELEC)=-27226.689 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=79.000 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21539.855 grad(E)=3.024 E(BOND)=677.715 E(ANGL)=242.614 | | E(DIHE)=2841.391 E(IMPR)=58.755 E(VDW )=1785.746 E(ELEC)=-27231.545 | | E(HARM)=0.000 E(CDIH)=6.286 E(NCS )=0.000 E(NOE )=79.182 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21541.821 grad(E)=1.711 E(BOND)=677.670 E(ANGL)=242.469 | | E(DIHE)=2841.288 E(IMPR)=55.838 E(VDW )=1785.193 E(ELEC)=-27229.610 | | E(HARM)=0.000 E(CDIH)=6.225 E(NCS )=0.000 E(NOE )=79.105 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21546.253 grad(E)=1.452 E(BOND)=676.868 E(ANGL)=241.816 | | E(DIHE)=2841.297 E(IMPR)=55.052 E(VDW )=1786.030 E(ELEC)=-27232.778 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=79.196 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21546.253 grad(E)=1.449 E(BOND)=676.868 E(ANGL)=241.816 | | E(DIHE)=2841.297 E(IMPR)=55.048 E(VDW )=1786.028 E(ELEC)=-27232.772 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=79.196 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21551.335 grad(E)=1.057 E(BOND)=676.474 E(ANGL)=240.873 | | E(DIHE)=2840.934 E(IMPR)=54.328 E(VDW )=1786.587 E(ELEC)=-27236.145 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=79.268 | | 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= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-21554.098 grad(E)=1.514 E(BOND)=677.344 E(ANGL)=240.544 | | E(DIHE)=2840.514 E(IMPR)=55.059 E(VDW )=1787.587 E(ELEC)=-27241.038 | | E(HARM)=0.000 E(CDIH)=6.500 E(NCS )=0.000 E(NOE )=79.392 | | 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= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-21560.027 grad(E)=1.937 E(BOND)=680.496 E(ANGL)=240.100 | | E(DIHE)=2840.180 E(IMPR)=56.596 E(VDW )=1789.624 E(ELEC)=-27253.130 | | E(HARM)=0.000 E(CDIH)=6.595 E(NCS )=0.000 E(NOE )=79.511 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21560.403 grad(E)=1.529 E(BOND)=679.496 E(ANGL)=239.936 | | E(DIHE)=2840.217 E(IMPR)=55.488 E(VDW )=1789.172 E(ELEC)=-27250.766 | | E(HARM)=0.000 E(CDIH)=6.570 E(NCS )=0.000 E(NOE )=79.483 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-21563.779 grad(E)=2.556 E(BOND)=682.235 E(ANGL)=239.274 | | E(DIHE)=2840.057 E(IMPR)=58.166 E(VDW )=1791.246 E(ELEC)=-27260.641 | | E(HARM)=0.000 E(CDIH)=6.470 E(NCS )=0.000 E(NOE )=79.415 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-21564.709 grad(E)=1.677 E(BOND)=681.004 E(ANGL)=239.253 | | E(DIHE)=2840.100 E(IMPR)=55.990 E(VDW )=1790.538 E(ELEC)=-27257.518 | | E(HARM)=0.000 E(CDIH)=6.492 E(NCS )=0.000 E(NOE )=79.432 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21569.686 grad(E)=1.143 E(BOND)=682.176 E(ANGL)=238.620 | | E(DIHE)=2839.868 E(IMPR)=55.342 E(VDW )=1792.111 E(ELEC)=-27263.527 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=79.302 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21569.810 grad(E)=1.320 E(BOND)=682.584 E(ANGL)=238.620 | | E(DIHE)=2839.835 E(IMPR)=55.666 E(VDW )=1792.426 E(ELEC)=-27264.635 | | E(HARM)=0.000 E(CDIH)=6.413 E(NCS )=0.000 E(NOE )=79.280 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21573.950 grad(E)=1.152 E(BOND)=682.179 E(ANGL)=237.992 | | E(DIHE)=2839.749 E(IMPR)=55.032 E(VDW )=1793.774 E(ELEC)=-27268.238 | | E(HARM)=0.000 E(CDIH)=6.471 E(NCS )=0.000 E(NOE )=79.093 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-21574.405 grad(E)=1.567 E(BOND)=682.393 E(ANGL)=237.949 | | E(DIHE)=2839.718 E(IMPR)=55.464 E(VDW )=1794.436 E(ELEC)=-27269.885 | | E(HARM)=0.000 E(CDIH)=6.509 E(NCS )=0.000 E(NOE )=79.011 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21577.043 grad(E)=1.842 E(BOND)=683.107 E(ANGL)=238.335 | | E(DIHE)=2839.797 E(IMPR)=55.058 E(VDW )=1796.835 E(ELEC)=-27275.497 | | E(HARM)=0.000 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=78.686 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-21577.628 grad(E)=1.204 E(BOND)=682.657 E(ANGL)=238.076 | | E(DIHE)=2839.766 E(IMPR)=54.236 E(VDW )=1796.088 E(ELEC)=-27273.826 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=78.781 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-21580.539 grad(E)=0.869 E(BOND)=682.414 E(ANGL)=238.094 | | E(DIHE)=2839.751 E(IMPR)=53.744 E(VDW )=1797.160 E(ELEC)=-27276.885 | | E(HARM)=0.000 E(CDIH)=6.554 E(NCS )=0.000 E(NOE )=78.628 | | 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= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =-21581.685 grad(E)=1.254 E(BOND)=682.803 E(ANGL)=238.547 | | E(DIHE)=2839.747 E(IMPR)=54.124 E(VDW )=1798.441 E(ELEC)=-27280.344 | | E(HARM)=0.000 E(CDIH)=6.539 E(NCS )=0.000 E(NOE )=78.459 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-21584.566 grad(E)=1.663 E(BOND)=683.041 E(ANGL)=238.814 | | E(DIHE)=2839.508 E(IMPR)=55.392 E(VDW )=1801.033 E(ELEC)=-27287.026 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=78.266 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-21584.831 grad(E)=1.258 E(BOND)=682.831 E(ANGL)=238.644 | | E(DIHE)=2839.556 E(IMPR)=54.496 E(VDW )=1800.429 E(ELEC)=-27285.527 | | E(HARM)=0.000 E(CDIH)=6.433 E(NCS )=0.000 E(NOE )=78.308 | | E(COUP)=0.000 E(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 =-21588.951 grad(E)=0.881 E(BOND)=681.929 E(ANGL)=237.971 | | E(DIHE)=2839.539 E(IMPR)=54.138 E(VDW )=1802.528 E(ELEC)=-27289.675 | | E(HARM)=0.000 E(CDIH)=6.345 E(NCS )=0.000 E(NOE )=78.274 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21589.388 grad(E)=1.144 E(BOND)=681.965 E(ANGL)=237.979 | | E(DIHE)=2839.543 E(IMPR)=54.542 E(VDW )=1803.522 E(ELEC)=-27291.528 | | E(HARM)=0.000 E(CDIH)=6.326 E(NCS )=0.000 E(NOE )=78.264 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21592.598 grad(E)=1.324 E(BOND)=680.834 E(ANGL)=237.138 | | E(DIHE)=2839.371 E(IMPR)=54.614 E(VDW )=1806.227 E(ELEC)=-27295.509 | | E(HARM)=0.000 E(CDIH)=6.417 E(NCS )=0.000 E(NOE )=78.309 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21592.672 grad(E)=1.142 E(BOND)=680.860 E(ANGL)=237.169 | | E(DIHE)=2839.385 E(IMPR)=54.342 E(VDW )=1805.862 E(ELEC)=-27294.993 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=78.302 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-21593.921 grad(E)=1.899 E(BOND)=680.678 E(ANGL)=236.917 | | E(DIHE)=2839.012 E(IMPR)=55.400 E(VDW )=1808.386 E(ELEC)=-27299.245 | | E(HARM)=0.000 E(CDIH)=6.565 E(NCS )=0.000 E(NOE )=78.366 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-21594.691 grad(E)=1.091 E(BOND)=680.518 E(ANGL)=236.877 | | E(DIHE)=2839.149 E(IMPR)=54.156 E(VDW )=1807.400 E(ELEC)=-27297.624 | | E(HARM)=0.000 E(CDIH)=6.495 E(NCS )=0.000 E(NOE )=78.339 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21597.048 grad(E)=0.758 E(BOND)=680.682 E(ANGL)=236.872 | | E(DIHE)=2838.869 E(IMPR)=53.597 E(VDW )=1808.878 E(ELEC)=-27300.904 | | E(HARM)=0.000 E(CDIH)=6.557 E(NCS )=0.000 E(NOE )=78.401 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21597.243 grad(E)=0.961 E(BOND)=680.922 E(ANGL)=236.988 | | E(DIHE)=2838.773 E(IMPR)=53.758 E(VDW )=1809.461 E(ELEC)=-27302.156 | | E(HARM)=0.000 E(CDIH)=6.585 E(NCS )=0.000 E(NOE )=78.427 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21599.594 grad(E)=1.061 E(BOND)=681.240 E(ANGL)=237.053 | | E(DIHE)=2838.610 E(IMPR)=53.867 E(VDW )=1811.215 E(ELEC)=-27306.674 | | E(HARM)=0.000 E(CDIH)=6.541 E(NCS )=0.000 E(NOE )=78.553 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21599.681 grad(E)=1.289 E(BOND)=681.421 E(ANGL)=237.140 | | E(DIHE)=2838.576 E(IMPR)=54.153 E(VDW )=1811.636 E(ELEC)=-27307.725 | | E(HARM)=0.000 E(CDIH)=6.534 E(NCS )=0.000 E(NOE )=78.584 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21602.068 grad(E)=0.992 E(BOND)=682.160 E(ANGL)=237.185 | | E(DIHE)=2838.441 E(IMPR)=54.058 E(VDW )=1814.000 E(ELEC)=-27313.142 | | E(HARM)=0.000 E(CDIH)=6.478 E(NCS )=0.000 E(NOE )=78.751 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21602.069 grad(E)=0.972 E(BOND)=682.136 E(ANGL)=237.177 | | E(DIHE)=2838.443 E(IMPR)=54.029 E(VDW )=1813.950 E(ELEC)=-27313.031 | | E(HARM)=0.000 E(CDIH)=6.479 E(NCS )=0.000 E(NOE )=78.747 | | E(COUP)=0.000 E(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 =-21604.183 grad(E)=0.660 E(BOND)=681.776 E(ANGL)=236.357 | | E(DIHE)=2838.317 E(IMPR)=54.089 E(VDW )=1815.339 E(ELEC)=-27315.367 | | E(HARM)=0.000 E(CDIH)=6.490 E(NCS )=0.000 E(NOE )=78.817 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-21605.128 grad(E)=0.854 E(BOND)=681.944 E(ANGL)=235.732 | | E(DIHE)=2838.193 E(IMPR)=54.702 E(VDW )=1817.135 E(ELEC)=-27318.285 | | E(HARM)=0.000 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=78.911 | | 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= 67 ------ stepsize= 0.0004 ----------------------- | Etotal =-21607.416 grad(E)=0.936 E(BOND)=682.843 E(ANGL)=234.928 | | E(DIHE)=2838.280 E(IMPR)=54.613 E(VDW )=1819.640 E(ELEC)=-27323.262 | | E(HARM)=0.000 E(CDIH)=6.546 E(NCS )=0.000 E(NOE )=78.996 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21607.418 grad(E)=0.907 E(BOND)=682.791 E(ANGL)=234.941 | | E(DIHE)=2838.275 E(IMPR)=54.584 E(VDW )=1819.559 E(ELEC)=-27323.106 | | E(HARM)=0.000 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=78.993 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-21609.162 grad(E)=1.342 E(BOND)=684.172 E(ANGL)=235.170 | | E(DIHE)=2838.285 E(IMPR)=54.628 E(VDW )=1821.870 E(ELEC)=-27328.738 | | E(HARM)=0.000 E(CDIH)=6.383 E(NCS )=0.000 E(NOE )=79.068 | | 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= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-21609.267 grad(E)=1.069 E(BOND)=683.813 E(ANGL)=235.064 | | E(DIHE)=2838.279 E(IMPR)=54.353 E(VDW )=1821.414 E(ELEC)=-27327.655 | | E(HARM)=0.000 E(CDIH)=6.412 E(NCS )=0.000 E(NOE )=79.053 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21611.221 grad(E)=0.848 E(BOND)=684.564 E(ANGL)=235.442 | | E(DIHE)=2838.172 E(IMPR)=53.892 E(VDW )=1823.245 E(ELEC)=-27331.901 | | E(HARM)=0.000 E(CDIH)=6.240 E(NCS )=0.000 E(NOE )=79.124 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21611.228 grad(E)=0.897 E(BOND)=684.632 E(ANGL)=235.480 | | E(DIHE)=2838.167 E(IMPR)=53.931 E(VDW )=1823.358 E(ELEC)=-27332.155 | | E(HARM)=0.000 E(CDIH)=6.231 E(NCS )=0.000 E(NOE )=79.129 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21613.204 grad(E)=0.632 E(BOND)=684.149 E(ANGL)=235.263 | | E(DIHE)=2837.992 E(IMPR)=53.542 E(VDW )=1824.856 E(ELEC)=-27334.354 | | E(HARM)=0.000 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=79.183 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0002 ----------------------- | Etotal =-21613.670 grad(E)=0.880 E(BOND)=684.128 E(ANGL)=235.319 | | E(DIHE)=2837.876 E(IMPR)=53.653 E(VDW )=1826.054 E(ELEC)=-27336.052 | | E(HARM)=0.000 E(CDIH)=6.125 E(NCS )=0.000 E(NOE )=79.228 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-21614.419 grad(E)=1.855 E(BOND)=683.432 E(ANGL)=234.595 | | E(DIHE)=2837.599 E(IMPR)=54.884 E(VDW )=1828.661 E(ELEC)=-27339.053 | | E(HARM)=0.000 E(CDIH)=6.153 E(NCS )=0.000 E(NOE )=79.309 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-21615.070 grad(E)=1.044 E(BOND)=683.567 E(ANGL)=234.787 | | E(DIHE)=2837.708 E(IMPR)=53.714 E(VDW )=1827.585 E(ELEC)=-27337.841 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=79.275 | | 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= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-21616.876 grad(E)=0.632 E(BOND)=683.133 E(ANGL)=234.345 | | E(DIHE)=2837.509 E(IMPR)=53.393 E(VDW )=1829.104 E(ELEC)=-27339.838 | | E(HARM)=0.000 E(CDIH)=6.181 E(NCS )=0.000 E(NOE )=79.297 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21617.041 grad(E)=0.780 E(BOND)=683.118 E(ANGL)=234.261 | | E(DIHE)=2837.434 E(IMPR)=53.541 E(VDW )=1829.739 E(ELEC)=-27340.647 | | E(HARM)=0.000 E(CDIH)=6.207 E(NCS )=0.000 E(NOE )=79.307 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21618.679 grad(E)=0.535 E(BOND)=682.910 E(ANGL)=234.524 | | E(DIHE)=2837.221 E(IMPR)=53.385 E(VDW )=1831.021 E(ELEC)=-27343.203 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=79.270 | | 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= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =-21619.181 grad(E)=0.736 E(BOND)=683.085 E(ANGL)=235.016 | | E(DIHE)=2837.033 E(IMPR)=53.571 E(VDW )=1832.260 E(ELEC)=-27345.598 | | E(HARM)=0.000 E(CDIH)=6.215 E(NCS )=0.000 E(NOE )=79.238 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0004 ----------------------- | Etotal =-21620.402 grad(E)=1.269 E(BOND)=683.316 E(ANGL)=235.634 | | E(DIHE)=2836.884 E(IMPR)=53.944 E(VDW )=1834.592 E(ELEC)=-27350.173 | | E(HARM)=0.000 E(CDIH)=6.308 E(NCS )=0.000 E(NOE )=79.093 | | 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= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-21620.581 grad(E)=0.915 E(BOND)=683.132 E(ANGL)=235.394 | | E(DIHE)=2836.919 E(IMPR)=53.577 E(VDW )=1833.967 E(ELEC)=-27348.972 | | E(HARM)=0.000 E(CDIH)=6.272 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21621.727 grad(E)=0.928 E(BOND)=683.463 E(ANGL)=235.455 | | E(DIHE)=2836.839 E(IMPR)=53.558 E(VDW )=1835.689 E(ELEC)=-27352.041 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=78.989 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-21621.766 grad(E)=0.773 E(BOND)=683.371 E(ANGL)=235.420 | | E(DIHE)=2836.850 E(IMPR)=53.422 E(VDW )=1835.421 E(ELEC)=-27351.572 | | E(HARM)=0.000 E(CDIH)=6.310 E(NCS )=0.000 E(NOE )=79.010 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21623.048 grad(E)=0.566 E(BOND)=683.406 E(ANGL)=234.932 | | E(DIHE)=2836.832 E(IMPR)=53.402 E(VDW )=1836.453 E(ELEC)=-27353.193 | | E(HARM)=0.000 E(CDIH)=6.220 E(NCS )=0.000 E(NOE )=78.901 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-21623.503 grad(E)=0.830 E(BOND)=683.698 E(ANGL)=234.589 | | E(DIHE)=2836.822 E(IMPR)=53.779 E(VDW )=1837.563 E(ELEC)=-27354.887 | | E(HARM)=0.000 E(CDIH)=6.143 E(NCS )=0.000 E(NOE )=78.791 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-21624.604 grad(E)=1.215 E(BOND)=684.673 E(ANGL)=234.059 | | E(DIHE)=2836.929 E(IMPR)=54.187 E(VDW )=1839.836 E(ELEC)=-27358.938 | | E(HARM)=0.000 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=78.560 | | E(COUP)=0.000 E(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 =-21624.775 grad(E)=0.862 E(BOND)=684.328 E(ANGL)=234.148 | | E(DIHE)=2836.898 E(IMPR)=53.770 E(VDW )=1839.217 E(ELEC)=-27357.856 | | E(HARM)=0.000 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=78.620 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21626.227 grad(E)=0.676 E(BOND)=685.241 E(ANGL)=233.998 | | E(DIHE)=2836.955 E(IMPR)=53.625 E(VDW )=1840.863 E(ELEC)=-27361.546 | | E(HARM)=0.000 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=78.479 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21626.258 grad(E)=0.775 E(BOND)=685.439 E(ANGL)=234.008 | | E(DIHE)=2836.967 E(IMPR)=53.718 E(VDW )=1841.142 E(ELEC)=-27362.157 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=78.457 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21627.612 grad(E)=0.668 E(BOND)=686.201 E(ANGL)=234.165 | | E(DIHE)=2836.973 E(IMPR)=53.513 E(VDW )=1842.700 E(ELEC)=-27365.812 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=78.385 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21627.637 grad(E)=0.763 E(BOND)=686.364 E(ANGL)=234.219 | | E(DIHE)=2836.976 E(IMPR)=53.582 E(VDW )=1842.948 E(ELEC)=-27366.381 | | E(HARM)=0.000 E(CDIH)=6.280 E(NCS )=0.000 E(NOE )=78.375 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21628.770 grad(E)=0.823 E(BOND)=686.535 E(ANGL)=234.334 | | E(DIHE)=2837.040 E(IMPR)=53.445 E(VDW )=1844.780 E(ELEC)=-27369.496 | | E(HARM)=0.000 E(CDIH)=6.220 E(NCS )=0.000 E(NOE )=78.373 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21628.797 grad(E)=0.707 E(BOND)=686.474 E(ANGL)=234.295 | | E(DIHE)=2837.030 E(IMPR)=53.356 E(VDW )=1844.534 E(ELEC)=-27369.085 | | E(HARM)=0.000 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=78.372 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21630.110 grad(E)=0.530 E(BOND)=685.809 E(ANGL)=234.119 | | E(DIHE)=2837.023 E(IMPR)=53.156 E(VDW )=1845.971 E(ELEC)=-27370.727 | | E(HARM)=0.000 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=78.430 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21630.258 grad(E)=0.703 E(BOND)=685.635 E(ANGL)=234.130 | | E(DIHE)=2837.024 E(IMPR)=53.267 E(VDW )=1846.654 E(ELEC)=-27371.488 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=78.458 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21631.556 grad(E)=0.989 E(BOND)=684.885 E(ANGL)=233.993 | | E(DIHE)=2837.081 E(IMPR)=53.313 E(VDW )=1848.753 E(ELEC)=-27374.321 | | E(HARM)=0.000 E(CDIH)=6.131 E(NCS )=0.000 E(NOE )=78.609 | | E(COUP)=0.000 E(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 =-21631.570 grad(E)=0.896 E(BOND)=684.921 E(ANGL)=233.985 | | E(DIHE)=2837.074 E(IMPR)=53.238 E(VDW )=1848.557 E(ELEC)=-27374.063 | | E(HARM)=0.000 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=78.595 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21632.607 grad(E)=0.883 E(BOND)=684.860 E(ANGL)=234.055 | | E(DIHE)=2837.033 E(IMPR)=53.051 E(VDW )=1850.500 E(ELEC)=-27377.112 | | E(HARM)=0.000 E(CDIH)=6.247 E(NCS )=0.000 E(NOE )=78.758 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21632.655 grad(E)=0.714 E(BOND)=684.830 E(ANGL)=234.014 | | E(DIHE)=2837.038 E(IMPR)=52.938 E(VDW )=1850.160 E(ELEC)=-27376.587 | | E(HARM)=0.000 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=78.730 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21633.681 grad(E)=0.487 E(BOND)=684.858 E(ANGL)=233.904 | | E(DIHE)=2836.921 E(IMPR)=52.889 E(VDW )=1851.197 E(ELEC)=-27378.456 | | E(HARM)=0.000 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=78.813 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21634.014 grad(E)=0.662 E(BOND)=685.085 E(ANGL)=233.921 | | E(DIHE)=2836.817 E(IMPR)=53.135 E(VDW )=1852.231 E(ELEC)=-27380.280 | | E(HARM)=0.000 E(CDIH)=6.181 E(NCS )=0.000 E(NOE )=78.896 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21635.000 grad(E)=0.896 E(BOND)=684.940 E(ANGL)=233.696 | | E(DIHE)=2836.902 E(IMPR)=53.240 E(VDW )=1854.011 E(ELEC)=-27382.854 | | E(HARM)=0.000 E(CDIH)=6.057 E(NCS )=0.000 E(NOE )=79.008 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21635.025 grad(E)=0.771 E(BOND)=684.925 E(ANGL)=233.703 | | E(DIHE)=2836.889 E(IMPR)=53.133 E(VDW )=1853.769 E(ELEC)=-27382.510 | | E(HARM)=0.000 E(CDIH)=6.073 E(NCS )=0.000 E(NOE )=78.992 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21635.973 grad(E)=0.680 E(BOND)=684.771 E(ANGL)=233.566 | | E(DIHE)=2837.009 E(IMPR)=52.851 E(VDW )=1855.294 E(ELEC)=-27384.559 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=79.070 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21635.976 grad(E)=0.638 E(BOND)=684.768 E(ANGL)=233.566 | | E(DIHE)=2837.002 E(IMPR)=52.831 E(VDW )=1855.203 E(ELEC)=-27384.439 | | E(HARM)=0.000 E(CDIH)=6.027 E(NCS )=0.000 E(NOE )=79.066 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21636.973 grad(E)=0.443 E(BOND)=684.787 E(ANGL)=233.455 | | E(DIHE)=2836.952 E(IMPR)=52.576 E(VDW )=1856.194 E(ELEC)=-27386.107 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=79.091 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-21637.364 grad(E)=0.608 E(BOND)=685.067 E(ANGL)=233.498 | | E(DIHE)=2836.905 E(IMPR)=52.544 E(VDW )=1857.335 E(ELEC)=-27387.985 | | E(HARM)=0.000 E(CDIH)=6.148 E(NCS )=0.000 E(NOE )=79.123 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0004 ----------------------- | Etotal =-21638.666 grad(E)=0.640 E(BOND)=686.204 E(ANGL)=233.633 | | E(DIHE)=2836.759 E(IMPR)=52.803 E(VDW )=1859.298 E(ELEC)=-27392.518 | | E(HARM)=0.000 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=79.097 | | E(COUP)=0.000 E(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 =-21638.668 grad(E)=0.663 E(BOND)=686.260 E(ANGL)=233.648 | | E(DIHE)=2836.754 E(IMPR)=52.828 E(VDW )=1859.370 E(ELEC)=-27392.682 | | E(HARM)=0.000 E(CDIH)=6.057 E(NCS )=0.000 E(NOE )=79.096 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-21639.301 grad(E)=1.230 E(BOND)=687.162 E(ANGL)=233.656 | | E(DIHE)=2836.737 E(IMPR)=53.518 E(VDW )=1861.476 E(ELEC)=-27396.874 | | E(HARM)=0.000 E(CDIH)=5.992 E(NCS )=0.000 E(NOE )=79.033 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-21639.529 grad(E)=0.781 E(BOND)=686.777 E(ANGL)=233.602 | | E(DIHE)=2836.741 E(IMPR)=52.987 E(VDW )=1860.753 E(ELEC)=-27395.453 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=79.053 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21640.547 grad(E)=0.524 E(BOND)=687.013 E(ANGL)=233.445 | | E(DIHE)=2836.779 E(IMPR)=52.770 E(VDW )=1862.167 E(ELEC)=-27397.760 | | E(HARM)=0.000 E(CDIH)=6.036 E(NCS )=0.000 E(NOE )=79.002 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21640.582 grad(E)=0.617 E(BOND)=687.113 E(ANGL)=233.442 | | E(DIHE)=2836.790 E(IMPR)=52.821 E(VDW )=1862.487 E(ELEC)=-27398.273 | | E(HARM)=0.000 E(CDIH)=6.047 E(NCS )=0.000 E(NOE )=78.991 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21641.517 grad(E)=0.492 E(BOND)=686.849 E(ANGL)=233.197 | | E(DIHE)=2836.785 E(IMPR)=52.713 E(VDW )=1863.533 E(ELEC)=-27399.646 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=78.947 | | E(COUP)=0.000 E(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 =-21641.718 grad(E)=0.722 E(BOND)=686.802 E(ANGL)=233.112 | | E(DIHE)=2836.787 E(IMPR)=52.844 E(VDW )=1864.304 E(ELEC)=-27400.637 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.916 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21642.235 grad(E)=1.084 E(BOND)=686.741 E(ANGL)=233.298 | | E(DIHE)=2836.782 E(IMPR)=53.126 E(VDW )=1866.035 E(ELEC)=-27403.282 | | E(HARM)=0.000 E(CDIH)=6.211 E(NCS )=0.000 E(NOE )=78.855 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-21642.453 grad(E)=0.654 E(BOND)=686.701 E(ANGL)=233.193 | | E(DIHE)=2836.782 E(IMPR)=52.742 E(VDW )=1865.419 E(ELEC)=-27402.353 | | E(HARM)=0.000 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=78.875 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21643.362 grad(E)=0.445 E(BOND)=686.621 E(ANGL)=233.485 | | E(DIHE)=2836.770 E(IMPR)=52.514 E(VDW )=1866.337 E(ELEC)=-27404.077 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=78.846 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-21643.686 grad(E)=0.600 E(BOND)=686.756 E(ANGL)=233.930 | | E(DIHE)=2836.766 E(IMPR)=52.502 E(VDW )=1867.321 E(ELEC)=-27405.884 | | E(HARM)=0.000 E(CDIH)=6.105 E(NCS )=0.000 E(NOE )=78.817 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21644.827 grad(E)=0.627 E(BOND)=686.749 E(ANGL)=233.885 | | E(DIHE)=2836.641 E(IMPR)=52.563 E(VDW )=1868.977 E(ELEC)=-27408.541 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=78.768 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21644.837 grad(E)=0.690 E(BOND)=686.779 E(ANGL)=233.899 | | E(DIHE)=2836.630 E(IMPR)=52.622 E(VDW )=1869.154 E(ELEC)=-27408.819 | | E(HARM)=0.000 E(CDIH)=6.134 E(NCS )=0.000 E(NOE )=78.764 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-21645.563 grad(E)=1.007 E(BOND)=686.642 E(ANGL)=233.392 | | E(DIHE)=2836.477 E(IMPR)=53.021 E(VDW )=1870.943 E(ELEC)=-27410.951 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=78.720 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-21645.678 grad(E)=0.711 E(BOND)=686.620 E(ANGL)=233.488 | | E(DIHE)=2836.516 E(IMPR)=52.717 E(VDW )=1870.454 E(ELEC)=-27410.378 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=78.731 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21646.481 grad(E)=0.611 E(BOND)=686.304 E(ANGL)=233.085 | | E(DIHE)=2836.420 E(IMPR)=52.845 E(VDW )=1871.701 E(ELEC)=-27411.725 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=78.711 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21646.483 grad(E)=0.585 E(BOND)=686.311 E(ANGL)=233.097 | | E(DIHE)=2836.423 E(IMPR)=52.818 E(VDW )=1871.648 E(ELEC)=-27411.668 | | E(HARM)=0.000 E(CDIH)=6.177 E(NCS )=0.000 E(NOE )=78.711 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21647.237 grad(E)=0.457 E(BOND)=686.072 E(ANGL)=233.040 | | E(DIHE)=2836.395 E(IMPR)=52.785 E(VDW )=1872.421 E(ELEC)=-27412.791 | | E(HARM)=0.000 E(CDIH)=6.117 E(NCS )=0.000 E(NOE )=78.724 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-21647.365 grad(E)=0.644 E(BOND)=686.019 E(ANGL)=233.060 | | E(DIHE)=2836.380 E(IMPR)=52.934 E(VDW )=1872.901 E(ELEC)=-27413.476 | | E(HARM)=0.000 E(CDIH)=6.085 E(NCS )=0.000 E(NOE )=78.732 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21648.143 grad(E)=0.654 E(BOND)=686.262 E(ANGL)=233.462 | | E(DIHE)=2836.413 E(IMPR)=52.578 E(VDW )=1874.192 E(ELEC)=-27415.850 | | E(HARM)=0.000 E(CDIH)=6.034 E(NCS )=0.000 E(NOE )=78.766 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21648.154 grad(E)=0.581 E(BOND)=686.218 E(ANGL)=233.407 | | E(DIHE)=2836.408 E(IMPR)=52.558 E(VDW )=1874.054 E(ELEC)=-27415.600 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=78.762 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21649.024 grad(E)=0.459 E(BOND)=686.628 E(ANGL)=233.629 | | E(DIHE)=2836.321 E(IMPR)=52.261 E(VDW )=1874.975 E(ELEC)=-27417.715 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=78.783 | | E(COUP)=0.000 E(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 =-21649.147 grad(E)=0.633 E(BOND)=686.961 E(ANGL)=233.819 | | E(DIHE)=2836.277 E(IMPR)=52.247 E(VDW )=1875.483 E(ELEC)=-27418.859 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=78.795 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-21649.650 grad(E)=0.984 E(BOND)=687.675 E(ANGL)=233.676 | | E(DIHE)=2836.109 E(IMPR)=52.567 E(VDW )=1876.838 E(ELEC)=-27421.575 | | E(HARM)=0.000 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=78.832 | | 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= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-21649.812 grad(E)=0.625 E(BOND)=687.386 E(ANGL)=233.691 | | E(DIHE)=2836.163 E(IMPR)=52.231 E(VDW )=1876.386 E(ELEC)=-27420.682 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=78.819 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21650.677 grad(E)=0.431 E(BOND)=687.483 E(ANGL)=233.258 | | E(DIHE)=2836.136 E(IMPR)=52.135 E(VDW )=1877.227 E(ELEC)=-27421.975 | | E(HARM)=0.000 E(CDIH)=6.209 E(NCS )=0.000 E(NOE )=78.851 | | E(COUP)=0.000 E(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 =-21650.787 grad(E)=0.566 E(BOND)=687.635 E(ANGL)=233.102 | | E(DIHE)=2836.126 E(IMPR)=52.223 E(VDW )=1877.660 E(ELEC)=-27422.626 | | E(HARM)=0.000 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=78.868 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21651.667 grad(E)=0.561 E(BOND)=687.701 E(ANGL)=232.891 | | E(DIHE)=2836.079 E(IMPR)=52.250 E(VDW )=1878.686 E(ELEC)=-27424.401 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=78.942 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21651.675 grad(E)=0.620 E(BOND)=687.732 E(ANGL)=232.882 | | E(DIHE)=2836.075 E(IMPR)=52.297 E(VDW )=1878.800 E(ELEC)=-27424.595 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=78.950 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-21652.009 grad(E)=1.062 E(BOND)=688.167 E(ANGL)=233.101 | | E(DIHE)=2835.931 E(IMPR)=52.793 E(VDW )=1879.909 E(ELEC)=-27427.158 | | E(HARM)=0.000 E(CDIH)=6.213 E(NCS )=0.000 E(NOE )=79.035 | | 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= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-21652.222 grad(E)=0.609 E(BOND)=687.947 E(ANGL)=232.983 | | E(DIHE)=2835.985 E(IMPR)=52.359 E(VDW )=1879.478 E(ELEC)=-27426.175 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=79.002 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21652.954 grad(E)=0.388 E(BOND)=688.209 E(ANGL)=233.185 | | E(DIHE)=2835.898 E(IMPR)=52.248 E(VDW )=1880.108 E(ELEC)=-27427.883 | | E(HARM)=0.000 E(CDIH)=6.237 E(NCS )=0.000 E(NOE )=79.043 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21653.085 grad(E)=0.503 E(BOND)=688.479 E(ANGL)=233.375 | | E(DIHE)=2835.847 E(IMPR)=52.328 E(VDW )=1880.516 E(ELEC)=-27428.966 | | E(HARM)=0.000 E(CDIH)=6.265 E(NCS )=0.000 E(NOE )=79.071 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-21653.893 grad(E)=0.373 E(BOND)=688.297 E(ANGL)=233.293 | | E(DIHE)=2835.924 E(IMPR)=52.166 E(VDW )=1881.222 E(ELEC)=-27430.138 | | E(HARM)=0.000 E(CDIH)=6.237 E(NCS )=0.000 E(NOE )=79.108 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0002 ----------------------- | Etotal =-21654.023 grad(E)=0.514 E(BOND)=688.320 E(ANGL)=233.327 | | E(DIHE)=2835.974 E(IMPR)=52.176 E(VDW )=1881.648 E(ELEC)=-27430.827 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=79.131 | | 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= 145 ------ stepsize= 0.0004 ----------------------- | Etotal =-21654.609 grad(E)=0.896 E(BOND)=687.596 E(ANGL)=233.087 | | E(DIHE)=2835.783 E(IMPR)=52.569 E(VDW )=1882.732 E(ELEC)=-27431.715 | | E(HARM)=0.000 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=79.221 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-21654.705 grad(E)=0.636 E(BOND)=687.733 E(ANGL)=233.113 | | E(DIHE)=2835.833 E(IMPR)=52.322 E(VDW )=1882.431 E(ELEC)=-27431.475 | | E(HARM)=0.000 E(CDIH)=6.143 E(NCS )=0.000 E(NOE )=79.196 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21655.335 grad(E)=0.556 E(BOND)=687.342 E(ANGL)=232.997 | | E(DIHE)=2835.677 E(IMPR)=52.408 E(VDW )=1883.209 E(ELEC)=-27432.333 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=79.256 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21655.339 grad(E)=0.514 E(BOND)=687.359 E(ANGL)=232.998 | | E(DIHE)=2835.687 E(IMPR)=52.372 E(VDW )=1883.152 E(ELEC)=-27432.272 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=79.251 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21655.955 grad(E)=0.354 E(BOND)=687.340 E(ANGL)=233.024 | | E(DIHE)=2835.663 E(IMPR)=52.358 E(VDW )=1883.597 E(ELEC)=-27433.332 | | E(HARM)=0.000 E(CDIH)=6.131 E(NCS )=0.000 E(NOE )=79.266 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =-21656.146 grad(E)=0.489 E(BOND)=687.456 E(ANGL)=233.134 | | E(DIHE)=2835.648 E(IMPR)=52.477 E(VDW )=1884.028 E(ELEC)=-27434.334 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=79.282 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-21656.812 grad(E)=0.655 E(BOND)=687.620 E(ANGL)=233.244 | | E(DIHE)=2835.542 E(IMPR)=52.714 E(VDW )=1884.792 E(ELEC)=-27436.132 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=79.285 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21656.817 grad(E)=0.602 E(BOND)=687.592 E(ANGL)=233.226 | | E(DIHE)=2835.550 E(IMPR)=52.666 E(VDW )=1884.730 E(ELEC)=-27435.991 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=79.285 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21657.248 grad(E)=0.745 E(BOND)=687.615 E(ANGL)=233.326 | | E(DIHE)=2835.434 E(IMPR)=52.832 E(VDW )=1885.458 E(ELEC)=-27437.274 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=79.282 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21657.311 grad(E)=0.525 E(BOND)=687.577 E(ANGL)=233.280 | | E(DIHE)=2835.464 E(IMPR)=52.670 E(VDW )=1885.263 E(ELEC)=-27436.937 | | E(HARM)=0.000 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=79.283 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21657.864 grad(E)=0.350 E(BOND)=687.401 E(ANGL)=233.223 | | E(DIHE)=2835.407 E(IMPR)=52.504 E(VDW )=1885.650 E(ELEC)=-27437.428 | | E(HARM)=0.000 E(CDIH)=6.096 E(NCS )=0.000 E(NOE )=79.283 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-21658.019 grad(E)=0.470 E(BOND)=687.348 E(ANGL)=233.238 | | E(DIHE)=2835.363 E(IMPR)=52.501 E(VDW )=1885.998 E(ELEC)=-27437.859 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=79.285 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-21658.683 grad(E)=0.447 E(BOND)=687.519 E(ANGL)=233.137 | | E(DIHE)=2835.302 E(IMPR)=52.418 E(VDW )=1886.515 E(ELEC)=-27439.015 | | E(HARM)=0.000 E(CDIH)=6.167 E(NCS )=0.000 E(NOE )=79.272 | | 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-21658.704 grad(E)=0.533 E(BOND)=687.593 E(ANGL)=233.138 | | E(DIHE)=2835.291 E(IMPR)=52.451 E(VDW )=1886.627 E(ELEC)=-27439.259 | | E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=79.270 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-21659.096 grad(E)=0.788 E(BOND)=688.189 E(ANGL)=233.223 | | E(DIHE)=2835.210 E(IMPR)=52.777 E(VDW )=1887.271 E(ELEC)=-27441.149 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=79.242 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-21659.184 grad(E)=0.528 E(BOND)=687.974 E(ANGL)=233.175 | | E(DIHE)=2835.234 E(IMPR)=52.539 E(VDW )=1887.075 E(ELEC)=-27440.584 | | E(HARM)=0.000 E(CDIH)=6.153 E(NCS )=0.000 E(NOE )=79.250 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21659.779 grad(E)=0.378 E(BOND)=688.248 E(ANGL)=233.241 | | E(DIHE)=2835.225 E(IMPR)=52.570 E(VDW )=1887.481 E(ELEC)=-27441.825 | | E(HARM)=0.000 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=79.222 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-21659.824 grad(E)=0.478 E(BOND)=688.397 E(ANGL)=233.296 | | E(DIHE)=2835.225 E(IMPR)=52.652 E(VDW )=1887.629 E(ELEC)=-27442.267 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=79.212 | | E(COUP)=0.000 E(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 =-21660.347 grad(E)=0.551 E(BOND)=688.175 E(ANGL)=233.175 | | E(DIHE)=2835.310 E(IMPR)=52.652 E(VDW )=1888.009 E(ELEC)=-27442.856 | | E(HARM)=0.000 E(CDIH)=6.024 E(NCS )=0.000 E(NOE )=79.165 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21660.347 grad(E)=0.552 E(BOND)=688.175 E(ANGL)=233.175 | | E(DIHE)=2835.311 E(IMPR)=52.652 E(VDW )=1888.010 E(ELEC)=-27442.857 | | E(HARM)=0.000 E(CDIH)=6.024 E(NCS )=0.000 E(NOE )=79.164 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21660.896 grad(E)=0.481 E(BOND)=687.848 E(ANGL)=232.974 | | E(DIHE)=2835.318 E(IMPR)=52.619 E(VDW )=1888.305 E(ELEC)=-27443.161 | | E(HARM)=0.000 E(CDIH)=6.088 E(NCS )=0.000 E(NOE )=79.112 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21660.898 grad(E)=0.505 E(BOND)=687.837 E(ANGL)=232.968 | | E(DIHE)=2835.318 E(IMPR)=52.632 E(VDW )=1888.321 E(ELEC)=-27443.176 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=79.109 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21661.410 grad(E)=0.494 E(BOND)=687.694 E(ANGL)=232.863 | | E(DIHE)=2835.270 E(IMPR)=52.652 E(VDW )=1888.539 E(ELEC)=-27443.610 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=79.065 | | E(COUP)=0.000 E(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 =-21661.417 grad(E)=0.553 E(BOND)=687.688 E(ANGL)=232.858 | | E(DIHE)=2835.264 E(IMPR)=52.691 E(VDW )=1888.568 E(ELEC)=-27443.665 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=79.060 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21661.948 grad(E)=0.426 E(BOND)=687.722 E(ANGL)=233.023 | | E(DIHE)=2835.312 E(IMPR)=52.464 E(VDW )=1888.837 E(ELEC)=-27444.439 | | E(HARM)=0.000 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=79.024 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21661.948 grad(E)=0.436 E(BOND)=687.726 E(ANGL)=233.028 | | E(DIHE)=2835.313 E(IMPR)=52.465 E(VDW )=1888.843 E(ELEC)=-27444.457 | | E(HARM)=0.000 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=79.023 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21662.433 grad(E)=0.307 E(BOND)=687.594 E(ANGL)=233.206 | | E(DIHE)=2835.392 E(IMPR)=52.337 E(VDW )=1889.005 E(ELEC)=-27445.097 | | E(HARM)=0.000 E(CDIH)=6.109 E(NCS )=0.000 E(NOE )=79.020 | | 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= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-21662.569 grad(E)=0.431 E(BOND)=687.574 E(ANGL)=233.425 | | E(DIHE)=2835.466 E(IMPR)=52.340 E(VDW )=1889.154 E(ELEC)=-27445.658 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=79.018 | | 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= 173 ------ stepsize= 0.0004 ----------------------- | Etotal =-21663.107 grad(E)=0.549 E(BOND)=687.328 E(ANGL)=233.394 | | E(DIHE)=2835.305 E(IMPR)=52.479 E(VDW )=1889.343 E(ELEC)=-27446.163 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=79.040 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-21663.114 grad(E)=0.490 E(BOND)=687.336 E(ANGL)=233.386 | | E(DIHE)=2835.321 E(IMPR)=52.434 E(VDW )=1889.322 E(ELEC)=-27446.111 | | E(HARM)=0.000 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=79.037 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21663.403 grad(E)=0.723 E(BOND)=687.356 E(ANGL)=233.182 | | E(DIHE)=2835.241 E(IMPR)=52.666 E(VDW )=1889.428 E(ELEC)=-27446.467 | | E(HARM)=0.000 E(CDIH)=6.137 E(NCS )=0.000 E(NOE )=79.055 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-21663.485 grad(E)=0.466 E(BOND)=687.318 E(ANGL)=233.228 | | E(DIHE)=2835.266 E(IMPR)=52.474 E(VDW )=1889.391 E(ELEC)=-27446.354 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=79.049 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21663.924 grad(E)=0.320 E(BOND)=687.478 E(ANGL)=233.040 | | E(DIHE)=2835.299 E(IMPR)=52.445 E(VDW )=1889.437 E(ELEC)=-27446.754 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=79.051 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-21663.971 grad(E)=0.414 E(BOND)=687.597 E(ANGL)=232.980 | | E(DIHE)=2835.315 E(IMPR)=52.504 E(VDW )=1889.461 E(ELEC)=-27446.935 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=79.053 | | 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-21664.400 grad(E)=0.474 E(BOND)=687.962 E(ANGL)=232.997 | | E(DIHE)=2835.319 E(IMPR)=52.472 E(VDW )=1889.599 E(ELEC)=-27447.813 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=79.038 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21664.405 grad(E)=0.531 E(BOND)=688.020 E(ANGL)=233.006 | | E(DIHE)=2835.320 E(IMPR)=52.496 E(VDW )=1889.618 E(ELEC)=-27447.924 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=79.036 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21664.801 grad(E)=0.457 E(BOND)=688.547 E(ANGL)=233.148 | | E(DIHE)=2835.284 E(IMPR)=52.348 E(VDW )=1889.825 E(ELEC)=-27449.010 | | E(HARM)=0.000 E(CDIH)=6.040 E(NCS )=0.000 E(NOE )=79.017 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21664.804 grad(E)=0.419 E(BOND)=688.498 E(ANGL)=233.132 | | E(DIHE)=2835.286 E(IMPR)=52.338 E(VDW )=1889.808 E(ELEC)=-27448.923 | | E(HARM)=0.000 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=79.018 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21665.192 grad(E)=0.290 E(BOND)=688.647 E(ANGL)=233.057 | | E(DIHE)=2835.234 E(IMPR)=52.251 E(VDW )=1889.941 E(ELEC)=-27449.392 | | E(HARM)=0.000 E(CDIH)=6.057 E(NCS )=0.000 E(NOE )=79.014 | | 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= 184 ------ stepsize= 0.0002 ----------------------- | Etotal =-21665.366 grad(E)=0.391 E(BOND)=688.947 E(ANGL)=233.030 | | E(DIHE)=2835.172 E(IMPR)=52.254 E(VDW )=1890.117 E(ELEC)=-27449.979 | | E(HARM)=0.000 E(CDIH)=6.085 E(NCS )=0.000 E(NOE )=79.010 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0004 ----------------------- | Etotal =-21665.887 grad(E)=0.381 E(BOND)=688.731 E(ANGL)=232.732 | | E(DIHE)=2835.162 E(IMPR)=52.265 E(VDW )=1890.398 E(ELEC)=-27450.218 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=79.005 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21665.889 grad(E)=0.407 E(BOND)=688.726 E(ANGL)=232.717 | | E(DIHE)=2835.162 E(IMPR)=52.280 E(VDW )=1890.419 E(ELEC)=-27450.235 | | E(HARM)=0.000 E(CDIH)=6.036 E(NCS )=0.000 E(NOE )=79.004 | | 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= 187 ------ stepsize= 0.0004 ----------------------- | Etotal =-21666.344 grad(E)=0.550 E(BOND)=688.485 E(ANGL)=232.584 | | E(DIHE)=2835.238 E(IMPR)=52.403 E(VDW )=1890.720 E(ELEC)=-27450.784 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=78.987 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21666.352 grad(E)=0.484 E(BOND)=688.496 E(ANGL)=232.589 | | E(DIHE)=2835.228 E(IMPR)=52.359 E(VDW )=1890.684 E(ELEC)=-27450.721 | | E(HARM)=0.000 E(CDIH)=6.023 E(NCS )=0.000 E(NOE )=78.989 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21666.627 grad(E)=0.612 E(BOND)=688.562 E(ANGL)=232.749 | | E(DIHE)=2835.191 E(IMPR)=52.518 E(VDW )=1890.866 E(ELEC)=-27451.548 | | E(HARM)=0.000 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=78.981 | | 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= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-21666.681 grad(E)=0.413 E(BOND)=688.521 E(ANGL)=232.689 | | E(DIHE)=2835.201 E(IMPR)=52.380 E(VDW )=1890.812 E(ELEC)=-27451.310 | | E(HARM)=0.000 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=78.983 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21667.039 grad(E)=0.285 E(BOND)=688.560 E(ANGL)=232.843 | | E(DIHE)=2835.106 E(IMPR)=52.376 E(VDW )=1890.846 E(ELEC)=-27451.811 | | E(HARM)=0.000 E(CDIH)=6.061 E(NCS )=0.000 E(NOE )=78.982 | | 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= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-21667.157 grad(E)=0.391 E(BOND)=688.681 E(ANGL)=233.050 | | E(DIHE)=2835.014 E(IMPR)=52.454 E(VDW )=1890.885 E(ELEC)=-27452.307 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=78.981 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21667.361 grad(E)=0.724 E(BOND)=688.278 E(ANGL)=233.181 | | E(DIHE)=2834.992 E(IMPR)=52.623 E(VDW )=1890.931 E(ELEC)=-27452.406 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=78.970 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-21667.437 grad(E)=0.457 E(BOND)=688.392 E(ANGL)=233.121 | | E(DIHE)=2834.999 E(IMPR)=52.462 E(VDW )=1890.914 E(ELEC)=-27452.373 | | E(HARM)=0.000 E(CDIH)=6.073 E(NCS )=0.000 E(NOE )=78.974 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21667.802 grad(E)=0.285 E(BOND)=687.973 E(ANGL)=233.125 | | E(DIHE)=2835.017 E(IMPR)=52.351 E(VDW )=1890.940 E(ELEC)=-27452.232 | | E(HARM)=0.000 E(CDIH)=6.062 E(NCS )=0.000 E(NOE )=78.963 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21667.838 grad(E)=0.357 E(BOND)=687.830 E(ANGL)=233.150 | | E(DIHE)=2835.026 E(IMPR)=52.356 E(VDW )=1890.953 E(ELEC)=-27452.171 | | E(HARM)=0.000 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=78.958 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21668.185 grad(E)=0.284 E(BOND)=687.767 E(ANGL)=233.112 | | E(DIHE)=2834.996 E(IMPR)=52.356 E(VDW )=1890.969 E(ELEC)=-27452.439 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=78.954 | | 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= 198 ------ stepsize= 0.0002 ----------------------- | Etotal =-21668.259 grad(E)=0.415 E(BOND)=687.775 E(ANGL)=233.118 | | E(DIHE)=2834.976 E(IMPR)=52.436 E(VDW )=1890.984 E(ELEC)=-27452.630 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=78.952 | | 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= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-21668.548 grad(E)=0.524 E(BOND)=688.141 E(ANGL)=233.274 | | E(DIHE)=2834.983 E(IMPR)=52.379 E(VDW )=1891.039 E(ELEC)=-27453.503 | | E(HARM)=0.000 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=78.977 | | 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-21668.579 grad(E)=0.387 E(BOND)=688.034 E(ANGL)=233.225 | | E(DIHE)=2834.981 E(IMPR)=52.329 E(VDW )=1891.024 E(ELEC)=-27453.297 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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 | ------------------------------------------------------------------------------- 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= 2.782 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.682 E(NOE)= 23.253 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 $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.782 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.682 E(NOE)= 23.253 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.782 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.682 E(NOE)= 23.253 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.782 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.682 E(NOE)= 23.253 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.947 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.237 E(NOE)= 2.817 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.382 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.242 E(NOE)= 2.923 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.243 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.283 E(NOE)= 4.007 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.486 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.216 E(NOE)= 2.324 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.506 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.206 E(NOE)= 2.117 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.563 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.213 E(NOE)= 2.272 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.782 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.682 E(NOE)= 23.253 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 7 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 7 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 7.00000 (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= 2.925 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.125 E(NOE)= 0.786 ========== 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)= 0.537 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.954 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.154 E(NOE)= 1.179 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.994 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.134 E(NOE)= 0.900 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.979 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.119 E(NOE)= 0.713 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.947 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.237 E(NOE)= 2.817 ========== spectrum 1 restraint 42 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB2 R= 2.878 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.108 E(NOE)= 0.580 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.597 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.147 E(NOE)= 1.083 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.382 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.242 E(NOE)= 2.923 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.231 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.121 E(NOE)= 0.728 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.556 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.106 E(NOE)= 0.557 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.631 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.111 E(NOE)= 0.615 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.500 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.110 E(NOE)= 0.607 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.480 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.180 E(NOE)= 1.624 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.817 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.117 E(NOE)= 0.690 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.243 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.283 E(NOE)= 4.007 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.486 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.216 E(NOE)= 2.324 ========== spectrum 1 restraint 195 ========== set-i-atoms 96 MET HB1 set-j-atoms 97 PHE HN R= 4.313 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.113 E(NOE)= 0.637 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.813 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.113 E(NOE)= 0.641 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.913 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.143 E(NOE)= 1.024 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.933 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.163 E(NOE)= 1.330 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.904 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.194 E(NOE)= 1.883 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.698 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.148 E(NOE)= 1.100 ========== spectrum 1 restraint 557 ========== set-i-atoms 89 ILE HD11 89 ILE HD12 89 ILE HD13 set-j-atoms 96 MET HB1 R= 5.404 NOE= 0.00 (- 0.00/+ 5.29) Delta= -0.114 E(NOE)= 0.655 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.521 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.101 E(NOE)= 0.511 ========== 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)= 0.991 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.550 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.130 E(NOE)= 0.842 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.506 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.206 E(NOE)= 2.117 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.471 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.171 E(NOE)= 1.467 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.563 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.113 E(NOE)= 0.639 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.628 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.148 E(NOE)= 1.100 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.320 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.110 E(NOE)= 0.602 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.414 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.174 E(NOE)= 1.511 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.526 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.106 E(NOE)= 0.559 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.251 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.171 E(NOE)= 1.463 ========== spectrum 1 restraint 798 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB1 R= 3.576 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.126 E(NOE)= 0.791 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.563 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.213 E(NOE)= 2.272 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.782 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.682 E(NOE)= 23.253 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.254 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.154 E(NOE)= 1.186 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 39 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 39 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 39.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.328009E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 17 GLN C 18 VAL N 18 VAL CA 18 VAL C Dihedral= -121.339 Energy= 0.008 C= 1.000 Equil= -97.900 Delta= 5.139 Range= 18.300 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.739 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.738934 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.275 1.329 -0.054 0.735 250.000 ( 97 N | 97 CA ) 1.406 1.458 -0.052 0.670 250.000 ( 98 N | 98 CA ) 1.402 1.458 -0.056 0.788 250.000 ( 121 N | 121 CA ) 1.407 1.458 -0.051 0.638 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187538E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 N | 17 CA | 17 HA ) 102.998 108.051 -5.052 0.389 50.000 ( 23 CB | 23 OG1 | 23 HG1 ) 104.144 109.500 -5.356 0.437 50.000 ( 30 HN | 30 N | 30 CA ) 114.236 119.237 -5.000 0.381 50.000 ( 31 HN | 31 N | 31 CA ) 113.205 119.237 -6.032 0.554 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.947 109.283 -5.336 0.434 50.000 ( 30 C | 31 N | 31 HN ) 124.833 119.249 5.584 0.475 50.000 ( 38 HN | 38 N | 38 CA ) 113.738 119.237 -5.499 0.461 50.000 ( 38 CB | 38 CG | 38 HG2 ) 101.213 108.724 -7.510 0.859 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.130 108.693 5.437 0.450 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 100.571 109.500 -8.929 1.214 50.000 ( 73 HG | 73 CG | 73 CD1 ) 114.012 108.128 5.884 0.527 50.000 ( 74 HN | 74 N | 74 CA ) 113.189 119.237 -6.047 0.557 50.000 ( 97 HN | 97 N | 97 CA ) 114.112 119.237 -5.125 0.400 50.000 ( 111 N | 111 CA | 111 C ) 106.067 111.140 -5.073 1.960 250.000 ( 116 N | 116 CA | 116 CB ) 115.517 110.476 5.041 1.935 250.000 ( 121 HN | 121 N | 121 CA ) 111.485 119.237 -7.752 0.915 50.000 ( 121 CA | 121 CB | 121 HB2 ) 101.055 109.283 -8.229 1.031 50.000 ( 120 C | 121 N | 121 HN ) 124.441 119.249 5.192 0.411 50.000 ( 123 CB | 123 CG | 123 HG ) 102.002 109.249 -7.247 0.800 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 19 RMS deviation= 1.045 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04524 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 19.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 18 CA | 18 C | 19 N | 19 CA ) 173.874 180.000 6.126 1.143 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 173.337 180.000 6.663 1.352 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -171.796 180.000 -8.204 2.050 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -173.838 180.000 -6.162 1.157 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 174.482 180.000 5.518 0.927 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) -174.689 180.000 -5.311 0.859 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -173.603 180.000 -6.397 1.247 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.703 180.000 -5.297 0.855 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 172.548 180.000 7.452 1.692 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -173.382 180.000 -6.618 1.334 100.000 0 ( 122 CA | 122 C | 123 N | 123 CA ) -174.464 180.000 -5.536 0.934 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 11 RMS deviation= 1.106 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.10556 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 11.0000 (real) X-PLOR> X-PLOR> if ($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 true EVALUATE: symbol $ACCEPT set to 2.00000 (real) X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3930 atoms have been selected out of 5890 SELRPN: 3930 atoms have been selected out of 5890 SELRPN: 3930 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5890 SELRPN: 1960 atoms have been selected out of 5890 SELRPN: 1960 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11790 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21824.545 grad(E)=2.640 E(BOND)=688.034 E(ANGL)=127.667 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1891.024 E(ELEC)=-27453.297 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.4398 ----------------------- | Etotal =-268.653 grad(E)=104.307 E(BOND)=7692.591 E(ANGL)=14056.435 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=2539.769 E(ELEC)=-27479.475 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 3 ------ stepsize= 0.0010 ----------------------- | Etotal =-21824.660 grad(E)=2.646 E(BOND)=688.290 E(ANGL)=127.684 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1890.890 E(ELEC)=-27453.550 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21824.861 grad(E)=2.643 E(BOND)=688.567 E(ANGL)=127.639 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1890.695 E(ELEC)=-27453.789 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 5 ------ stepsize= 0.0009 ----------------------- | Etotal =-21825.123 grad(E)=2.651 E(BOND)=689.620 E(ANGL)=127.598 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1890.141 E(ELEC)=-27454.509 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-21825.797 grad(E)=2.643 E(BOND)=689.659 E(ANGL)=127.485 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1889.509 E(ELEC)=-27454.476 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-21825.970 grad(E)=2.645 E(BOND)=689.938 E(ANGL)=127.430 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1889.068 E(ELEC)=-27454.433 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 8 ------ stepsize= 0.0014 ----------------------- | Etotal =-21826.101 grad(E)=2.669 E(BOND)=688.342 E(ANGL)=128.154 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1888.553 E(ELEC)=-27453.177 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 9 ------ stepsize= -0.0006 ----------------------- | Etotal =-21826.224 grad(E)=2.648 E(BOND)=688.915 E(ANGL)=127.771 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1888.755 E(ELEC)=-27453.692 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-21826.392 grad(E)=2.644 E(BOND)=687.326 E(ANGL)=127.618 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1888.370 E(ELEC)=-27451.734 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-21826.413 grad(E)=2.641 E(BOND)=687.695 E(ANGL)=127.627 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1888.465 E(ELEC)=-27452.228 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-21826.523 grad(E)=2.641 E(BOND)=687.619 E(ANGL)=127.607 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1888.399 E(ELEC)=-27452.175 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 13 ------ stepsize= 0.0037 ----------------------- | Etotal =-21827.184 grad(E)=2.645 E(BOND)=687.131 E(ANGL)=127.463 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1887.867 E(ELEC)=-27451.672 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 14 ------ stepsize= 0.0024 ----------------------- | Etotal =-21827.301 grad(E)=2.655 E(BOND)=687.003 E(ANGL)=127.404 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1887.589 E(ELEC)=-27451.325 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 15 ------ stepsize= 0.0011 ----------------------- | Etotal =-21827.118 grad(E)=2.714 E(BOND)=690.084 E(ANGL)=129.554 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1887.128 E(ELEC)=-27455.910 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-21827.704 grad(E)=2.648 E(BOND)=688.221 E(ANGL)=128.136 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1887.335 E(ELEC)=-27453.422 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-21827.880 grad(E)=2.642 E(BOND)=688.087 E(ANGL)=127.492 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1886.975 E(ELEC)=-27452.462 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-21827.894 grad(E)=2.640 E(BOND)=688.085 E(ANGL)=127.611 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1887.049 E(ELEC)=-27452.666 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-21827.967 grad(E)=2.639 E(BOND)=688.197 E(ANGL)=127.553 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1886.888 E(ELEC)=-27452.632 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 20 ------ stepsize= 0.0034 ----------------------- | Etotal =-21828.461 grad(E)=2.644 E(BOND)=689.284 E(ANGL)=127.083 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1885.462 E(ELEC)=-27452.317 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 21 ------ stepsize= 0.0043 ----------------------- | Etotal =-21828.682 grad(E)=2.663 E(BOND)=690.839 E(ANGL)=126.612 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1883.740 E(ELEC)=-27451.899 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-21828.747 grad(E)=2.683 E(BOND)=694.764 E(ANGL)=128.664 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1880.698 E(ELEC)=-27454.900 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-21829.093 grad(E)=2.644 E(BOND)=692.788 E(ANGL)=127.446 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1882.120 E(ELEC)=-27453.474 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-21829.258 grad(E)=2.640 E(BOND)=691.058 E(ANGL)=127.415 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1881.762 E(ELEC)=-27451.520 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-21829.348 grad(E)=2.641 E(BOND)=688.653 E(ANGL)=127.390 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1881.247 E(ELEC)=-27448.664 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-21829.518 grad(E)=2.641 E(BOND)=686.489 E(ANGL)=127.870 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1880.759 E(ELEC)=-27446.664 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21829.525 grad(E)=2.643 E(BOND)=685.973 E(ANGL)=128.001 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1880.639 E(ELEC)=-27446.166 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-21829.700 grad(E)=2.646 E(BOND)=683.948 E(ANGL)=127.800 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1880.132 E(ELEC)=-27443.605 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-21829.700 grad(E)=2.646 E(BOND)=683.983 E(ANGL)=127.802 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1880.140 E(ELEC)=-27443.651 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-21830.003 grad(E)=2.643 E(BOND)=684.134 E(ANGL)=127.773 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1879.921 E(ELEC)=-27443.859 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 31 ------ stepsize= 0.0013 ----------------------- | Etotal =-21830.370 grad(E)=2.652 E(BOND)=684.865 E(ANGL)=127.790 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1879.377 E(ELEC)=-27444.429 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 32 ------ stepsize= 0.0010 ----------------------- | Etotal =-21830.815 grad(E)=2.645 E(BOND)=690.005 E(ANGL)=128.066 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1878.793 E(ELEC)=-27449.705 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 33 ------ stepsize= -0.0002 ----------------------- | Etotal =-21830.872 grad(E)=2.641 E(BOND)=688.581 E(ANGL)=127.969 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1878.923 E(ELEC)=-27448.372 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-21830.913 grad(E)=2.650 E(BOND)=687.501 E(ANGL)=126.543 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1878.586 E(ELEC)=-27445.571 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-21830.947 grad(E)=2.641 E(BOND)=687.924 E(ANGL)=127.075 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1878.720 E(ELEC)=-27446.693 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-21831.090 grad(E)=2.641 E(BOND)=688.138 E(ANGL)=127.064 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1878.437 E(ELEC)=-27446.756 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 37 ------ stepsize= 0.0035 ----------------------- | Etotal =-21831.918 grad(E)=2.643 E(BOND)=690.380 E(ANGL)=127.016 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1875.981 E(ELEC)=-27447.321 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 38 ------ stepsize= 0.0017 ----------------------- | Etotal =-21832.020 grad(E)=2.649 E(BOND)=691.699 E(ANGL)=127.029 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1874.826 E(ELEC)=-27447.601 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 39 ------ stepsize= 0.0019 ----------------------- | Etotal =-21830.589 grad(E)=2.779 E(BOND)=690.312 E(ANGL)=130.665 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1872.055 E(ELEC)=-27445.648 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-21832.343 grad(E)=2.644 E(BOND)=690.821 E(ANGL)=127.880 | | E(DIHE)=2834.981 E(IMPR)=1.921 E(VDW )=1873.938 E(ELEC)=-27447.008 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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 | ------------------------------------------------------------------------------- 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 5890 X-PLOR> vector do (refx=x) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5890 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5890 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5890 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5890 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5890 SELRPN: 0 atoms have been selected out of 5890 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17670 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14968 exclusions, 5043 interactions(1-4) and 9925 GB exclusions NBONDS: found 794037 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 =-24100.327 grad(E)=2.450 E(BOND)=690.821 E(ANGL)=127.880 | | E(DIHE)=566.996 E(IMPR)=1.921 E(VDW )=1873.938 E(ELEC)=-27447.008 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=78.971 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24109.508 grad(E)=2.085 E(BOND)=686.423 E(ANGL)=128.030 | | E(DIHE)=567.280 E(IMPR)=2.007 E(VDW )=1872.626 E(ELEC)=-27449.690 | | E(HARM)=0.009 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=78.887 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24131.401 grad(E)=2.335 E(BOND)=678.751 E(ANGL)=134.806 | | E(DIHE)=568.873 E(IMPR)=2.615 E(VDW )=1866.278 E(ELEC)=-27463.350 | | E(HARM)=0.336 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=78.480 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24161.010 grad(E)=1.783 E(BOND)=672.217 E(ANGL)=152.237 | | E(DIHE)=569.206 E(IMPR)=4.272 E(VDW )=1858.077 E(ELEC)=-27494.856 | | E(HARM)=1.413 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=72.769 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24161.033 grad(E)=1.838 E(BOND)=672.563 E(ANGL)=152.900 | | E(DIHE)=569.217 E(IMPR)=4.332 E(VDW )=1857.864 E(ELEC)=-27495.752 | | E(HARM)=1.457 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=72.618 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24184.755 grad(E)=1.565 E(BOND)=669.599 E(ANGL)=157.291 | | E(DIHE)=570.328 E(IMPR)=6.302 E(VDW )=1848.301 E(ELEC)=-27510.401 | | E(HARM)=2.707 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=68.351 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-24188.263 grad(E)=2.180 E(BOND)=673.369 E(ANGL)=162.150 | | E(DIHE)=571.015 E(IMPR)=7.698 E(VDW )=1843.401 E(ELEC)=-27518.600 | | E(HARM)=3.704 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=66.118 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-24205.500 grad(E)=2.105 E(BOND)=678.101 E(ANGL)=173.453 | | E(DIHE)=572.599 E(IMPR)=12.700 E(VDW )=1827.653 E(ELEC)=-27545.256 | | E(HARM)=7.513 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=62.952 | | 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= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-24208.336 grad(E)=1.476 E(BOND)=671.860 E(ANGL)=169.059 | | E(DIHE)=572.140 E(IMPR)=11.171 E(VDW )=1831.646 E(ELEC)=-27538.041 | | E(HARM)=6.281 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=63.755 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24220.641 grad(E)=1.175 E(BOND)=671.228 E(ANGL)=168.085 | | E(DIHE)=572.171 E(IMPR)=12.613 E(VDW )=1828.228 E(ELEC)=-27545.539 | | E(HARM)=7.377 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=62.788 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24222.392 grad(E)=1.544 E(BOND)=673.746 E(ANGL)=168.504 | | E(DIHE)=572.201 E(IMPR)=13.462 E(VDW )=1826.512 E(ELEC)=-27549.567 | | E(HARM)=8.068 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=62.291 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24232.468 grad(E)=1.549 E(BOND)=675.283 E(ANGL)=167.365 | | E(DIHE)=572.706 E(IMPR)=15.926 E(VDW )=1824.418 E(ELEC)=-27561.799 | | E(HARM)=10.208 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=60.871 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24233.341 grad(E)=1.181 E(BOND)=672.883 E(ANGL)=166.922 | | E(DIHE)=572.588 E(IMPR)=15.349 E(VDW )=1824.810 E(ELEC)=-27559.102 | | E(HARM)=9.675 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=61.170 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24242.083 grad(E)=0.957 E(BOND)=671.191 E(ANGL)=167.031 | | E(DIHE)=572.626 E(IMPR)=16.440 E(VDW )=1824.654 E(ELEC)=-27568.221 | | E(HARM)=10.810 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=61.054 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-24243.568 grad(E)=1.330 E(BOND)=672.653 E(ANGL)=167.908 | | E(DIHE)=572.662 E(IMPR)=17.155 E(VDW )=1824.670 E(ELEC)=-27573.834 | | E(HARM)=11.604 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=61.014 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24252.287 grad(E)=1.282 E(BOND)=669.170 E(ANGL)=168.242 | | E(DIHE)=572.611 E(IMPR)=19.047 E(VDW )=1825.213 E(ELEC)=-27585.409 | | E(HARM)=14.050 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=61.600 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24252.481 grad(E)=1.109 E(BOND)=668.742 E(ANGL)=167.937 | | E(DIHE)=572.614 E(IMPR)=18.791 E(VDW )=1825.104 E(ELEC)=-27583.920 | | E(HARM)=13.702 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=61.516 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24260.555 grad(E)=0.898 E(BOND)=667.150 E(ANGL)=166.765 | | E(DIHE)=572.866 E(IMPR)=19.897 E(VDW )=1824.717 E(ELEC)=-27592.013 | | E(HARM)=15.439 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=61.787 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-24261.439 grad(E)=1.191 E(BOND)=668.165 E(ANGL)=166.823 | | E(DIHE)=572.988 E(IMPR)=20.437 E(VDW )=1824.631 E(ELEC)=-27595.728 | | E(HARM)=16.320 E(CDIH)=2.997 E(NCS )=0.000 E(NOE )=61.928 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24267.462 grad(E)=1.418 E(BOND)=670.417 E(ANGL)=168.333 | | E(DIHE)=573.486 E(IMPR)=22.115 E(VDW )=1822.296 E(ELEC)=-27607.979 | | E(HARM)=19.519 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=61.475 | | 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= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-24268.150 grad(E)=1.050 E(BOND)=668.405 E(ANGL)=167.574 | | E(DIHE)=573.359 E(IMPR)=21.687 E(VDW )=1822.814 E(ELEC)=-27604.990 | | E(HARM)=18.685 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=61.575 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-24275.317 grad(E)=0.817 E(BOND)=666.739 E(ANGL)=169.253 | | E(DIHE)=573.683 E(IMPR)=22.541 E(VDW )=1820.166 E(ELEC)=-27612.377 | | E(HARM)=20.737 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=61.373 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24276.532 grad(E)=1.134 E(BOND)=667.618 E(ANGL)=171.033 | | E(DIHE)=573.893 E(IMPR)=23.098 E(VDW )=1818.643 E(ELEC)=-27616.928 | | E(HARM)=22.116 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=61.274 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-24282.835 grad(E)=1.325 E(BOND)=668.166 E(ANGL)=175.141 | | E(DIHE)=574.923 E(IMPR)=24.373 E(VDW )=1814.000 E(ELEC)=-27628.737 | | E(HARM)=26.013 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=60.811 | | 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= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-24283.242 grad(E)=1.051 E(BOND)=666.914 E(ANGL)=174.027 | | E(DIHE)=574.712 E(IMPR)=24.107 E(VDW )=1814.870 E(ELEC)=-27626.396 | | E(HARM)=25.188 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=60.889 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24289.373 grad(E)=0.901 E(BOND)=665.885 E(ANGL)=175.550 | | E(DIHE)=575.400 E(IMPR)=25.032 E(VDW )=1811.567 E(ELEC)=-27633.388 | | E(HARM)=28.010 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=60.523 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24289.394 grad(E)=0.951 E(BOND)=666.052 E(ANGL)=175.715 | | E(DIHE)=575.443 E(IMPR)=25.092 E(VDW )=1811.375 E(ELEC)=-27633.816 | | E(HARM)=28.193 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=60.503 | | 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= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-24294.266 grad(E)=0.894 E(BOND)=665.114 E(ANGL)=178.342 | | E(DIHE)=576.034 E(IMPR)=26.009 E(VDW )=1809.007 E(ELEC)=-27642.126 | | E(HARM)=30.838 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=60.546 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24294.272 grad(E)=0.864 E(BOND)=665.034 E(ANGL)=178.219 | | E(DIHE)=576.013 E(IMPR)=25.976 E(VDW )=1809.083 E(ELEC)=-27641.844 | | E(HARM)=30.744 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=60.544 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24298.242 grad(E)=0.822 E(BOND)=664.170 E(ANGL)=179.674 | | E(DIHE)=576.534 E(IMPR)=26.637 E(VDW )=1807.971 E(ELEC)=-27648.127 | | E(HARM)=32.770 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=60.092 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24298.243 grad(E)=0.833 E(BOND)=664.195 E(ANGL)=179.707 | | E(DIHE)=576.542 E(IMPR)=26.648 E(VDW )=1807.956 E(ELEC)=-27648.221 | | E(HARM)=32.802 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=60.085 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24302.036 grad(E)=0.720 E(BOND)=664.208 E(ANGL)=179.974 | | E(DIHE)=576.866 E(IMPR)=27.094 E(VDW )=1807.279 E(ELEC)=-27653.641 | | E(HARM)=34.493 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=59.501 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-24302.053 grad(E)=0.762 E(BOND)=664.367 E(ANGL)=180.051 | | E(DIHE)=576.890 E(IMPR)=27.128 E(VDW )=1807.237 E(ELEC)=-27654.024 | | E(HARM)=34.620 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=59.462 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24305.103 grad(E)=0.804 E(BOND)=664.647 E(ANGL)=179.847 | | E(DIHE)=577.226 E(IMPR)=27.422 E(VDW )=1806.711 E(ELEC)=-27658.608 | | E(HARM)=35.993 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=59.319 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24305.109 grad(E)=0.771 E(BOND)=664.536 E(ANGL)=179.829 | | E(DIHE)=577.211 E(IMPR)=27.408 E(VDW )=1806.731 E(ELEC)=-27658.408 | | E(HARM)=35.930 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=59.325 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24308.559 grad(E)=0.631 E(BOND)=664.235 E(ANGL)=179.674 | | E(DIHE)=577.488 E(IMPR)=27.676 E(VDW )=1806.315 E(ELEC)=-27661.982 | | E(HARM)=37.136 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=58.846 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24308.623 grad(E)=0.711 E(BOND)=664.485 E(ANGL)=179.755 | | E(DIHE)=577.532 E(IMPR)=27.722 E(VDW )=1806.262 E(ELEC)=-27662.534 | | E(HARM)=37.335 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=58.776 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24311.564 grad(E)=0.761 E(BOND)=665.061 E(ANGL)=179.675 | | E(DIHE)=577.818 E(IMPR)=28.097 E(VDW )=1805.613 E(ELEC)=-27666.686 | | E(HARM)=38.521 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=58.266 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24311.564 grad(E)=0.755 E(BOND)=665.041 E(ANGL)=179.672 | | E(DIHE)=577.815 E(IMPR)=28.093 E(VDW )=1805.618 E(ELEC)=-27666.654 | | E(HARM)=38.511 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=58.270 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24314.547 grad(E)=0.669 E(BOND)=663.926 E(ANGL)=178.893 | | E(DIHE)=578.188 E(IMPR)=28.412 E(VDW )=1804.861 E(ELEC)=-27668.857 | | E(HARM)=39.606 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=58.178 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17670 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24354.153 grad(E)=0.745 E(BOND)=663.926 E(ANGL)=178.893 | | E(DIHE)=578.188 E(IMPR)=28.412 E(VDW )=1804.861 E(ELEC)=-27668.857 | | E(HARM)=0.000 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=58.178 | | 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= 2 ------ stepsize= 0.0010 ----------------------- | Etotal =-24352.455 grad(E)=1.754 E(BOND)=665.454 E(ANGL)=185.567 | | E(DIHE)=578.784 E(IMPR)=29.586 E(VDW )=1802.919 E(ELEC)=-27674.976 | | E(HARM)=0.081 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=58.411 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24356.220 grad(E)=0.659 E(BOND)=662.520 E(ANGL)=181.265 | | E(DIHE)=578.430 E(IMPR)=28.891 E(VDW )=1804.033 E(ELEC)=-27671.403 | | E(HARM)=0.014 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=58.271 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24358.543 grad(E)=0.471 E(BOND)=661.407 E(ANGL)=183.681 | | E(DIHE)=578.624 E(IMPR)=29.729 E(VDW )=1803.246 E(ELEC)=-27675.298 | | E(HARM)=0.056 E(CDIH)=1.868 E(NCS )=0.000 E(NOE )=58.144 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-24359.091 grad(E)=0.659 E(BOND)=661.225 E(ANGL)=185.898 | | E(DIHE)=578.778 E(IMPR)=30.394 E(VDW )=1802.662 E(ELEC)=-27678.323 | | E(HARM)=0.114 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=58.052 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24361.641 grad(E)=0.804 E(BOND)=661.040 E(ANGL)=190.508 | | E(DIHE)=579.252 E(IMPR)=32.359 E(VDW )=1800.570 E(ELEC)=-27685.281 | | E(HARM)=0.352 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=57.505 | | 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= 7 ------ stepsize= -0.0001 ----------------------- | Etotal =-24361.674 grad(E)=0.729 E(BOND)=660.891 E(ANGL)=189.983 | | E(DIHE)=579.204 E(IMPR)=32.158 E(VDW )=1800.770 E(ELEC)=-27684.586 | | E(HARM)=0.321 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=57.558 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24364.614 grad(E)=0.567 E(BOND)=660.058 E(ANGL)=194.128 | | E(DIHE)=579.765 E(IMPR)=34.113 E(VDW )=1797.965 E(ELEC)=-27690.965 | | E(HARM)=0.673 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=57.377 | | E(COUP)=0.000 E(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 =-24364.662 grad(E)=0.638 E(BOND)=660.119 E(ANGL)=194.825 | | E(DIHE)=579.848 E(IMPR)=34.407 E(VDW )=1797.570 E(ELEC)=-27691.900 | | E(HARM)=0.739 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=57.353 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-24367.168 grad(E)=0.594 E(BOND)=660.553 E(ANGL)=198.284 | | E(DIHE)=580.226 E(IMPR)=35.985 E(VDW )=1795.269 E(ELEC)=-27697.895 | | E(HARM)=1.183 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=57.183 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-24367.193 grad(E)=0.654 E(BOND)=660.761 E(ANGL)=198.709 | | E(DIHE)=580.268 E(IMPR)=36.162 E(VDW )=1795.024 E(ELEC)=-27698.557 | | E(HARM)=1.241 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=57.165 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24369.968 grad(E)=0.570 E(BOND)=661.629 E(ANGL)=200.717 | | E(DIHE)=580.792 E(IMPR)=37.809 E(VDW )=1793.274 E(ELEC)=-27704.344 | | E(HARM)=1.904 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=56.476 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-24369.994 grad(E)=0.627 E(BOND)=661.883 E(ANGL)=200.992 | | E(DIHE)=580.850 E(IMPR)=37.991 E(VDW )=1793.094 E(ELEC)=-27704.971 | | E(HARM)=1.988 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=56.403 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24372.638 grad(E)=0.668 E(BOND)=662.447 E(ANGL)=203.200 | | E(DIHE)=581.372 E(IMPR)=39.613 E(VDW )=1792.298 E(ELEC)=-27712.383 | | E(HARM)=2.889 E(CDIH)=1.912 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-24372.640 grad(E)=0.687 E(BOND)=662.509 E(ANGL)=203.282 | | E(DIHE)=581.388 E(IMPR)=39.661 E(VDW )=1792.278 E(ELEC)=-27712.600 | | E(HARM)=2.919 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=56.003 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-24375.603 grad(E)=0.571 E(BOND)=661.853 E(ANGL)=204.934 | | E(DIHE)=581.765 E(IMPR)=41.084 E(VDW )=1792.209 E(ELEC)=-27719.654 | | E(HARM)=4.063 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=56.053 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-24375.647 grad(E)=0.643 E(BOND)=661.960 E(ANGL)=205.255 | | E(DIHE)=581.818 E(IMPR)=41.284 E(VDW )=1792.215 E(ELEC)=-27720.627 | | E(HARM)=4.242 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=56.063 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24378.214 grad(E)=0.680 E(BOND)=662.043 E(ANGL)=205.266 | | E(DIHE)=582.254 E(IMPR)=42.370 E(VDW )=1792.353 E(ELEC)=-27726.282 | | E(HARM)=5.606 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=56.099 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-24378.216 grad(E)=0.662 E(BOND)=661.996 E(ANGL)=205.251 | | E(DIHE)=582.242 E(IMPR)=42.340 E(VDW )=1792.347 E(ELEC)=-27726.130 | | E(HARM)=5.566 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=56.098 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24380.898 grad(E)=0.605 E(BOND)=662.051 E(ANGL)=205.344 | | E(DIHE)=582.730 E(IMPR)=43.047 E(VDW )=1792.117 E(ELEC)=-27731.404 | | E(HARM)=7.061 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=56.244 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24380.904 grad(E)=0.634 E(BOND)=662.130 E(ANGL)=205.375 | | E(DIHE)=582.754 E(IMPR)=43.083 E(VDW )=1792.109 E(ELEC)=-27731.664 | | E(HARM)=7.141 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=56.252 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24384.049 grad(E)=0.587 E(BOND)=661.065 E(ANGL)=205.628 | | E(DIHE)=583.226 E(IMPR)=43.500 E(VDW )=1791.267 E(ELEC)=-27735.993 | | E(HARM)=8.765 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=56.538 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24384.300 grad(E)=0.770 E(BOND)=661.242 E(ANGL)=205.912 | | E(DIHE)=583.406 E(IMPR)=43.668 E(VDW )=1790.986 E(ELEC)=-27737.623 | | E(HARM)=9.435 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=56.653 | | 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 794128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-24387.844 grad(E)=0.637 E(BOND)=661.356 E(ANGL)=207.253 | | E(DIHE)=584.172 E(IMPR)=44.108 E(VDW )=1789.598 E(ELEC)=-27744.908 | | E(HARM)=12.037 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=56.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-24387.851 grad(E)=0.666 E(BOND)=661.450 E(ANGL)=207.351 | | E(DIHE)=584.208 E(IMPR)=44.131 E(VDW )=1789.539 E(ELEC)=-27745.249 | | E(HARM)=12.169 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=56.564 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24389.863 grad(E)=0.754 E(BOND)=661.883 E(ANGL)=208.413 | | E(DIHE)=585.007 E(IMPR)=44.478 E(VDW )=1787.914 E(ELEC)=-27750.278 | | E(HARM)=14.395 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=56.411 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24389.986 grad(E)=0.595 E(BOND)=661.472 E(ANGL)=208.117 | | E(DIHE)=584.851 E(IMPR)=44.406 E(VDW )=1788.216 E(ELEC)=-27749.300 | | E(HARM)=13.941 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=56.437 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-24392.036 grad(E)=0.397 E(BOND)=661.005 E(ANGL)=209.122 | | E(DIHE)=585.257 E(IMPR)=44.631 E(VDW )=1786.878 E(ELEC)=-27752.218 | | E(HARM)=15.344 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=56.370 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24392.125 grad(E)=0.474 E(BOND)=661.132 E(ANGL)=209.484 | | E(DIHE)=585.362 E(IMPR)=44.694 E(VDW )=1786.550 E(ELEC)=-27752.967 | | E(HARM)=15.722 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=56.356 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24393.343 grad(E)=0.523 E(BOND)=660.700 E(ANGL)=210.957 | | E(DIHE)=585.718 E(IMPR)=44.946 E(VDW )=1785.132 E(ELEC)=-27755.463 | | E(HARM)=16.781 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=56.223 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24393.357 grad(E)=0.472 E(BOND)=660.658 E(ANGL)=210.791 | | E(DIHE)=585.683 E(IMPR)=44.921 E(VDW )=1785.264 E(ELEC)=-27755.225 | | E(HARM)=16.676 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=56.235 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24394.682 grad(E)=0.391 E(BOND)=660.230 E(ANGL)=212.112 | | E(DIHE)=586.005 E(IMPR)=45.158 E(VDW )=1783.841 E(ELEC)=-27757.254 | | E(HARM)=17.520 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=56.060 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24394.694 grad(E)=0.429 E(BOND)=660.260 E(ANGL)=212.284 | | E(DIHE)=586.040 E(IMPR)=45.185 E(VDW )=1783.694 E(ELEC)=-27757.469 | | E(HARM)=17.613 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=56.043 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24395.816 grad(E)=0.452 E(BOND)=659.793 E(ANGL)=213.484 | | E(DIHE)=586.226 E(IMPR)=45.419 E(VDW )=1782.614 E(ELEC)=-27759.413 | | E(HARM)=18.273 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=56.016 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24395.816 grad(E)=0.458 E(BOND)=659.796 E(ANGL)=213.503 | | E(DIHE)=586.229 E(IMPR)=45.422 E(VDW )=1782.601 E(ELEC)=-27759.438 | | E(HARM)=18.282 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=56.016 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24397.060 grad(E)=0.378 E(BOND)=659.527 E(ANGL)=213.878 | | E(DIHE)=586.478 E(IMPR)=45.687 E(VDW )=1781.872 E(ELEC)=-27760.902 | | E(HARM)=18.829 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=55.936 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24397.074 grad(E)=0.417 E(BOND)=659.567 E(ANGL)=213.954 | | E(DIHE)=586.507 E(IMPR)=45.720 E(VDW )=1781.793 E(ELEC)=-27761.071 | | E(HARM)=18.896 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=55.928 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24398.059 grad(E)=0.424 E(BOND)=660.606 E(ANGL)=212.623 | | E(DIHE)=586.690 E(IMPR)=46.072 E(VDW )=1781.411 E(ELEC)=-27762.257 | | E(HARM)=19.308 E(CDIH)=1.685 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24398.061 grad(E)=0.405 E(BOND)=660.530 E(ANGL)=212.673 | | E(DIHE)=586.682 E(IMPR)=46.056 E(VDW )=1781.426 E(ELEC)=-27762.203 | | E(HARM)=19.288 E(CDIH)=1.679 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-24398.959 grad(E)=0.386 E(BOND)=661.558 E(ANGL)=211.095 | | E(DIHE)=586.798 E(IMPR)=46.327 E(VDW )=1781.229 E(ELEC)=-27763.178 | | E(HARM)=19.560 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=55.790 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5890 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5890 atoms have been selected out of 5890 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68272 -24.35927 -39.35257 velocity [A/ps] : -0.00721 0.00278 0.03594 ang. mom. [amu A/ps] : 161358.39876 25403.35042 -87020.49762 kin. ener. [Kcal/mol] : 0.47563 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68272 -24.35927 -39.35257 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)=-22688.421 E(kin)=1730.099 temperature=98.543 | | Etotal =-24418.520 grad(E)=0.425 E(BOND)=661.558 E(ANGL)=211.095 | | E(DIHE)=586.798 E(IMPR)=46.327 E(VDW )=1781.229 E(ELEC)=-27763.178 | | E(HARM)=0.000 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=55.790 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 794160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20603.657 E(kin)=1425.071 temperature=81.169 | | Etotal =-22028.728 grad(E)=16.783 E(BOND)=1315.585 E(ANGL)=657.549 | | E(DIHE)=604.780 E(IMPR)=74.789 E(VDW )=1765.771 E(ELEC)=-26948.857 | | E(HARM)=436.727 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=60.683 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-21465.792 E(kin)=1414.744 temperature=80.581 | | Etotal =-22880.536 grad(E)=13.098 E(BOND)=1020.581 E(ANGL)=508.075 | | E(DIHE)=594.488 E(IMPR)=61.089 E(VDW )=1831.483 E(ELEC)=-27316.629 | | E(HARM)=355.098 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=60.780 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=664.042 E(kin)=182.080 temperature=10.371 | | Etotal =575.666 grad(E)=2.497 E(BOND)=110.342 E(ANGL)=104.059 | | E(DIHE)=5.918 E(IMPR)=9.361 E(VDW )=52.274 E(ELEC)=301.405 | | E(HARM)=146.130 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=1.764 | | 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 794150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20907.023 E(kin)=1785.306 temperature=101.687 | | Etotal =-22692.329 grad(E)=15.386 E(BOND)=1010.817 E(ANGL)=617.555 | | E(DIHE)=624.645 E(IMPR)=66.028 E(VDW )=1895.651 E(ELEC)=-27361.859 | | E(HARM)=389.639 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=60.636 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20680.625 E(kin)=1819.432 temperature=103.631 | | Etotal =-22500.057 grad(E)=14.916 E(BOND)=1094.789 E(ANGL)=588.484 | | E(DIHE)=617.782 E(IMPR)=76.004 E(VDW )=1814.872 E(ELEC)=-27176.034 | | E(HARM)=418.693 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=60.089 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.947 E(kin)=154.922 temperature=8.824 | | Etotal =220.022 grad(E)=1.777 E(BOND)=104.833 E(ANGL)=77.139 | | E(DIHE)=6.704 E(IMPR)=5.105 E(VDW )=40.708 E(ELEC)=140.462 | | E(HARM)=29.858 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=2.644 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21073.208 E(kin)=1617.088 temperature=92.106 | | Etotal =-22690.296 grad(E)=14.007 E(BOND)=1057.685 E(ANGL)=548.280 | | E(DIHE)=606.135 E(IMPR)=68.547 E(VDW )=1823.178 E(ELEC)=-27246.332 | | E(HARM)=386.896 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=60.435 | | 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 100 steps ----------------------- | E(kin)+E(total)=620.801 E(kin)=263.666 temperature=15.018 | | Etotal =475.491 grad(E)=2.350 E(BOND)=113.839 E(ANGL)=100.029 | | E(DIHE)=13.253 E(IMPR)=10.605 E(VDW )=47.579 E(ELEC)=245.416 | | E(HARM)=110.154 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=2.274 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 794591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20792.864 E(kin)=1772.076 temperature=100.934 | | Etotal =-22564.940 grad(E)=14.388 E(BOND)=1093.054 E(ANGL)=563.866 | | E(DIHE)=626.764 E(IMPR)=68.558 E(VDW )=1857.457 E(ELEC)=-27249.388 | | E(HARM)=412.378 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=56.967 | | 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)=-20837.554 E(kin)=1736.573 temperature=98.911 | | Etotal =-22574.127 grad(E)=14.596 E(BOND)=1089.950 E(ANGL)=570.743 | | E(DIHE)=627.137 E(IMPR)=61.639 E(VDW )=1871.866 E(ELEC)=-27266.620 | | E(HARM)=406.985 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=59.188 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.042 E(kin)=109.070 temperature=6.212 | | Etotal =108.273 grad(E)=1.282 E(BOND)=80.173 E(ANGL)=44.505 | | E(DIHE)=1.129 E(IMPR)=2.552 E(VDW )=11.208 E(ELEC)=34.652 | | E(HARM)=9.145 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=1.269 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20994.657 E(kin)=1656.916 temperature=94.374 | | Etotal =-22651.573 grad(E)=14.204 E(BOND)=1068.440 E(ANGL)=555.767 | | E(DIHE)=613.135 E(IMPR)=66.244 E(VDW )=1839.407 E(ELEC)=-27253.094 | | E(HARM)=393.592 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=60.019 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=519.535 E(kin)=231.267 temperature=13.172 | | Etotal =397.032 grad(E)=2.075 E(BOND)=104.945 E(ANGL)=86.272 | | E(DIHE)=14.681 E(IMPR)=9.367 E(VDW )=45.583 E(ELEC)=201.605 | | E(HARM)=90.591 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=2.081 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 794163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20880.801 E(kin)=1724.597 temperature=98.229 | | Etotal =-22605.398 grad(E)=14.643 E(BOND)=1052.660 E(ANGL)=582.036 | | E(DIHE)=612.257 E(IMPR)=70.440 E(VDW )=1825.153 E(ELEC)=-27212.392 | | E(HARM)=397.438 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=61.164 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20840.793 E(kin)=1771.069 temperature=100.876 | | Etotal =-22611.862 grad(E)=14.586 E(BOND)=1065.512 E(ANGL)=572.582 | | E(DIHE)=619.906 E(IMPR)=69.727 E(VDW )=1824.968 E(ELEC)=-27228.478 | | E(HARM)=397.622 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=61.382 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.039 E(kin)=72.261 temperature=4.116 | | Etotal =68.586 grad(E)=0.643 E(BOND)=65.779 E(ANGL)=22.772 | | E(DIHE)=4.318 E(IMPR)=1.093 E(VDW )=10.039 E(ELEC)=30.315 | | E(HARM)=6.417 E(CDIH)=0.993 E(NCS )=0.000 E(NOE )=1.987 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20956.191 E(kin)=1685.455 temperature=96.000 | | Etotal =-22641.645 grad(E)=14.299 E(BOND)=1067.708 E(ANGL)=559.971 | | E(DIHE)=614.828 E(IMPR)=67.115 E(VDW )=1835.797 E(ELEC)=-27246.940 | | E(HARM)=394.600 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=60.360 | | 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)=454.983 E(kin)=209.433 temperature=11.929 | | Etotal =345.973 grad(E)=1.833 E(BOND)=96.662 E(ANGL)=75.927 | | E(DIHE)=13.225 E(IMPR)=8.269 E(VDW )=40.282 E(ELEC)=175.576 | | E(HARM)=78.539 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=2.141 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68286 -24.35923 -39.35353 velocity [A/ps] : 0.01343 -0.00451 -0.00097 ang. mom. [amu A/ps] : 2460.03064 61637.22650 -75282.03109 kin. ener. [Kcal/mol] : 0.07094 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: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68286 -24.35923 -39.35353 velocity [A/ps] : -0.01785 -0.01235 -0.01220 ang. mom. [amu A/ps] : -21878.05393 205730.62322-160167.06659 kin. ener. [Kcal/mol] : 0.21820 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68286 -24.35923 -39.35353 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)=-19442.689 E(kin)=3560.147 temperature=202.778 | | Etotal =-23002.836 grad(E)=14.281 E(BOND)=1052.660 E(ANGL)=582.036 | | E(DIHE)=612.257 E(IMPR)=70.440 E(VDW )=1825.153 E(ELEC)=-27212.392 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=61.164 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 794082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16931.892 E(kin)=3258.536 temperature=185.599 | | Etotal =-20190.428 grad(E)=22.814 E(BOND)=1820.315 E(ANGL)=1047.080 | | E(DIHE)=633.297 E(IMPR)=85.800 E(VDW )=1756.299 E(ELEC)=-26437.565 | | E(HARM)=827.044 E(CDIH)=10.024 E(NCS )=0.000 E(NOE )=67.279 | | 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)=-17965.245 E(kin)=3096.337 temperature=176.361 | | Etotal =-21061.582 grad(E)=20.317 E(BOND)=1508.096 E(ANGL)=909.237 | | E(DIHE)=623.316 E(IMPR)=76.650 E(VDW )=1847.619 E(ELEC)=-26804.538 | | E(HARM)=702.418 E(CDIH)=7.401 E(NCS )=0.000 E(NOE )=68.217 | | 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)=823.672 E(kin)=211.593 temperature=12.052 | | Etotal =709.003 grad(E)=1.713 E(BOND)=125.451 E(ANGL)=110.663 | | E(DIHE)=5.758 E(IMPR)=5.952 E(VDW )=70.097 E(ELEC)=304.914 | | E(HARM)=280.242 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=2.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17245.459 E(kin)=3563.230 temperature=202.954 | | Etotal =-20808.689 grad(E)=22.082 E(BOND)=1597.972 E(ANGL)=1027.371 | | E(DIHE)=631.394 E(IMPR)=84.064 E(VDW )=1961.149 E(ELEC)=-26950.251 | | E(HARM)=767.664 E(CDIH)=8.097 E(NCS )=0.000 E(NOE )=63.852 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17003.153 E(kin)=3572.709 temperature=203.494 | | Etotal =-20575.861 grad(E)=21.871 E(BOND)=1638.114 E(ANGL)=1010.893 | | E(DIHE)=634.098 E(IMPR)=88.390 E(VDW )=1871.524 E(ELEC)=-26666.725 | | E(HARM)=776.089 E(CDIH)=7.818 E(NCS )=0.000 E(NOE )=63.937 | | 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 50 steps ----------------------- | E(kin)+E(total)=132.338 E(kin)=122.068 temperature=6.953 | | Etotal =197.437 grad(E)=0.954 E(BOND)=103.102 E(ANGL)=63.802 | | E(DIHE)=2.092 E(IMPR)=2.865 E(VDW )=51.275 E(ELEC)=182.086 | | E(HARM)=15.487 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=5.574 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17484.199 E(kin)=3334.523 temperature=189.927 | | Etotal =-20818.722 grad(E)=21.094 E(BOND)=1573.105 E(ANGL)=960.065 | | E(DIHE)=628.707 E(IMPR)=82.520 E(VDW )=1859.572 E(ELEC)=-26735.632 | | E(HARM)=739.253 E(CDIH)=7.609 E(NCS )=0.000 E(NOE )=66.077 | | 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 100 steps ----------------------- | E(kin)+E(total)=761.170 E(kin)=294.225 temperature=16.758 | | Etotal =574.295 grad(E)=1.589 E(BOND)=131.947 E(ANGL)=103.643 | | E(DIHE)=6.916 E(IMPR)=7.502 E(VDW )=62.564 E(ELEC)=260.408 | | E(HARM)=201.853 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=4.749 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17126.002 E(kin)=3373.952 temperature=192.173 | | Etotal =-20499.954 grad(E)=22.226 E(BOND)=1639.808 E(ANGL)=1032.061 | | E(DIHE)=626.290 E(IMPR)=79.673 E(VDW )=1829.808 E(ELEC)=-26563.352 | | E(HARM)=779.053 E(CDIH)=8.705 E(NCS )=0.000 E(NOE )=68.001 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17216.615 E(kin)=3485.590 temperature=198.532 | | Etotal =-20702.205 grad(E)=21.587 E(BOND)=1615.915 E(ANGL)=986.696 | | E(DIHE)=629.938 E(IMPR)=81.097 E(VDW )=1871.326 E(ELEC)=-26735.128 | | E(HARM)=774.109 E(CDIH)=8.579 E(NCS )=0.000 E(NOE )=65.262 | | 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 50 steps ----------------------- | E(kin)+E(total)=39.579 E(kin)=95.135 temperature=5.419 | | Etotal =107.465 grad(E)=0.848 E(BOND)=89.746 E(ANGL)=48.027 | | E(DIHE)=2.329 E(IMPR)=3.310 E(VDW )=40.472 E(ELEC)=90.196 | | E(HARM)=9.252 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=2.790 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17395.004 E(kin)=3384.879 temperature=192.796 | | Etotal =-20779.883 grad(E)=21.258 E(BOND)=1587.375 E(ANGL)=968.942 | | E(DIHE)=629.118 E(IMPR)=82.046 E(VDW )=1863.490 E(ELEC)=-26735.464 | | E(HARM)=750.872 E(CDIH)=7.933 E(NCS )=0.000 E(NOE )=65.805 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=634.576 E(kin)=256.516 temperature=14.611 | | Etotal =476.175 grad(E)=1.406 E(BOND)=121.239 E(ANGL)=89.932 | | E(DIHE)=5.833 E(IMPR)=6.451 E(VDW )=56.446 E(ELEC)=218.906 | | E(HARM)=165.715 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=4.216 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 794152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17257.857 E(kin)=3737.356 temperature=212.872 | | Etotal =-20995.213 grad(E)=20.165 E(BOND)=1461.182 E(ANGL)=916.916 | | E(DIHE)=621.223 E(IMPR)=78.893 E(VDW )=1874.195 E(ELEC)=-26747.311 | | E(HARM)=717.105 E(CDIH)=10.956 E(NCS )=0.000 E(NOE )=71.630 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17136.474 E(kin)=3542.324 temperature=201.763 | | Etotal =-20678.798 grad(E)=21.649 E(BOND)=1604.595 E(ANGL)=985.632 | | E(DIHE)=623.735 E(IMPR)=81.041 E(VDW )=1874.920 E(ELEC)=-26701.293 | | E(HARM)=777.220 E(CDIH)=8.771 E(NCS )=0.000 E(NOE )=66.581 | | 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 50 steps ----------------------- | E(kin)+E(total)=45.453 E(kin)=80.929 temperature=4.610 | | Etotal =105.482 grad(E)=0.699 E(BOND)=94.031 E(ANGL)=42.687 | | E(DIHE)=1.301 E(IMPR)=2.074 E(VDW )=20.897 E(ELEC)=97.587 | | E(HARM)=18.323 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=5.169 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17330.372 E(kin)=3424.240 temperature=195.037 | | Etotal =-20754.612 grad(E)=21.356 E(BOND)=1591.680 E(ANGL)=973.115 | | E(DIHE)=627.772 E(IMPR)=81.795 E(VDW )=1866.347 E(ELEC)=-26726.921 | | E(HARM)=757.459 E(CDIH)=8.142 E(NCS )=0.000 E(NOE )=65.999 | | 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)=561.305 E(kin)=235.873 temperature=13.435 | | Etotal =418.037 grad(E)=1.278 E(BOND)=115.283 E(ANGL)=81.078 | | E(DIHE)=5.601 E(IMPR)=5.699 E(VDW )=50.233 E(ELEC)=196.315 | | E(HARM)=144.258 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=4.486 | | E(COUP)=0.000 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] : 10.68253 -24.35947 -39.35391 velocity [A/ps] : -0.01536 -0.00432 0.00221 ang. mom. [amu A/ps] : 153973.51195 -46362.40547 67492.58005 kin. ener. [Kcal/mol] : 0.09130 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: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68253 -24.35947 -39.35391 velocity [A/ps] : 0.00519 -0.04305 -0.04420 ang. mom. [amu A/ps] : -57469.03319 174.70248 -12139.95969 kin. ener. [Kcal/mol] : 1.34922 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68253 -24.35947 -39.35391 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)=-16485.203 E(kin)=5227.115 temperature=297.725 | | Etotal =-21712.318 grad(E)=19.739 E(BOND)=1461.182 E(ANGL)=916.916 | | E(DIHE)=621.223 E(IMPR)=78.893 E(VDW )=1874.195 E(ELEC)=-26747.311 | | E(HARM)=0.000 E(CDIH)=10.956 E(NCS )=0.000 E(NOE )=71.630 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13180.164 E(kin)=4993.134 temperature=284.398 | | Etotal =-18173.298 grad(E)=27.847 E(BOND)=2340.324 E(ANGL)=1497.285 | | E(DIHE)=633.213 E(IMPR)=92.415 E(VDW )=1772.130 E(ELEC)=-25840.468 | | E(HARM)=1250.499 E(CDIH)=11.031 E(NCS )=0.000 E(NOE )=70.272 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14557.435 E(kin)=4722.871 temperature=269.005 | | Etotal =-19280.306 grad(E)=25.421 E(BOND)=1992.673 E(ANGL)=1295.562 | | E(DIHE)=628.120 E(IMPR)=85.489 E(VDW )=1850.381 E(ELEC)=-26234.299 | | E(HARM)=1023.449 E(CDIH)=8.762 E(NCS )=0.000 E(NOE )=69.557 | | 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 50 steps ----------------------- | E(kin)+E(total)=1085.875 E(kin)=263.947 temperature=15.034 | | Etotal =943.620 grad(E)=1.789 E(BOND)=165.998 E(ANGL)=138.350 | | E(DIHE)=5.216 E(IMPR)=7.003 E(VDW )=83.466 E(ELEC)=364.499 | | E(HARM)=414.497 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=4.430 | | 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 792855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13479.680 E(kin)=5366.245 temperature=305.650 | | Etotal =-18845.926 grad(E)=27.394 E(BOND)=2196.782 E(ANGL)=1481.437 | | E(DIHE)=638.518 E(IMPR)=92.871 E(VDW )=2008.934 E(ELEC)=-26455.162 | | E(HARM)=1117.559 E(CDIH)=6.231 E(NCS )=0.000 E(NOE )=66.905 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13212.642 E(kin)=5327.100 temperature=303.420 | | Etotal =-18539.742 grad(E)=27.236 E(BOND)=2188.870 E(ANGL)=1433.553 | | E(DIHE)=637.998 E(IMPR)=96.872 E(VDW )=1883.090 E(ELEC)=-26019.327 | | E(HARM)=1155.522 E(CDIH)=11.078 E(NCS )=0.000 E(NOE )=72.602 | | 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 50 steps ----------------------- | E(kin)+E(total)=144.251 E(kin)=134.349 temperature=7.652 | | Etotal =220.902 grad(E)=0.897 E(BOND)=120.684 E(ANGL)=75.962 | | E(DIHE)=3.396 E(IMPR)=4.375 E(VDW )=64.546 E(ELEC)=204.748 | | E(HARM)=47.277 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=6.217 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13885.038 E(kin)=5024.986 temperature=286.213 | | Etotal =-18910.024 grad(E)=26.329 E(BOND)=2090.771 E(ANGL)=1364.557 | | E(DIHE)=633.059 E(IMPR)=91.181 E(VDW )=1866.736 E(ELEC)=-26126.813 | | E(HARM)=1089.485 E(CDIH)=9.920 E(NCS )=0.000 E(NOE )=71.080 | | 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 100 steps ----------------------- | E(kin)+E(total)=1025.711 E(kin)=367.603 temperature=20.938 | | Etotal =778.920 grad(E)=1.681 E(BOND)=175.166 E(ANGL)=131.209 | | E(DIHE)=6.615 E(IMPR)=8.154 E(VDW )=76.379 E(ELEC)=314.553 | | E(HARM)=302.295 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=5.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13325.996 E(kin)=5191.844 temperature=295.716 | | Etotal =-18517.840 grad(E)=27.116 E(BOND)=2202.813 E(ANGL)=1445.680 | | E(DIHE)=644.215 E(IMPR)=85.919 E(VDW )=1932.359 E(ELEC)=-26078.648 | | E(HARM)=1173.036 E(CDIH)=13.274 E(NCS )=0.000 E(NOE )=63.513 | | 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)=-13484.049 E(kin)=5236.304 temperature=298.249 | | Etotal =-18720.352 grad(E)=26.844 E(BOND)=2150.925 E(ANGL)=1411.253 | | E(DIHE)=644.982 E(IMPR)=90.308 E(VDW )=1935.398 E(ELEC)=-26185.284 | | E(HARM)=1152.484 E(CDIH)=9.707 E(NCS )=0.000 E(NOE )=69.875 | | 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)=89.006 E(kin)=113.470 temperature=6.463 | | Etotal =156.129 grad(E)=0.847 E(BOND)=101.164 E(ANGL)=61.711 | | E(DIHE)=2.919 E(IMPR)=1.730 E(VDW )=39.339 E(ELEC)=109.325 | | E(HARM)=32.638 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=6.003 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13751.375 E(kin)=5095.425 temperature=290.225 | | Etotal =-18846.800 grad(E)=26.500 E(BOND)=2110.823 E(ANGL)=1380.123 | | E(DIHE)=637.033 E(IMPR)=90.890 E(VDW )=1889.623 E(ELEC)=-26146.303 | | E(HARM)=1110.485 E(CDIH)=9.849 E(NCS )=0.000 E(NOE )=70.678 | | 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)=860.094 E(kin)=322.960 temperature=18.395 | | Etotal =648.535 grad(E)=1.477 E(BOND)=157.070 E(ANGL)=115.027 | | E(DIHE)=7.975 E(IMPR)=6.745 E(VDW )=73.843 E(ELEC)=265.906 | | E(HARM)=249.316 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=5.771 | | 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 794375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13536.742 E(kin)=5555.103 temperature=316.407 | | Etotal =-19091.845 grad(E)=25.527 E(BOND)=1961.662 E(ANGL)=1315.325 | | E(DIHE)=636.694 E(IMPR)=94.090 E(VDW )=1920.582 E(ELEC)=-26149.432 | | E(HARM)=1053.512 E(CDIH)=7.626 E(NCS )=0.000 E(NOE )=68.094 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13375.250 E(kin)=5311.114 temperature=302.510 | | Etotal =-18686.364 grad(E)=26.933 E(BOND)=2145.061 E(ANGL)=1413.384 | | E(DIHE)=645.533 E(IMPR)=92.726 E(VDW )=1924.202 E(ELEC)=-26114.092 | | E(HARM)=1120.565 E(CDIH)=11.220 E(NCS )=0.000 E(NOE )=75.037 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.782 E(kin)=92.846 temperature=5.288 | | Etotal =129.460 grad(E)=0.726 E(BOND)=109.915 E(ANGL)=48.623 | | E(DIHE)=3.417 E(IMPR)=2.509 E(VDW )=14.410 E(ELEC)=85.596 | | E(HARM)=28.587 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=7.902 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13657.344 E(kin)=5149.347 temperature=293.296 | | Etotal =-18806.691 grad(E)=26.609 E(BOND)=2119.382 E(ANGL)=1388.438 | | E(DIHE)=639.158 E(IMPR)=91.349 E(VDW )=1898.268 E(ELEC)=-26138.251 | | E(HARM)=1113.005 E(CDIH)=10.192 E(NCS )=0.000 E(NOE )=71.768 | | 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 200 steps ----------------------- | E(kin)+E(total)=763.027 E(kin)=298.505 temperature=17.002 | | Etotal =569.618 grad(E)=1.343 E(BOND)=147.456 E(ANGL)=103.547 | | E(DIHE)=8.010 E(IMPR)=6.027 E(VDW )=66.073 E(ELEC)=234.640 | | E(HARM)=216.431 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=6.645 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.67915 -24.35665 -39.35555 velocity [A/ps] : -0.00129 -0.00697 -0.00099 ang. mom. [amu A/ps] : -81777.93550 -30661.70584 98062.32108 kin. ener. [Kcal/mol] : 0.01803 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: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.67915 -24.35665 -39.35555 velocity [A/ps] : -0.01307 0.02151 0.03214 ang. mom. [amu A/ps] :-122041.26897-156870.76417 21210.47642 kin. ener. [Kcal/mol] : 0.58663 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.67915 -24.35665 -39.35555 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)=-13052.883 E(kin)=7092.474 temperature=403.972 | | Etotal =-20145.358 grad(E)=24.965 E(BOND)=1961.662 E(ANGL)=1315.325 | | E(DIHE)=636.694 E(IMPR)=94.090 E(VDW )=1920.582 E(ELEC)=-26149.432 | | E(HARM)=0.000 E(CDIH)=7.626 E(NCS )=0.000 E(NOE )=68.094 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9320.142 E(kin)=6787.144 temperature=386.581 | | Etotal =-16107.287 grad(E)=32.002 E(BOND)=2843.046 E(ANGL)=1929.083 | | E(DIHE)=654.016 E(IMPR)=114.641 E(VDW )=1717.736 E(ELEC)=-25099.192 | | E(HARM)=1657.960 E(CDIH)=12.264 E(NCS )=0.000 E(NOE )=63.159 | | 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)=-10972.857 E(kin)=6405.427 temperature=364.840 | | Etotal =-17378.284 grad(E)=29.803 E(BOND)=2492.695 E(ANGL)=1732.405 | | E(DIHE)=645.783 E(IMPR)=108.149 E(VDW )=1886.719 E(ELEC)=-25668.449 | | E(HARM)=1332.776 E(CDIH)=13.009 E(NCS )=0.000 E(NOE )=78.629 | | 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)=1242.070 E(kin)=280.666 temperature=15.986 | | Etotal =1127.139 grad(E)=1.667 E(BOND)=185.142 E(ANGL)=166.358 | | E(DIHE)=4.274 E(IMPR)=7.509 E(VDW )=135.848 E(ELEC)=427.711 | | E(HARM)=556.677 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=10.303 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 792210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9755.396 E(kin)=7093.464 temperature=404.029 | | Etotal =-16848.860 grad(E)=32.046 E(BOND)=2811.109 E(ANGL)=1911.039 | | E(DIHE)=651.792 E(IMPR)=102.002 E(VDW )=1945.270 E(ELEC)=-25807.948 | | E(HARM)=1440.704 E(CDIH)=14.079 E(NCS )=0.000 E(NOE )=83.092 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9388.148 E(kin)=7105.241 temperature=404.699 | | Etotal =-16493.388 grad(E)=31.655 E(BOND)=2730.873 E(ANGL)=1871.542 | | E(DIHE)=655.335 E(IMPR)=110.317 E(VDW )=1838.865 E(ELEC)=-25312.190 | | E(HARM)=1518.739 E(CDIH)=13.621 E(NCS )=0.000 E(NOE )=79.510 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=177.119 E(kin)=147.394 temperature=8.395 | | Etotal =269.073 grad(E)=0.843 E(BOND)=146.099 E(ANGL)=83.001 | | E(DIHE)=1.669 E(IMPR)=4.422 E(VDW )=71.831 E(ELEC)=227.833 | | E(HARM)=66.833 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=9.793 | | E(COUP)=0.000 E(CARB)=0.000 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)=-10180.502 E(kin)=6755.334 temperature=384.770 | | Etotal =-16935.836 grad(E)=30.729 E(BOND)=2611.784 E(ANGL)=1801.974 | | E(DIHE)=650.559 E(IMPR)=109.233 E(VDW )=1862.792 E(ELEC)=-25490.319 | | E(HARM)=1425.758 E(CDIH)=13.315 E(NCS )=0.000 E(NOE )=79.069 | | 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 100 steps ----------------------- | E(kin)+E(total)=1189.488 E(kin)=415.553 temperature=23.669 | | Etotal =931.226 grad(E)=1.613 E(BOND)=204.923 E(ANGL)=148.734 | | E(DIHE)=5.774 E(IMPR)=6.256 E(VDW )=111.264 E(ELEC)=386.203 | | E(HARM)=407.214 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=10.061 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9607.861 E(kin)=6988.137 temperature=398.029 | | Etotal =-16595.998 grad(E)=31.649 E(BOND)=2713.910 E(ANGL)=1862.028 | | E(DIHE)=653.985 E(IMPR)=102.353 E(VDW )=1929.845 E(ELEC)=-25497.166 | | E(HARM)=1558.957 E(CDIH)=14.305 E(NCS )=0.000 E(NOE )=65.784 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9754.905 E(kin)=6994.213 temperature=398.376 | | Etotal =-16749.118 grad(E)=31.220 E(BOND)=2693.348 E(ANGL)=1829.401 | | E(DIHE)=656.302 E(IMPR)=111.087 E(VDW )=1958.316 E(ELEC)=-25591.988 | | E(HARM)=1504.931 E(CDIH)=13.320 E(NCS )=0.000 E(NOE )=76.165 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.141 E(kin)=120.386 temperature=6.857 | | Etotal =158.025 grad(E)=0.852 E(BOND)=117.533 E(ANGL)=72.120 | | E(DIHE)=4.206 E(IMPR)=4.763 E(VDW )=25.817 E(ELEC)=85.745 | | E(HARM)=38.551 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=4.889 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10038.636 E(kin)=6834.960 temperature=389.305 | | Etotal =-16873.597 grad(E)=30.893 E(BOND)=2638.972 E(ANGL)=1811.116 | | E(DIHE)=652.473 E(IMPR)=109.851 E(VDW )=1894.633 E(ELEC)=-25524.209 | | E(HARM)=1452.149 E(CDIH)=13.317 E(NCS )=0.000 E(NOE )=78.101 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=993.053 E(kin)=364.190 temperature=20.743 | | Etotal =770.839 grad(E)=1.425 E(BOND)=184.604 E(ANGL)=129.030 | | E(DIHE)=5.954 E(IMPR)=5.867 E(VDW )=102.484 E(ELEC)=322.773 | | E(HARM)=335.317 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=8.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9793.031 E(kin)=7341.263 temperature=418.143 | | Etotal =-17134.294 grad(E)=29.728 E(BOND)=2460.250 E(ANGL)=1679.170 | | E(DIHE)=650.417 E(IMPR)=111.280 E(VDW )=1887.053 E(ELEC)=-25426.768 | | E(HARM)=1408.867 E(CDIH)=16.043 E(NCS )=0.000 E(NOE )=79.394 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9630.782 E(kin)=7060.629 temperature=402.159 | | Etotal =-16691.411 grad(E)=31.295 E(BOND)=2683.021 E(ANGL)=1843.436 | | E(DIHE)=655.264 E(IMPR)=107.312 E(VDW )=1924.615 E(ELEC)=-25506.804 | | E(HARM)=1510.609 E(CDIH)=11.621 E(NCS )=0.000 E(NOE )=79.515 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.926 E(kin)=110.631 temperature=6.301 | | Etotal =145.874 grad(E)=0.798 E(BOND)=125.099 E(ANGL)=77.309 | | E(DIHE)=3.102 E(IMPR)=5.165 E(VDW )=24.260 E(ELEC)=88.792 | | E(HARM)=49.396 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=11.636 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9936.673 E(kin)=6891.378 temperature=392.518 | | Etotal =-16828.050 grad(E)=30.993 E(BOND)=2649.984 E(ANGL)=1819.196 | | E(DIHE)=653.171 E(IMPR)=109.216 E(VDW )=1902.129 E(ELEC)=-25519.858 | | E(HARM)=1466.764 E(CDIH)=12.893 E(NCS )=0.000 E(NOE )=78.454 | | 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 200 steps ----------------------- | E(kin)+E(total)=878.501 E(kin)=334.790 temperature=19.069 | | Etotal =676.156 grad(E)=1.308 E(BOND)=172.729 E(ANGL)=119.066 | | E(DIHE)=5.519 E(IMPR)=5.805 E(VDW )=90.515 E(ELEC)=283.134 | | E(HARM)=292.539 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=9.603 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.67855 -24.35948 -39.35149 velocity [A/ps] : 0.00778 -0.04009 0.00175 ang. mom. [amu A/ps] : -86113.25777-179966.70825 261255.37508 kin. ener. [Kcal/mol] : 0.58811 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: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2289 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.67855 -24.35948 -39.35149 velocity [A/ps] : -0.05199 0.05254 -0.09073 ang. mom. [amu A/ps] : 176701.85027-241261.13029 270515.16943 kin. ener. [Kcal/mol] : 4.81981 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.67855 -24.35948 -39.35149 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)=-9835.890 E(kin)=8707.271 temperature=495.948 | | Etotal =-18543.161 grad(E)=29.191 E(BOND)=2460.250 E(ANGL)=1679.170 | | E(DIHE)=650.417 E(IMPR)=111.280 E(VDW )=1887.053 E(ELEC)=-25426.768 | | E(HARM)=0.000 E(CDIH)=16.043 E(NCS )=0.000 E(NOE )=79.394 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 792221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5502.554 E(kin)=8512.959 temperature=484.880 | | Etotal =-14015.513 grad(E)=35.485 E(BOND)=3329.901 E(ANGL)=2321.214 | | E(DIHE)=664.651 E(IMPR)=133.077 E(VDW )=1641.547 E(ELEC)=-24304.435 | | E(HARM)=2113.653 E(CDIH)=12.820 E(NCS )=0.000 E(NOE )=72.059 | | 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)=-7446.280 E(kin)=8063.551 temperature=459.283 | | Etotal =-15509.830 grad(E)=33.507 E(BOND)=3013.039 E(ANGL)=2097.127 | | E(DIHE)=657.702 E(IMPR)=114.885 E(VDW )=1801.323 E(ELEC)=-24901.959 | | E(HARM)=1617.088 E(CDIH)=16.000 E(NCS )=0.000 E(NOE )=74.964 | | 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)=1433.475 E(kin)=307.583 temperature=17.519 | | Etotal =1314.282 grad(E)=1.643 E(BOND)=225.878 E(ANGL)=177.335 | | E(DIHE)=5.121 E(IMPR)=9.345 E(VDW )=148.177 E(ELEC)=431.154 | | E(HARM)=697.149 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=5.603 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 791240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5771.293 E(kin)=8805.710 temperature=501.555 | | Etotal =-14577.004 grad(E)=36.144 E(BOND)=3434.542 E(ANGL)=2357.117 | | E(DIHE)=661.642 E(IMPR)=116.866 E(VDW )=1959.450 E(ELEC)=-25044.413 | | E(HARM)=1841.687 E(CDIH)=8.824 E(NCS )=0.000 E(NOE )=87.282 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5474.282 E(kin)=8833.200 temperature=503.120 | | Etotal =-14307.482 grad(E)=35.523 E(BOND)=3326.327 E(ANGL)=2314.088 | | E(DIHE)=668.205 E(IMPR)=121.985 E(VDW )=1791.317 E(ELEC)=-24526.137 | | E(HARM)=1893.267 E(CDIH)=16.923 E(NCS )=0.000 E(NOE )=86.543 | | 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 50 steps ----------------------- | E(kin)+E(total)=163.836 E(kin)=153.285 temperature=8.731 | | Etotal =250.960 grad(E)=0.799 E(BOND)=144.714 E(ANGL)=84.873 | | E(DIHE)=3.456 E(IMPR)=7.078 E(VDW )=99.676 E(ELEC)=226.257 | | E(HARM)=85.680 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=10.003 | | 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)=-6460.281 E(kin)=8448.375 temperature=481.202 | | Etotal =-14908.656 grad(E)=34.515 E(BOND)=3169.683 E(ANGL)=2205.608 | | E(DIHE)=662.954 E(IMPR)=118.435 E(VDW )=1796.320 E(ELEC)=-24714.048 | | E(HARM)=1755.178 E(CDIH)=16.461 E(NCS )=0.000 E(NOE )=80.753 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1418.817 E(kin)=455.128 temperature=25.923 | | Etotal =1120.968 grad(E)=1.639 E(BOND)=246.006 E(ANGL)=176.334 | | E(DIHE)=6.831 E(IMPR)=9.018 E(VDW )=126.376 E(ELEC)=392.242 | | E(HARM)=515.507 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=9.962 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 792533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5711.398 E(kin)=8528.042 temperature=485.739 | | Etotal =-14239.440 grad(E)=35.663 E(BOND)=3413.184 E(ANGL)=2316.255 | | E(DIHE)=672.803 E(IMPR)=133.146 E(VDW )=1900.661 E(ELEC)=-24703.525 | | E(HARM)=1938.206 E(CDIH)=10.073 E(NCS )=0.000 E(NOE )=79.758 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5912.433 E(kin)=8758.511 temperature=498.866 | | Etotal =-14670.944 grad(E)=35.099 E(BOND)=3251.159 E(ANGL)=2255.293 | | E(DIHE)=664.595 E(IMPR)=127.630 E(VDW )=1891.419 E(ELEC)=-24800.091 | | E(HARM)=1836.832 E(CDIH)=16.199 E(NCS )=0.000 E(NOE )=86.020 | | 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)=82.133 E(kin)=146.651 temperature=8.353 | | Etotal =182.033 grad(E)=0.752 E(BOND)=140.822 E(ANGL)=83.248 | | E(DIHE)=3.280 E(IMPR)=6.439 E(VDW )=46.200 E(ELEC)=126.250 | | E(HARM)=51.002 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=10.416 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6277.665 E(kin)=8551.754 temperature=487.090 | | Etotal =-14829.419 grad(E)=34.710 E(BOND)=3196.842 E(ANGL)=2222.170 | | E(DIHE)=663.501 E(IMPR)=121.500 E(VDW )=1828.020 E(ELEC)=-24742.729 | | E(HARM)=1782.396 E(CDIH)=16.374 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1187.844 E(kin)=408.213 temperature=23.251 | | Etotal =928.071 grad(E)=1.433 E(BOND)=220.071 E(ANGL)=153.583 | | E(DIHE)=5.941 E(IMPR)=9.318 E(VDW )=115.622 E(ELEC)=330.949 | | E(HARM)=423.691 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=10.416 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 792872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6099.789 E(kin)=9124.723 temperature=519.725 | | Etotal =-15224.512 grad(E)=33.452 E(BOND)=2886.291 E(ANGL)=2138.551 | | E(DIHE)=666.137 E(IMPR)=123.062 E(VDW )=1900.105 E(ELEC)=-24738.695 | | E(HARM)=1701.358 E(CDIH)=16.054 E(NCS )=0.000 E(NOE )=82.626 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5796.953 E(kin)=8857.875 temperature=504.526 | | Etotal =-14654.828 grad(E)=35.124 E(BOND)=3262.666 E(ANGL)=2259.747 | | E(DIHE)=669.039 E(IMPR)=122.823 E(VDW )=1883.735 E(ELEC)=-24810.603 | | E(HARM)=1858.577 E(CDIH)=13.822 E(NCS )=0.000 E(NOE )=85.367 | | 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 50 steps ----------------------- | E(kin)+E(total)=139.501 E(kin)=112.552 temperature=6.411 | | Etotal =215.588 grad(E)=0.698 E(BOND)=165.586 E(ANGL)=78.675 | | E(DIHE)=2.320 E(IMPR)=2.362 E(VDW )=40.169 E(ELEC)=151.603 | | E(HARM)=84.979 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=8.025 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6157.487 E(kin)=8628.284 temperature=491.449 | | Etotal =-14785.771 grad(E)=34.813 E(BOND)=3213.298 E(ANGL)=2231.564 | | E(DIHE)=664.885 E(IMPR)=121.831 E(VDW )=1841.948 E(ELEC)=-24759.697 | | E(HARM)=1801.441 E(CDIH)=15.736 E(NCS )=0.000 E(NOE )=83.223 | | 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)=1051.866 E(kin)=381.727 temperature=21.742 | | Etotal =814.445 grad(E)=1.302 E(BOND)=209.740 E(ANGL)=139.653 | | E(DIHE)=5.794 E(IMPR)=8.175 E(VDW )=104.937 E(ELEC)=297.918 | | E(HARM)=370.849 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=9.950 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 velocity [A/ps] : -0.00130 -0.02839 -0.01224 ang. mom. [amu A/ps] : 2994.62052 173642.88595-105934.95031 kin. ener. [Kcal/mol] : 0.33705 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: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5890 SELRPN: 0 atoms have been selected out of 5890 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 velocity [A/ps] : 0.06704 0.03328 0.04237 ang. mom. [amu A/ps] : -28431.35552-185610.98666 123594.68664 kin. ener. [Kcal/mol] : 2.60353 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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 14968 exclusions, 5043 interactions(1-4) and 9925 GB exclusions NBONDS: found 791716 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)=-6740.350 E(kin)=8853.247 temperature=504.262 | | Etotal =-15593.597 grad(E)=32.991 E(BOND)=2886.291 E(ANGL)=2138.551 | | E(DIHE)=1998.410 E(IMPR)=123.062 E(VDW )=1900.105 E(ELEC)=-24738.695 | | E(HARM)=0.000 E(CDIH)=16.054 E(NCS )=0.000 E(NOE )=82.626 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 791523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5381.446 E(kin)=8687.457 temperature=494.819 | | Etotal =-14068.903 grad(E)=34.884 E(BOND)=3029.666 E(ANGL)=2419.442 | | E(DIHE)=1861.302 E(IMPR)=150.674 E(VDW )=1457.876 E(ELEC)=-23120.320 | | E(HARM)=0.000 E(CDIH)=33.313 E(NCS )=0.000 E(NOE )=99.143 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6067.602 E(kin)=8608.648 temperature=490.330 | | Etotal =-14676.250 grad(E)=34.116 E(BOND)=3125.778 E(ANGL)=2343.305 | | E(DIHE)=1915.301 E(IMPR)=139.774 E(VDW )=1852.858 E(ELEC)=-24159.027 | | E(HARM)=0.000 E(CDIH)=18.734 E(NCS )=0.000 E(NOE )=87.028 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=463.721 E(kin)=110.995 temperature=6.322 | | Etotal =471.447 grad(E)=0.635 E(BOND)=148.068 E(ANGL)=93.816 | | E(DIHE)=39.964 E(IMPR)=7.062 E(VDW )=191.085 E(ELEC)=557.960 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=10.315 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 786483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4541.040 E(kin)=8623.043 temperature=491.150 | | Etotal =-13164.084 grad(E)=36.083 E(BOND)=3252.647 E(ANGL)=2619.512 | | E(DIHE)=1882.800 E(IMPR)=175.394 E(VDW )=816.390 E(ELEC)=-22015.247 | | E(HARM)=0.000 E(CDIH)=18.206 E(NCS )=0.000 E(NOE )=86.214 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4940.606 E(kin)=8676.096 temperature=494.172 | | Etotal =-13616.701 grad(E)=35.159 E(BOND)=3223.217 E(ANGL)=2496.707 | | E(DIHE)=1859.095 E(IMPR)=163.782 E(VDW )=1036.284 E(ELEC)=-22509.121 | | E(HARM)=0.000 E(CDIH)=19.832 E(NCS )=0.000 E(NOE )=93.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=263.685 E(kin)=86.938 temperature=4.952 | | Etotal =271.787 grad(E)=0.455 E(BOND)=133.537 E(ANGL)=67.815 | | E(DIHE)=13.852 E(IMPR)=8.433 E(VDW )=192.747 E(ELEC)=399.712 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=6.005 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5504.104 E(kin)=8642.372 temperature=492.251 | | Etotal =-14146.476 grad(E)=34.637 E(BOND)=3174.497 E(ANGL)=2420.006 | | E(DIHE)=1887.198 E(IMPR)=151.778 E(VDW )=1444.571 E(ELEC)=-23334.074 | | E(HARM)=0.000 E(CDIH)=19.283 E(NCS )=0.000 E(NOE )=90.265 | | 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 100 steps ----------------------- | E(kin)+E(total)=678.096 E(kin)=105.244 temperature=5.994 | | Etotal =654.772 grad(E)=0.760 E(BOND)=149.170 E(ANGL)=112.175 | | E(DIHE)=41.040 E(IMPR)=14.304 E(VDW )=451.144 E(ELEC)=957.127 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=9.039 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4148.274 E(kin)=8793.842 temperature=500.879 | | Etotal =-12942.116 grad(E)=36.353 E(BOND)=3150.816 E(ANGL)=2694.157 | | E(DIHE)=1862.474 E(IMPR)=191.962 E(VDW )=623.589 E(ELEC)=-21569.501 | | E(HARM)=0.000 E(CDIH)=24.909 E(NCS )=0.000 E(NOE )=79.478 | | 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)=-4310.861 E(kin)=8735.592 temperature=497.561 | | Etotal =-13046.453 grad(E)=35.759 E(BOND)=3301.123 E(ANGL)=2607.644 | | E(DIHE)=1887.604 E(IMPR)=181.841 E(VDW )=727.674 E(ELEC)=-21859.270 | | E(HARM)=0.000 E(CDIH)=20.377 E(NCS )=0.000 E(NOE )=86.555 | | 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 50 steps ----------------------- | E(kin)+E(total)=127.807 E(kin)=89.599 temperature=5.103 | | Etotal =145.222 grad(E)=0.527 E(BOND)=125.484 E(ANGL)=57.301 | | E(DIHE)=9.691 E(IMPR)=7.421 E(VDW )=70.566 E(ELEC)=189.309 | | E(HARM)=0.000 E(CDIH)=4.356 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 150 steps ----------------------------- | E(kin)+E(total)=-5106.356 E(kin)=8673.445 temperature=494.021 | | Etotal =-13779.801 grad(E)=35.011 E(BOND)=3216.706 E(ANGL)=2482.552 | | E(DIHE)=1887.333 E(IMPR)=161.799 E(VDW )=1205.605 E(ELEC)=-22842.473 | | E(HARM)=0.000 E(CDIH)=19.647 E(NCS )=0.000 E(NOE )=89.028 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=792.713 E(kin)=109.505 temperature=6.237 | | Etotal =749.498 grad(E)=0.870 E(BOND)=153.773 E(ANGL)=131.557 | | E(DIHE)=33.973 E(IMPR)=18.857 E(VDW )=501.554 E(ELEC)=1051.674 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=8.519 | | 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 768518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4008.332 E(kin)=8712.603 temperature=496.251 | | Etotal =-12720.935 grad(E)=36.466 E(BOND)=3240.226 E(ANGL)=2811.235 | | E(DIHE)=1883.607 E(IMPR)=185.273 E(VDW )=729.402 E(ELEC)=-21686.826 | | E(HARM)=0.000 E(CDIH)=24.848 E(NCS )=0.000 E(NOE )=91.300 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4082.205 E(kin)=8761.582 temperature=499.041 | | Etotal =-12843.787 grad(E)=35.899 E(BOND)=3298.945 E(ANGL)=2653.543 | | E(DIHE)=1862.973 E(IMPR)=190.036 E(VDW )=658.523 E(ELEC)=-21624.216 | | E(HARM)=0.000 E(CDIH)=22.297 E(NCS )=0.000 E(NOE )=94.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.685 E(kin)=75.574 temperature=4.305 | | Etotal =97.963 grad(E)=0.499 E(BOND)=118.303 E(ANGL)=72.254 | | E(DIHE)=10.393 E(IMPR)=9.210 E(VDW )=43.452 E(ELEC)=82.427 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=9.474 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4850.318 E(kin)=8695.479 temperature=495.276 | | Etotal =-13545.798 grad(E)=35.233 E(BOND)=3237.266 E(ANGL)=2525.300 | | E(DIHE)=1881.243 E(IMPR)=168.858 E(VDW )=1068.835 E(ELEC)=-22537.908 | | E(HARM)=0.000 E(CDIH)=20.310 E(NCS )=0.000 E(NOE )=90.299 | | 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 200 steps ----------------------- | E(kin)+E(total)=817.909 E(kin)=108.986 temperature=6.208 | | Etotal =766.800 grad(E)=0.882 E(BOND)=150.006 E(ANGL)=140.598 | | E(DIHE)=31.685 E(IMPR)=20.914 E(VDW )=495.235 E(ELEC)=1053.323 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=9.039 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3965.058 E(kin)=8806.715 temperature=501.612 | | Etotal =-12771.773 grad(E)=35.666 E(BOND)=3281.829 E(ANGL)=2644.534 | | E(DIHE)=1881.463 E(IMPR)=191.526 E(VDW )=536.829 E(ELEC)=-21428.142 | | E(HARM)=0.000 E(CDIH)=23.128 E(NCS )=0.000 E(NOE )=97.060 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3986.301 E(kin)=8773.741 temperature=499.734 | | Etotal =-12760.043 grad(E)=35.931 E(BOND)=3305.094 E(ANGL)=2646.241 | | E(DIHE)=1875.677 E(IMPR)=187.444 E(VDW )=548.045 E(ELEC)=-21446.518 | | E(HARM)=0.000 E(CDIH)=27.625 E(NCS )=0.000 E(NOE )=96.348 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.046 E(kin)=66.167 temperature=3.769 | | Etotal =70.538 grad(E)=0.485 E(BOND)=114.524 E(ANGL)=75.372 | | E(DIHE)=7.375 E(IMPR)=4.390 E(VDW )=85.037 E(ELEC)=162.633 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=5.263 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4677.515 E(kin)=8711.132 temperature=496.168 | | Etotal =-13388.647 grad(E)=35.373 E(BOND)=3250.831 E(ANGL)=2549.488 | | E(DIHE)=1880.130 E(IMPR)=172.575 E(VDW )=964.677 E(ELEC)=-22319.630 | | E(HARM)=0.000 E(CDIH)=21.773 E(NCS )=0.000 E(NOE )=91.509 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=809.138 E(kin)=106.573 temperature=6.070 | | Etotal =755.094 grad(E)=0.864 E(BOND)=146.153 E(ANGL)=138.891 | | E(DIHE)=28.618 E(IMPR)=20.225 E(VDW )=490.966 E(ELEC)=1040.895 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=8.761 | | 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 749558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3881.242 E(kin)=8772.398 temperature=499.657 | | Etotal =-12653.640 grad(E)=35.238 E(BOND)=3329.911 E(ANGL)=2612.797 | | E(DIHE)=1864.875 E(IMPR)=183.441 E(VDW )=606.728 E(ELEC)=-21393.180 | | E(HARM)=0.000 E(CDIH)=17.321 E(NCS )=0.000 E(NOE )=124.468 | | 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)=-3901.304 E(kin)=8765.939 temperature=499.289 | | Etotal =-12667.243 grad(E)=35.902 E(BOND)=3305.348 E(ANGL)=2652.363 | | E(DIHE)=1881.594 E(IMPR)=188.583 E(VDW )=577.114 E(ELEC)=-21388.227 | | E(HARM)=0.000 E(CDIH)=20.245 E(NCS )=0.000 E(NOE )=95.737 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.189 E(kin)=65.393 temperature=3.725 | | Etotal =69.301 grad(E)=0.483 E(BOND)=112.525 E(ANGL)=59.431 | | E(DIHE)=12.731 E(IMPR)=4.941 E(VDW )=19.532 E(ELEC)=97.395 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=10.678 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4548.147 E(kin)=8720.266 temperature=496.688 | | Etotal =-13268.413 grad(E)=35.461 E(BOND)=3259.917 E(ANGL)=2566.634 | | E(DIHE)=1880.374 E(IMPR)=175.243 E(VDW )=900.083 E(ELEC)=-22164.396 | | E(HARM)=0.000 E(CDIH)=21.518 E(NCS )=0.000 E(NOE )=92.213 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=793.342 E(kin)=102.931 temperature=5.863 | | Etotal =740.419 grad(E)=0.837 E(BOND)=142.561 E(ANGL)=134.663 | | E(DIHE)=26.642 E(IMPR)=19.507 E(VDW )=470.955 E(ELEC)=1012.401 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=9.244 | | 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 744157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3750.351 E(kin)=8839.475 temperature=503.478 | | Etotal =-12589.825 grad(E)=35.867 E(BOND)=3411.675 E(ANGL)=2613.827 | | E(DIHE)=1860.603 E(IMPR)=184.121 E(VDW )=562.246 E(ELEC)=-21350.107 | | E(HARM)=0.000 E(CDIH)=27.571 E(NCS )=0.000 E(NOE )=100.238 | | 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)=-3704.152 E(kin)=8765.609 temperature=499.271 | | Etotal =-12469.761 grad(E)=36.113 E(BOND)=3333.658 E(ANGL)=2680.117 | | E(DIHE)=1852.228 E(IMPR)=191.086 E(VDW )=608.240 E(ELEC)=-21254.107 | | E(HARM)=0.000 E(CDIH)=21.309 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)=53.268 E(kin)=66.610 temperature=3.794 | | Etotal =59.783 grad(E)=0.235 E(BOND)=89.193 E(ANGL)=40.209 | | E(DIHE)=7.710 E(IMPR)=7.248 E(VDW )=24.420 E(ELEC)=80.558 | | E(HARM)=0.000 E(CDIH)=7.095 E(NCS )=0.000 E(NOE )=9.468 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-4427.576 E(kin)=8726.744 temperature=497.057 | | Etotal =-13154.320 grad(E)=35.554 E(BOND)=3270.452 E(ANGL)=2582.846 | | E(DIHE)=1876.353 E(IMPR)=177.507 E(VDW )=858.391 E(ELEC)=-22034.355 | | E(HARM)=0.000 E(CDIH)=21.488 E(NCS )=0.000 E(NOE )=92.998 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=791.901 E(kin)=99.834 temperature=5.686 | | Etotal =740.620 grad(E)=0.813 E(BOND)=138.646 E(ANGL)=131.725 | | E(DIHE)=26.719 E(IMPR)=19.090 E(VDW )=447.915 E(ELEC)=990.416 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=9.474 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 740186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3687.120 E(kin)=8731.566 temperature=497.332 | | Etotal =-12418.687 grad(E)=36.084 E(BOND)=3385.784 E(ANGL)=2677.344 | | E(DIHE)=1866.401 E(IMPR)=187.464 E(VDW )=610.545 E(ELEC)=-21293.255 | | E(HARM)=0.000 E(CDIH)=26.303 E(NCS )=0.000 E(NOE )=120.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3692.771 E(kin)=8768.122 temperature=499.414 | | Etotal =-12460.893 grad(E)=36.113 E(BOND)=3328.370 E(ANGL)=2662.763 | | E(DIHE)=1851.210 E(IMPR)=183.088 E(VDW )=616.024 E(ELEC)=-21226.224 | | E(HARM)=0.000 E(CDIH)=22.875 E(NCS )=0.000 E(NOE )=101.001 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.869 E(kin)=46.598 temperature=2.654 | | Etotal =57.589 grad(E)=0.191 E(BOND)=87.335 E(ANGL)=28.887 | | E(DIHE)=16.570 E(IMPR)=7.024 E(VDW )=37.661 E(ELEC)=74.555 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=8.737 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4335.725 E(kin)=8731.916 temperature=497.351 | | Etotal =-13067.641 grad(E)=35.624 E(BOND)=3277.692 E(ANGL)=2592.835 | | E(DIHE)=1873.210 E(IMPR)=178.204 E(VDW )=828.095 E(ELEC)=-21933.339 | | E(HARM)=0.000 E(CDIH)=21.662 E(NCS )=0.000 E(NOE )=93.999 | | 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 400 steps ----------------------- | E(kin)+E(total)=779.768 E(kin)=95.811 temperature=5.457 | | Etotal =730.041 grad(E)=0.785 E(BOND)=134.685 E(ANGL)=126.433 | | E(DIHE)=26.984 E(IMPR)=18.123 E(VDW )=426.792 E(ELEC)=964.590 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=9.751 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3754.832 E(kin)=8712.139 temperature=496.225 | | Etotal =-12466.971 grad(E)=35.813 E(BOND)=3372.819 E(ANGL)=2664.232 | | E(DIHE)=1890.438 E(IMPR)=185.330 E(VDW )=669.817 E(ELEC)=-21379.615 | | E(HARM)=0.000 E(CDIH)=24.786 E(NCS )=0.000 E(NOE )=105.223 | | 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)=-3740.074 E(kin)=8786.199 temperature=500.443 | | Etotal =-12526.273 grad(E)=36.002 E(BOND)=3305.810 E(ANGL)=2656.424 | | E(DIHE)=1874.724 E(IMPR)=187.114 E(VDW )=594.866 E(ELEC)=-21265.432 | | E(HARM)=0.000 E(CDIH)=21.679 E(NCS )=0.000 E(NOE )=98.543 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.413 E(kin)=50.233 temperature=2.861 | | Etotal =46.758 grad(E)=0.159 E(BOND)=95.115 E(ANGL)=39.993 | | E(DIHE)=12.578 E(IMPR)=3.969 E(VDW )=34.345 E(ELEC)=80.367 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=15.521 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-4269.542 E(kin)=8737.948 temperature=497.695 | | Etotal =-13007.489 grad(E)=35.666 E(BOND)=3280.816 E(ANGL)=2599.901 | | E(DIHE)=1873.379 E(IMPR)=179.194 E(VDW )=802.181 E(ELEC)=-21859.127 | | E(HARM)=0.000 E(CDIH)=21.664 E(NCS )=0.000 E(NOE )=94.504 | | 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 450 steps ----------------------- | E(kin)+E(total)=758.685 E(kin)=93.441 temperature=5.322 | | Etotal =709.176 grad(E)=0.752 E(BOND)=131.179 E(ANGL)=121.599 | | E(DIHE)=25.788 E(IMPR)=17.365 E(VDW )=409.165 E(ELEC)=933.718 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=10.645 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3688.241 E(kin)=8759.744 temperature=498.936 | | Etotal =-12447.985 grad(E)=35.851 E(BOND)=3427.907 E(ANGL)=2614.854 | | E(DIHE)=1858.538 E(IMPR)=163.963 E(VDW )=712.606 E(ELEC)=-21347.838 | | E(HARM)=0.000 E(CDIH)=26.048 E(NCS )=0.000 E(NOE )=95.936 | | 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)=-3717.453 E(kin)=8770.208 temperature=499.532 | | Etotal =-12487.661 grad(E)=36.104 E(BOND)=3330.358 E(ANGL)=2631.713 | | E(DIHE)=1878.929 E(IMPR)=180.718 E(VDW )=638.627 E(ELEC)=-21263.983 | | E(HARM)=0.000 E(CDIH)=25.222 E(NCS )=0.000 E(NOE )=90.755 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.484 E(kin)=56.531 temperature=3.220 | | Etotal =58.161 grad(E)=0.259 E(BOND)=93.417 E(ANGL)=42.683 | | E(DIHE)=9.598 E(IMPR)=7.388 E(VDW )=57.875 E(ELEC)=88.067 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=7.127 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4214.333 E(kin)=8741.174 temperature=497.879 | | Etotal =-12955.507 grad(E)=35.710 E(BOND)=3285.770 E(ANGL)=2603.082 | | E(DIHE)=1873.934 E(IMPR)=179.347 E(VDW )=785.826 E(ELEC)=-21799.612 | | E(HARM)=0.000 E(CDIH)=22.019 E(NCS )=0.000 E(NOE )=94.129 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=738.589 E(kin)=90.947 temperature=5.180 | | Etotal =690.866 grad(E)=0.730 E(BOND)=128.766 E(ANGL)=116.537 | | E(DIHE)=24.708 E(IMPR)=16.645 E(VDW )=391.684 E(ELEC)=904.046 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=10.408 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 734012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3719.770 E(kin)=8692.971 temperature=495.133 | | Etotal =-12412.741 grad(E)=36.246 E(BOND)=3383.384 E(ANGL)=2667.943 | | E(DIHE)=1825.864 E(IMPR)=173.497 E(VDW )=621.324 E(ELEC)=-21198.014 | | E(HARM)=0.000 E(CDIH)=22.808 E(NCS )=0.000 E(NOE )=90.451 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3702.710 E(kin)=8782.570 temperature=500.237 | | Etotal =-12485.280 grad(E)=36.146 E(BOND)=3331.126 E(ANGL)=2612.730 | | E(DIHE)=1852.204 E(IMPR)=174.319 E(VDW )=693.964 E(ELEC)=-21267.936 | | E(HARM)=0.000 E(CDIH)=24.096 E(NCS )=0.000 E(NOE )=94.216 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.173 E(kin)=45.191 temperature=2.574 | | Etotal =47.092 grad(E)=0.206 E(BOND)=82.016 E(ANGL)=43.768 | | E(DIHE)=15.674 E(IMPR)=5.058 E(VDW )=49.763 E(ELEC)=86.044 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=5.934 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-4167.822 E(kin)=8744.937 temperature=498.093 | | Etotal =-12912.759 grad(E)=35.749 E(BOND)=3289.893 E(ANGL)=2603.959 | | E(DIHE)=1871.958 E(IMPR)=178.890 E(VDW )=777.474 E(ELEC)=-21751.278 | | E(HARM)=0.000 E(CDIH)=22.208 E(NCS )=0.000 E(NOE )=94.137 | | 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 550 steps ----------------------- | E(kin)+E(total)=719.446 E(kin)=88.581 temperature=5.045 | | Etotal =672.592 grad(E)=0.710 E(BOND)=125.916 E(ANGL)=111.929 | | E(DIHE)=24.826 E(IMPR)=16.009 E(VDW )=374.690 E(ELEC)=875.805 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=10.084 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 733245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3559.975 E(kin)=8702.069 temperature=495.651 | | Etotal =-12262.044 grad(E)=36.351 E(BOND)=3350.733 E(ANGL)=2779.008 | | E(DIHE)=1876.435 E(IMPR)=184.246 E(VDW )=685.647 E(ELEC)=-21255.810 | | E(HARM)=0.000 E(CDIH)=27.595 E(NCS )=0.000 E(NOE )=90.102 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3638.886 E(kin)=8758.770 temperature=498.881 | | Etotal =-12397.656 grad(E)=36.169 E(BOND)=3315.836 E(ANGL)=2671.547 | | E(DIHE)=1854.159 E(IMPR)=188.402 E(VDW )=614.960 E(ELEC)=-21159.439 | | E(HARM)=0.000 E(CDIH)=20.679 E(NCS )=0.000 E(NOE )=96.201 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.950 E(kin)=58.223 temperature=3.316 | | Etotal =68.340 grad(E)=0.313 E(BOND)=81.153 E(ANGL)=38.599 | | E(DIHE)=20.689 E(IMPR)=9.613 E(VDW )=42.362 E(ELEC)=77.269 | | E(HARM)=0.000 E(CDIH)=5.791 E(NCS )=0.000 E(NOE )=6.315 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-4123.744 E(kin)=8746.090 temperature=498.159 | | Etotal =-12869.834 grad(E)=35.784 E(BOND)=3292.055 E(ANGL)=2609.591 | | E(DIHE)=1870.475 E(IMPR)=179.682 E(VDW )=763.932 E(ELEC)=-21701.958 | | E(HARM)=0.000 E(CDIH)=22.081 E(NCS )=0.000 E(NOE )=94.309 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=704.216 E(kin)=86.544 temperature=4.929 | | Etotal =659.803 grad(E)=0.695 E(BOND)=123.020 E(ANGL)=109.349 | | E(DIHE)=24.997 E(IMPR)=15.797 E(VDW )=361.746 E(ELEC)=854.617 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=9.842 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 734251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3495.413 E(kin)=8776.458 temperature=499.888 | | Etotal =-12271.871 grad(E)=36.457 E(BOND)=3337.867 E(ANGL)=2717.662 | | E(DIHE)=1827.588 E(IMPR)=196.459 E(VDW )=592.360 E(ELEC)=-21063.166 | | E(HARM)=0.000 E(CDIH)=21.407 E(NCS )=0.000 E(NOE )=97.953 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3530.591 E(kin)=8774.024 temperature=499.750 | | Etotal =-12304.615 grad(E)=36.250 E(BOND)=3325.277 E(ANGL)=2679.247 | | E(DIHE)=1853.800 E(IMPR)=189.748 E(VDW )=581.508 E(ELEC)=-21050.637 | | E(HARM)=0.000 E(CDIH)=23.509 E(NCS )=0.000 E(NOE )=92.933 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.002 E(kin)=38.910 temperature=2.216 | | Etotal =40.438 grad(E)=0.181 E(BOND)=73.557 E(ANGL)=30.949 | | E(DIHE)=19.450 E(IMPR)=6.268 E(VDW )=40.927 E(ELEC)=60.531 | | E(HARM)=0.000 E(CDIH)=6.197 E(NCS )=0.000 E(NOE )=10.266 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4078.117 E(kin)=8748.238 temperature=498.281 | | Etotal =-12826.355 grad(E)=35.820 E(BOND)=3294.611 E(ANGL)=2614.949 | | E(DIHE)=1869.192 E(IMPR)=180.457 E(VDW )=749.899 E(ELEC)=-21651.857 | | E(HARM)=0.000 E(CDIH)=22.191 E(NCS )=0.000 E(NOE )=94.203 | | 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 650 steps ----------------------- | E(kin)+E(total)=694.818 E(kin)=84.176 temperature=4.794 | | Etotal =651.661 grad(E)=0.681 E(BOND)=120.267 E(ANGL)=107.031 | | E(DIHE)=25.013 E(IMPR)=15.510 E(VDW )=351.120 E(ELEC)=839.399 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=9.882 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3509.572 E(kin)=8723.452 temperature=496.869 | | Etotal =-12233.024 grad(E)=36.548 E(BOND)=3348.813 E(ANGL)=2695.347 | | E(DIHE)=1840.393 E(IMPR)=189.213 E(VDW )=682.042 E(ELEC)=-21103.251 | | E(HARM)=0.000 E(CDIH)=22.599 E(NCS )=0.000 E(NOE )=91.820 | | 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)=-3563.717 E(kin)=8778.832 temperature=500.024 | | Etotal =-12342.549 grad(E)=36.194 E(BOND)=3325.473 E(ANGL)=2662.824 | | E(DIHE)=1828.412 E(IMPR)=192.490 E(VDW )=635.650 E(ELEC)=-21105.462 | | E(HARM)=0.000 E(CDIH)=22.928 E(NCS )=0.000 E(NOE )=95.136 | | 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 50 steps ----------------------- | E(kin)+E(total)=44.281 E(kin)=56.500 temperature=3.218 | | Etotal =66.870 grad(E)=0.194 E(BOND)=75.256 E(ANGL)=31.577 | | E(DIHE)=8.253 E(IMPR)=5.985 E(VDW )=38.602 E(ELEC)=75.500 | | E(HARM)=0.000 E(CDIH)=6.807 E(NCS )=0.000 E(NOE )=6.953 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-4041.374 E(kin)=8750.424 temperature=498.406 | | Etotal =-12791.798 grad(E)=35.847 E(BOND)=3296.815 E(ANGL)=2618.369 | | E(DIHE)=1866.279 E(IMPR)=181.316 E(VDW )=741.738 E(ELEC)=-21612.828 | | E(HARM)=0.000 E(CDIH)=22.243 E(NCS )=0.000 E(NOE )=94.269 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=682.627 E(kin)=82.883 temperature=4.721 | | Etotal =640.448 grad(E)=0.665 E(BOND)=117.893 E(ANGL)=104.214 | | E(DIHE)=26.384 E(IMPR)=15.347 E(VDW )=339.782 E(ELEC)=821.262 | | E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=9.705 | | 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 736353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3555.603 E(kin)=8831.745 temperature=503.037 | | Etotal =-12387.348 grad(E)=36.269 E(BOND)=3277.683 E(ANGL)=2634.185 | | E(DIHE)=1853.519 E(IMPR)=188.407 E(VDW )=516.183 E(ELEC)=-20967.110 | | E(HARM)=0.000 E(CDIH)=21.646 E(NCS )=0.000 E(NOE )=88.140 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3520.068 E(kin)=8786.984 temperature=500.488 | | Etotal =-12307.052 grad(E)=36.236 E(BOND)=3324.352 E(ANGL)=2685.084 | | E(DIHE)=1840.775 E(IMPR)=195.083 E(VDW )=625.880 E(ELEC)=-21093.868 | | E(HARM)=0.000 E(CDIH)=19.820 E(NCS )=0.000 E(NOE )=95.822 | | 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)=31.259 E(kin)=56.046 temperature=3.192 | | Etotal =63.865 grad(E)=0.276 E(BOND)=58.006 E(ANGL)=43.179 | | E(DIHE)=7.834 E(IMPR)=7.217 E(VDW )=40.084 E(ELEC)=41.775 | | E(HARM)=0.000 E(CDIH)=5.791 E(NCS )=0.000 E(NOE )=5.039 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-4006.620 E(kin)=8752.861 temperature=498.544 | | Etotal =-12759.481 grad(E)=35.873 E(BOND)=3298.651 E(ANGL)=2622.817 | | E(DIHE)=1864.579 E(IMPR)=182.234 E(VDW )=734.014 E(ELEC)=-21578.231 | | E(HARM)=0.000 E(CDIH)=22.082 E(NCS )=0.000 E(NOE )=94.373 | | 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 750 steps ----------------------- | E(kin)+E(total)=672.226 E(kin)=81.879 temperature=4.664 | | Etotal =630.652 grad(E)=0.654 E(BOND)=115.081 E(ANGL)=102.654 | | E(DIHE)=26.349 E(IMPR)=15.333 E(VDW )=329.693 E(ELEC)=803.978 | | E(HARM)=0.000 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=9.474 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 737307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3578.010 E(kin)=8731.625 temperature=497.335 | | Etotal =-12309.634 grad(E)=36.566 E(BOND)=3260.753 E(ANGL)=2709.837 | | E(DIHE)=1837.804 E(IMPR)=179.776 E(VDW )=504.505 E(ELEC)=-20932.227 | | E(HARM)=0.000 E(CDIH)=20.162 E(NCS )=0.000 E(NOE )=109.757 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3560.016 E(kin)=8780.132 temperature=500.098 | | Etotal =-12340.148 grad(E)=36.222 E(BOND)=3326.161 E(ANGL)=2662.073 | | E(DIHE)=1848.696 E(IMPR)=185.281 E(VDW )=515.666 E(ELEC)=-21001.398 | | E(HARM)=0.000 E(CDIH)=23.650 E(NCS )=0.000 E(NOE )=99.723 | | 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)=30.552 E(kin)=66.284 temperature=3.775 | | Etotal =69.764 grad(E)=0.330 E(BOND)=72.899 E(ANGL)=43.951 | | E(DIHE)=9.868 E(IMPR)=11.235 E(VDW )=20.710 E(ELEC)=46.600 | | E(HARM)=0.000 E(CDIH)=4.246 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3978.707 E(kin)=8754.565 temperature=498.642 | | Etotal =-12733.273 grad(E)=35.895 E(BOND)=3300.370 E(ANGL)=2625.270 | | E(DIHE)=1863.586 E(IMPR)=182.424 E(VDW )=720.368 E(ELEC)=-21542.179 | | E(HARM)=0.000 E(CDIH)=22.180 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 800 steps ----------------------- | E(kin)+E(total)=659.841 E(kin)=81.261 temperature=4.628 | | Etotal =619.251 grad(E)=0.644 E(BOND)=113.104 E(ANGL)=100.450 | | E(DIHE)=25.918 E(IMPR)=15.127 E(VDW )=323.611 E(ELEC)=790.958 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=9.547 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 739798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3428.124 E(kin)=8799.076 temperature=501.177 | | Etotal =-12227.200 grad(E)=36.301 E(BOND)=3297.875 E(ANGL)=2724.899 | | E(DIHE)=1837.480 E(IMPR)=195.563 E(VDW )=691.832 E(ELEC)=-21073.353 | | E(HARM)=0.000 E(CDIH)=15.430 E(NCS )=0.000 E(NOE )=83.076 | | 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)=-3530.659 E(kin)=8760.041 temperature=498.953 | | Etotal =-12290.700 grad(E)=36.178 E(BOND)=3317.265 E(ANGL)=2697.560 | | E(DIHE)=1824.449 E(IMPR)=192.928 E(VDW )=630.498 E(ELEC)=-21064.159 | | E(HARM)=0.000 E(CDIH)=19.664 E(NCS )=0.000 E(NOE )=91.093 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.847 E(kin)=43.613 temperature=2.484 | | Etotal =78.582 grad(E)=0.273 E(BOND)=58.111 E(ANGL)=48.350 | | E(DIHE)=7.917 E(IMPR)=7.148 E(VDW )=59.082 E(ELEC)=44.450 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=11.497 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3952.352 E(kin)=8754.888 temperature=498.660 | | Etotal =-12707.239 grad(E)=35.911 E(BOND)=3301.364 E(ANGL)=2629.523 | | E(DIHE)=1861.284 E(IMPR)=183.042 E(VDW )=715.081 E(ELEC)=-21514.060 | | E(HARM)=0.000 E(CDIH)=22.032 E(NCS )=0.000 E(NOE )=94.495 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=648.925 E(kin)=79.552 temperature=4.531 | | Etotal =610.018 grad(E)=0.632 E(BOND)=110.700 E(ANGL)=99.617 | | E(DIHE)=26.846 E(IMPR)=14.983 E(VDW )=314.986 E(ELEC)=775.616 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=9.710 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3611.391 E(kin)=8882.215 temperature=505.912 | | Etotal =-12493.606 grad(E)=35.765 E(BOND)=3245.741 E(ANGL)=2612.530 | | E(DIHE)=1812.013 E(IMPR)=178.362 E(VDW )=652.871 E(ELEC)=-21117.757 | | E(HARM)=0.000 E(CDIH)=13.986 E(NCS )=0.000 E(NOE )=108.647 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3503.314 E(kin)=8803.051 temperature=501.403 | | Etotal =-12306.365 grad(E)=36.155 E(BOND)=3310.275 E(ANGL)=2682.952 | | E(DIHE)=1832.171 E(IMPR)=193.196 E(VDW )=668.182 E(ELEC)=-21107.202 | | E(HARM)=0.000 E(CDIH)=18.987 E(NCS )=0.000 E(NOE )=95.075 | | 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 50 steps ----------------------- | E(kin)+E(total)=72.600 E(kin)=61.859 temperature=3.523 | | Etotal =99.028 grad(E)=0.328 E(BOND)=53.030 E(ANGL)=53.222 | | E(DIHE)=15.248 E(IMPR)=7.828 E(VDW )=28.550 E(ELEC)=33.713 | | E(HARM)=0.000 E(CDIH)=5.015 E(NCS )=0.000 E(NOE )=6.588 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3927.405 E(kin)=8757.563 temperature=498.812 | | Etotal =-12684.968 grad(E)=35.925 E(BOND)=3301.859 E(ANGL)=2632.491 | | E(DIHE)=1859.667 E(IMPR)=183.606 E(VDW )=712.476 E(ELEC)=-21491.457 | | E(HARM)=0.000 E(CDIH)=21.863 E(NCS )=0.000 E(NOE )=94.527 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=639.204 E(kin)=79.443 temperature=4.525 | | Etotal =600.354 grad(E)=0.622 E(BOND)=108.324 E(ANGL)=98.384 | | E(DIHE)=27.167 E(IMPR)=14.860 E(VDW )=306.374 E(ELEC)=759.545 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=9.564 | | 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 744657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3587.459 E(kin)=8832.549 temperature=503.083 | | Etotal =-12420.008 grad(E)=35.803 E(BOND)=3238.207 E(ANGL)=2644.226 | | E(DIHE)=1845.556 E(IMPR)=184.917 E(VDW )=641.507 E(ELEC)=-21087.767 | | E(HARM)=0.000 E(CDIH)=27.937 E(NCS )=0.000 E(NOE )=85.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3625.454 E(kin)=8773.577 temperature=499.724 | | Etotal =-12399.031 grad(E)=36.090 E(BOND)=3299.042 E(ANGL)=2615.746 | | E(DIHE)=1839.679 E(IMPR)=182.706 E(VDW )=659.099 E(ELEC)=-21110.199 | | E(HARM)=0.000 E(CDIH)=21.091 E(NCS )=0.000 E(NOE )=93.807 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.343 E(kin)=58.849 temperature=3.352 | | Etotal =70.350 grad(E)=0.270 E(BOND)=50.909 E(ANGL)=50.005 | | E(DIHE)=11.069 E(IMPR)=5.214 E(VDW )=19.124 E(ELEC)=30.232 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=7.680 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3911.513 E(kin)=8758.406 temperature=498.860 | | Etotal =-12669.919 grad(E)=35.934 E(BOND)=3301.711 E(ANGL)=2631.610 | | E(DIHE)=1858.615 E(IMPR)=183.559 E(VDW )=709.666 E(ELEC)=-21471.391 | | E(HARM)=0.000 E(CDIH)=21.822 E(NCS )=0.000 E(NOE )=94.489 | | 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 950 steps ----------------------- | E(kin)+E(total)=625.877 E(kin)=78.575 temperature=4.475 | | Etotal =588.041 grad(E)=0.609 E(BOND)=106.081 E(ANGL)=96.517 | | E(DIHE)=26.937 E(IMPR)=14.515 E(VDW )=298.473 E(ELEC)=744.204 | | E(HARM)=0.000 E(CDIH)=5.640 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 745677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3623.351 E(kin)=8787.577 temperature=500.522 | | Etotal =-12410.928 grad(E)=35.865 E(BOND)=3251.306 E(ANGL)=2646.707 | | E(DIHE)=1793.457 E(IMPR)=191.894 E(VDW )=614.863 E(ELEC)=-21021.065 | | E(HARM)=0.000 E(CDIH)=17.376 E(NCS )=0.000 E(NOE )=94.534 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3582.076 E(kin)=8782.253 temperature=500.219 | | Etotal =-12364.329 grad(E)=36.137 E(BOND)=3311.219 E(ANGL)=2613.346 | | E(DIHE)=1826.301 E(IMPR)=175.707 E(VDW )=628.208 E(ELEC)=-21034.357 | | E(HARM)=0.000 E(CDIH)=21.250 E(NCS )=0.000 E(NOE )=93.996 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.823 E(kin)=50.754 temperature=2.891 | | Etotal =56.334 grad(E)=0.232 E(BOND)=50.635 E(ANGL)=39.767 | | E(DIHE)=15.762 E(IMPR)=6.127 E(VDW )=14.732 E(ELEC)=39.970 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=8.547 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-3895.041 E(kin)=8759.598 temperature=498.928 | | Etotal =-12654.640 grad(E)=35.944 E(BOND)=3302.186 E(ANGL)=2630.696 | | E(DIHE)=1856.999 E(IMPR)=183.166 E(VDW )=705.593 E(ELEC)=-21449.539 | | E(HARM)=0.000 E(CDIH)=21.793 E(NCS )=0.000 E(NOE )=94.464 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=614.272 E(kin)=77.596 temperature=4.420 | | Etotal =577.145 grad(E)=0.598 E(BOND)=104.034 E(ANGL)=94.576 | | E(DIHE)=27.411 E(IMPR)=14.316 E(VDW )=291.475 E(ELEC)=731.642 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=9.432 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3599.397 E(kin)=8788.465 temperature=500.572 | | Etotal =-12387.861 grad(E)=35.753 E(BOND)=3291.537 E(ANGL)=2599.598 | | E(DIHE)=1835.478 E(IMPR)=177.116 E(VDW )=525.316 E(ELEC)=-20923.104 | | E(HARM)=0.000 E(CDIH)=19.337 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3633.909 E(kin)=8775.551 temperature=499.837 | | Etotal =-12409.461 grad(E)=35.994 E(BOND)=3272.725 E(ANGL)=2638.568 | | E(DIHE)=1830.167 E(IMPR)=192.162 E(VDW )=539.804 E(ELEC)=-20998.160 | | E(HARM)=0.000 E(CDIH)=22.025 E(NCS )=0.000 E(NOE )=93.249 | | 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)=27.542 E(kin)=67.221 temperature=3.829 | | Etotal =68.937 grad(E)=0.274 E(BOND)=48.949 E(ANGL)=40.877 | | E(DIHE)=17.661 E(IMPR)=6.987 E(VDW )=46.913 E(ELEC)=62.052 | | E(HARM)=0.000 E(CDIH)=5.023 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3882.606 E(kin)=8760.358 temperature=498.971 | | Etotal =-12642.964 grad(E)=35.946 E(BOND)=3300.783 E(ANGL)=2631.071 | | E(DIHE)=1855.721 E(IMPR)=183.595 E(VDW )=697.699 E(ELEC)=-21428.045 | | E(HARM)=0.000 E(CDIH)=21.804 E(NCS )=0.000 E(NOE )=94.407 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=602.072 E(kin)=77.208 temperature=4.398 | | Etotal =565.851 grad(E)=0.586 E(BOND)=102.280 E(ANGL)=92.742 | | E(DIHE)=27.624 E(IMPR)=14.184 E(VDW )=286.816 E(ELEC)=720.578 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=9.259 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3514.203 E(kin)=8630.982 temperature=491.602 | | Etotal =-12145.185 grad(E)=36.356 E(BOND)=3349.619 E(ANGL)=2715.988 | | E(DIHE)=1829.714 E(IMPR)=197.111 E(VDW )=535.736 E(ELEC)=-20873.024 | | E(HARM)=0.000 E(CDIH)=11.725 E(NCS )=0.000 E(NOE )=87.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3528.277 E(kin)=8765.659 temperature=499.273 | | Etotal =-12293.936 grad(E)=36.085 E(BOND)=3289.079 E(ANGL)=2637.997 | | E(DIHE)=1843.543 E(IMPR)=186.811 E(VDW )=513.834 E(ELEC)=-20885.266 | | E(HARM)=0.000 E(CDIH)=22.946 E(NCS )=0.000 E(NOE )=97.121 | | 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)=43.116 E(kin)=74.801 temperature=4.261 | | Etotal =80.943 grad(E)=0.367 E(BOND)=49.233 E(ANGL)=46.779 | | E(DIHE)=10.447 E(IMPR)=5.966 E(VDW )=14.124 E(ELEC)=55.118 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=11.988 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3866.500 E(kin)=8760.599 temperature=498.985 | | Etotal =-12627.099 grad(E)=35.952 E(BOND)=3300.251 E(ANGL)=2631.386 | | E(DIHE)=1855.168 E(IMPR)=183.741 E(VDW )=689.341 E(ELEC)=-21403.373 | | E(HARM)=0.000 E(CDIH)=21.856 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 1100 steps ----------------------- | E(kin)+E(total)=592.913 E(kin)=77.109 temperature=4.392 | | Etotal =557.868 grad(E)=0.579 E(BOND)=100.507 E(ANGL)=91.168 | | E(DIHE)=27.199 E(IMPR)=13.932 E(VDW )=282.843 E(ELEC)=713.129 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=9.417 | | 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 746599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3464.181 E(kin)=8762.854 temperature=499.114 | | Etotal =-12227.034 grad(E)=36.261 E(BOND)=3264.970 E(ANGL)=2675.075 | | E(DIHE)=1830.645 E(IMPR)=188.708 E(VDW )=577.116 E(ELEC)=-20867.553 | | E(HARM)=0.000 E(CDIH)=18.639 E(NCS )=0.000 E(NOE )=85.367 | | 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)=-3452.619 E(kin)=8776.132 temperature=499.870 | | Etotal =-12228.751 grad(E)=36.150 E(BOND)=3299.928 E(ANGL)=2603.545 | | E(DIHE)=1830.845 E(IMPR)=186.957 E(VDW )=559.612 E(ELEC)=-20824.386 | | E(HARM)=0.000 E(CDIH)=20.974 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)=23.476 E(kin)=57.349 temperature=3.266 | | Etotal =59.333 grad(E)=0.316 E(BOND)=51.488 E(ANGL)=51.911 | | E(DIHE)=9.976 E(IMPR)=6.519 E(VDW )=21.677 E(ELEC)=34.213 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=10.905 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3848.506 E(kin)=8761.274 temperature=499.024 | | Etotal =-12609.780 grad(E)=35.961 E(BOND)=3300.237 E(ANGL)=2630.176 | | E(DIHE)=1854.110 E(IMPR)=183.881 E(VDW )=683.701 E(ELEC)=-21378.200 | | E(HARM)=0.000 E(CDIH)=21.818 E(NCS )=0.000 E(NOE )=94.497 | | 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 1150 steps ----------------------- | E(kin)+E(total)=586.011 E(kin)=76.422 temperature=4.353 | | Etotal =551.759 grad(E)=0.572 E(BOND)=98.883 E(ANGL)=89.998 | | E(DIHE)=27.139 E(IMPR)=13.709 E(VDW )=277.925 E(ELEC)=707.413 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=9.488 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3519.656 E(kin)=8741.997 temperature=497.926 | | Etotal =-12261.653 grad(E)=36.279 E(BOND)=3272.726 E(ANGL)=2696.543 | | E(DIHE)=1857.987 E(IMPR)=183.810 E(VDW )=610.054 E(ELEC)=-20988.550 | | E(HARM)=0.000 E(CDIH)=19.726 E(NCS )=0.000 E(NOE )=86.051 | | 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)=-3524.550 E(kin)=8784.919 temperature=500.370 | | Etotal =-12309.470 grad(E)=36.087 E(BOND)=3287.593 E(ANGL)=2606.395 | | E(DIHE)=1839.472 E(IMPR)=185.584 E(VDW )=640.563 E(ELEC)=-20979.446 | | E(HARM)=0.000 E(CDIH)=19.842 E(NCS )=0.000 E(NOE )=90.527 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.276 E(kin)=50.214 temperature=2.860 | | Etotal =56.825 grad(E)=0.265 E(BOND)=61.628 E(ANGL)=44.488 | | E(DIHE)=6.721 E(IMPR)=6.541 E(VDW )=30.733 E(ELEC)=47.264 | | E(HARM)=0.000 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=3.809 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3835.007 E(kin)=8762.260 temperature=499.080 | | Etotal =-12597.267 grad(E)=35.966 E(BOND)=3299.711 E(ANGL)=2629.185 | | E(DIHE)=1853.500 E(IMPR)=183.952 E(VDW )=681.903 E(ELEC)=-21361.585 | | E(HARM)=0.000 E(CDIH)=21.736 E(NCS )=0.000 E(NOE )=94.332 | | E(COUP)=0.000 E(CARB)=0.000 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)=577.361 E(kin)=75.659 temperature=4.309 | | Etotal =543.589 grad(E)=0.563 E(BOND)=97.647 E(ANGL)=88.698 | | E(DIHE)=26.764 E(IMPR)=13.491 E(VDW )=272.282 E(ELEC)=697.155 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=9.354 | | 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 747587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3428.401 E(kin)=8781.076 temperature=500.151 | | Etotal =-12209.477 grad(E)=36.311 E(BOND)=3282.788 E(ANGL)=2640.211 | | E(DIHE)=1847.073 E(IMPR)=183.838 E(VDW )=675.613 E(ELEC)=-20968.970 | | E(HARM)=0.000 E(CDIH)=34.717 E(NCS )=0.000 E(NOE )=95.255 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3532.429 E(kin)=8767.370 temperature=499.371 | | Etotal =-12299.799 grad(E)=36.114 E(BOND)=3285.253 E(ANGL)=2616.873 | | E(DIHE)=1843.551 E(IMPR)=196.989 E(VDW )=619.075 E(ELEC)=-20990.955 | | E(HARM)=0.000 E(CDIH)=25.840 E(NCS )=0.000 E(NOE )=103.575 | | 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)=41.058 E(kin)=61.791 temperature=3.519 | | Etotal =76.974 grad(E)=0.161 E(BOND)=45.293 E(ANGL)=38.533 | | E(DIHE)=13.082 E(IMPR)=6.385 E(VDW )=36.572 E(ELEC)=41.562 | | E(HARM)=0.000 E(CDIH)=7.832 E(NCS )=0.000 E(NOE )=7.801 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3822.904 E(kin)=8762.464 temperature=499.091 | | Etotal =-12585.368 grad(E)=35.972 E(BOND)=3299.132 E(ANGL)=2628.692 | | E(DIHE)=1853.102 E(IMPR)=184.473 E(VDW )=679.390 E(ELEC)=-21346.760 | | E(HARM)=0.000 E(CDIH)=21.900 E(NCS )=0.000 E(NOE )=94.701 | | 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 1250 steps ----------------------- | E(kin)+E(total)=568.854 E(kin)=75.160 temperature=4.281 | | Etotal =536.008 grad(E)=0.553 E(BOND)=96.144 E(ANGL)=87.280 | | E(DIHE)=26.425 E(IMPR)=13.524 E(VDW )=267.165 E(ELEC)=686.970 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=9.472 | | 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 747206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3422.982 E(kin)=8758.265 temperature=498.852 | | Etotal =-12181.247 grad(E)=36.186 E(BOND)=3307.841 E(ANGL)=2605.657 | | E(DIHE)=1862.257 E(IMPR)=193.118 E(VDW )=639.482 E(ELEC)=-20914.091 | | E(HARM)=0.000 E(CDIH)=18.872 E(NCS )=0.000 E(NOE )=105.617 | | 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)=-3465.635 E(kin)=8776.549 temperature=499.894 | | Etotal =-12242.184 grad(E)=36.248 E(BOND)=3306.193 E(ANGL)=2597.200 | | E(DIHE)=1837.919 E(IMPR)=191.895 E(VDW )=670.151 E(ELEC)=-20965.438 | | E(HARM)=0.000 E(CDIH)=18.663 E(NCS )=0.000 E(NOE )=101.232 | | 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)=29.556 E(kin)=49.135 temperature=2.799 | | Etotal =53.623 grad(E)=0.131 E(BOND)=39.022 E(ANGL)=38.311 | | E(DIHE)=15.262 E(IMPR)=5.730 E(VDW )=25.640 E(ELEC)=34.775 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=5.133 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3809.163 E(kin)=8763.006 temperature=499.122 | | Etotal =-12572.169 grad(E)=35.983 E(BOND)=3299.404 E(ANGL)=2627.481 | | E(DIHE)=1852.518 E(IMPR)=184.759 E(VDW )=679.035 E(ELEC)=-21332.094 | | E(HARM)=0.000 E(CDIH)=21.775 E(NCS )=0.000 E(NOE )=94.953 | | 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 1300 steps ----------------------- | E(kin)+E(total)=562.053 E(kin)=74.377 temperature=4.236 | | Etotal =529.831 grad(E)=0.545 E(BOND)=94.597 E(ANGL)=86.127 | | E(DIHE)=26.247 E(IMPR)=13.385 E(VDW )=262.031 E(ELEC)=677.643 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=9.427 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3459.578 E(kin)=8789.104 temperature=500.609 | | Etotal =-12248.682 grad(E)=36.424 E(BOND)=3314.262 E(ANGL)=2633.226 | | E(DIHE)=1825.683 E(IMPR)=187.843 E(VDW )=600.857 E(ELEC)=-20929.512 | | E(HARM)=0.000 E(CDIH)=21.872 E(NCS )=0.000 E(NOE )=97.087 | | 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)=-3480.308 E(kin)=8785.849 temperature=500.423 | | Etotal =-12266.157 grad(E)=36.220 E(BOND)=3295.355 E(ANGL)=2561.421 | | E(DIHE)=1863.909 E(IMPR)=188.763 E(VDW )=540.917 E(ELEC)=-20826.854 | | E(HARM)=0.000 E(CDIH)=17.839 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)=34.016 E(kin)=46.357 temperature=2.640 | | Etotal =48.220 grad(E)=0.183 E(BOND)=38.780 E(ANGL)=50.567 | | E(DIHE)=15.124 E(IMPR)=4.204 E(VDW )=44.101 E(ELEC)=64.873 | | E(HARM)=0.000 E(CDIH)=6.455 E(NCS )=0.000 E(NOE )=12.997 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3796.983 E(kin)=8763.852 temperature=499.170 | | Etotal =-12560.835 grad(E)=35.992 E(BOND)=3299.254 E(ANGL)=2625.034 | | E(DIHE)=1852.940 E(IMPR)=184.907 E(VDW )=673.919 E(ELEC)=-21313.381 | | E(HARM)=0.000 E(CDIH)=21.630 E(NCS )=0.000 E(NOE )=94.861 | | 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 1350 steps ----------------------- | E(kin)+E(total)=555.070 E(kin)=73.657 temperature=4.195 | | Etotal =523.211 grad(E)=0.538 E(BOND)=93.131 E(ANGL)=85.986 | | E(DIHE)=26.010 E(IMPR)=13.181 E(VDW )=258.592 E(ELEC)=671.903 | | E(HARM)=0.000 E(CDIH)=5.809 E(NCS )=0.000 E(NOE )=9.594 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 743197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3580.432 E(kin)=8828.426 temperature=502.848 | | Etotal =-12408.859 grad(E)=35.825 E(BOND)=3310.445 E(ANGL)=2527.868 | | E(DIHE)=1826.093 E(IMPR)=191.820 E(VDW )=665.763 E(ELEC)=-21065.864 | | E(HARM)=0.000 E(CDIH)=28.941 E(NCS )=0.000 E(NOE )=106.076 | | 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)=-3487.885 E(kin)=8792.397 temperature=500.796 | | Etotal =-12280.282 grad(E)=36.165 E(BOND)=3288.396 E(ANGL)=2605.910 | | E(DIHE)=1815.784 E(IMPR)=189.345 E(VDW )=627.265 E(ELEC)=-20921.196 | | E(HARM)=0.000 E(CDIH)=19.972 E(NCS )=0.000 E(NOE )=94.243 | | 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)=38.938 E(kin)=50.335 temperature=2.867 | | Etotal =69.746 grad(E)=0.261 E(BOND)=41.301 E(ANGL)=33.582 | | E(DIHE)=7.471 E(IMPR)=7.891 E(VDW )=57.150 E(ELEC)=99.429 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=7.473 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3785.944 E(kin)=8764.871 temperature=499.229 | | Etotal =-12550.815 grad(E)=35.998 E(BOND)=3298.866 E(ANGL)=2624.351 | | E(DIHE)=1851.613 E(IMPR)=185.065 E(VDW )=672.253 E(ELEC)=-21299.374 | | E(HARM)=0.000 E(CDIH)=21.570 E(NCS )=0.000 E(NOE )=94.839 | | 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 1400 steps ----------------------- | E(kin)+E(total)=548.127 E(kin)=73.144 temperature=4.166 | | Etotal =516.582 grad(E)=0.532 E(BOND)=91.808 E(ANGL)=84.749 | | E(DIHE)=26.493 E(IMPR)=13.055 E(VDW )=254.309 E(ELEC)=664.063 | | E(HARM)=0.000 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=9.527 | | 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 741000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3400.030 E(kin)=8780.455 temperature=500.116 | | Etotal =-12180.485 grad(E)=35.993 E(BOND)=3374.669 E(ANGL)=2552.024 | | E(DIHE)=1831.290 E(IMPR)=197.343 E(VDW )=510.437 E(ELEC)=-20760.319 | | E(HARM)=0.000 E(CDIH)=18.750 E(NCS )=0.000 E(NOE )=95.320 | | 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)=-3475.355 E(kin)=8755.143 temperature=498.674 | | Etotal =-12230.498 grad(E)=36.167 E(BOND)=3271.826 E(ANGL)=2594.123 | | E(DIHE)=1833.054 E(IMPR)=190.333 E(VDW )=540.939 E(ELEC)=-20774.638 | | E(HARM)=0.000 E(CDIH)=21.657 E(NCS )=0.000 E(NOE )=92.207 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.138 E(kin)=46.288 temperature=2.636 | | Etotal =64.017 grad(E)=0.246 E(BOND)=57.606 E(ANGL)=38.806 | | E(DIHE)=4.426 E(IMPR)=5.586 E(VDW )=68.055 E(ELEC)=117.141 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=11.924 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-3775.234 E(kin)=8764.536 temperature=499.209 | | Etotal =-12539.770 grad(E)=36.004 E(BOND)=3297.934 E(ANGL)=2623.309 | | E(DIHE)=1850.973 E(IMPR)=185.247 E(VDW )=667.725 E(ELEC)=-21281.280 | | E(HARM)=0.000 E(CDIH)=21.573 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 1450 steps ----------------------- | E(kin)+E(total)=541.661 E(kin)=72.406 temperature=4.124 | | Etotal =511.089 grad(E)=0.526 E(BOND)=90.977 E(ANGL)=83.768 | | E(DIHE)=26.264 E(IMPR)=12.906 E(VDW )=251.350 E(ELEC)=659.859 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=9.631 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 739044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3505.872 E(kin)=8878.514 temperature=505.701 | | Etotal =-12384.386 grad(E)=35.711 E(BOND)=3211.266 E(ANGL)=2476.130 | | E(DIHE)=1856.165 E(IMPR)=181.355 E(VDW )=495.794 E(ELEC)=-20715.833 | | E(HARM)=0.000 E(CDIH)=17.438 E(NCS )=0.000 E(NOE )=93.299 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3474.660 E(kin)=8793.099 temperature=500.836 | | Etotal =-12267.758 grad(E)=36.128 E(BOND)=3267.967 E(ANGL)=2540.210 | | E(DIHE)=1849.300 E(IMPR)=192.243 E(VDW )=503.971 E(ELEC)=-20731.078 | | E(HARM)=0.000 E(CDIH)=17.345 E(NCS )=0.000 E(NOE )=92.285 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.679 E(kin)=58.677 temperature=3.342 | | Etotal =63.990 grad(E)=0.337 E(BOND)=50.124 E(ANGL)=46.490 | | E(DIHE)=6.444 E(IMPR)=11.294 E(VDW )=30.579 E(ELEC)=36.711 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=10.251 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-3765.215 E(kin)=8765.488 temperature=499.264 | | Etotal =-12530.703 grad(E)=36.008 E(BOND)=3296.935 E(ANGL)=2620.539 | | E(DIHE)=1850.918 E(IMPR)=185.480 E(VDW )=662.267 E(ELEC)=-21262.940 | | E(HARM)=0.000 E(CDIH)=21.432 E(NCS )=0.000 E(NOE )=94.666 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=535.327 E(kin)=72.173 temperature=4.111 | | Etotal =505.001 grad(E)=0.521 E(BOND)=90.075 E(ANGL)=84.129 | | E(DIHE)=25.851 E(IMPR)=12.917 E(VDW )=248.930 E(ELEC)=656.277 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=9.663 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 738175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3404.936 E(kin)=8762.452 temperature=499.091 | | Etotal =-12167.389 grad(E)=36.232 E(BOND)=3230.111 E(ANGL)=2560.753 | | E(DIHE)=1860.399 E(IMPR)=191.956 E(VDW )=562.429 E(ELEC)=-20661.471 | | E(HARM)=0.000 E(CDIH)=16.862 E(NCS )=0.000 E(NOE )=71.574 | | 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)=-3498.286 E(kin)=8764.730 temperature=499.220 | | Etotal =-12263.016 grad(E)=36.138 E(BOND)=3266.104 E(ANGL)=2553.241 | | E(DIHE)=1851.107 E(IMPR)=181.735 E(VDW )=485.098 E(ELEC)=-20706.210 | | E(HARM)=0.000 E(CDIH)=19.348 E(NCS )=0.000 E(NOE )=86.561 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.939 E(kin)=42.196 temperature=2.403 | | Etotal =64.637 grad(E)=0.176 E(BOND)=45.719 E(ANGL)=37.296 | | E(DIHE)=4.873 E(IMPR)=8.036 E(VDW )=50.680 E(ELEC)=42.656 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=6.913 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-3756.604 E(kin)=8765.463 temperature=499.262 | | Etotal =-12522.068 grad(E)=36.012 E(BOND)=3295.940 E(ANGL)=2618.368 | | E(DIHE)=1850.924 E(IMPR)=185.359 E(VDW )=656.552 E(ELEC)=-21244.981 | | E(HARM)=0.000 E(CDIH)=21.365 E(NCS )=0.000 E(NOE )=94.405 | | 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 1550 steps ----------------------- | E(kin)+E(total)=528.778 E(kin)=71.403 temperature=4.067 | | Etotal =499.170 grad(E)=0.514 E(BOND)=89.157 E(ANGL)=83.879 | | E(DIHE)=25.446 E(IMPR)=12.806 E(VDW )=247.042 E(ELEC)=653.101 | | E(HARM)=0.000 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=9.693 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 737469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3447.979 E(kin)=8853.538 temperature=504.279 | | Etotal =-12301.517 grad(E)=35.933 E(BOND)=3166.997 E(ANGL)=2526.105 | | E(DIHE)=1842.524 E(IMPR)=201.618 E(VDW )=527.315 E(ELEC)=-20694.724 | | E(HARM)=0.000 E(CDIH)=23.805 E(NCS )=0.000 E(NOE )=104.842 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3431.297 E(kin)=8785.858 temperature=500.424 | | Etotal =-12217.155 grad(E)=36.149 E(BOND)=3263.706 E(ANGL)=2550.659 | | E(DIHE)=1845.595 E(IMPR)=197.202 E(VDW )=512.393 E(ELEC)=-20701.587 | | E(HARM)=0.000 E(CDIH)=18.927 E(NCS )=0.000 E(NOE )=95.949 | | 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)=29.036 E(kin)=49.547 temperature=2.822 | | Etotal =54.505 grad(E)=0.200 E(BOND)=58.739 E(ANGL)=35.330 | | E(DIHE)=12.469 E(IMPR)=6.175 E(VDW )=19.112 E(ELEC)=42.014 | | E(HARM)=0.000 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=13.491 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-3746.438 E(kin)=8766.101 temperature=499.299 | | Etotal =-12512.539 grad(E)=36.016 E(BOND)=3294.933 E(ANGL)=2616.252 | | E(DIHE)=1850.757 E(IMPR)=185.730 E(VDW )=652.047 E(ELEC)=-21228.000 | | E(HARM)=0.000 E(CDIH)=21.289 E(NCS )=0.000 E(NOE )=94.453 | | 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 1600 steps ----------------------- | E(kin)+E(total)=523.544 E(kin)=70.911 temperature=4.039 | | Etotal =494.259 grad(E)=0.508 E(BOND)=88.543 E(ANGL)=83.627 | | E(DIHE)=25.159 E(IMPR)=12.818 E(VDW )=244.465 E(ELEC)=649.773 | | E(HARM)=0.000 E(CDIH)=5.758 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 | ------------------------------------------------------------------------------- NBONDS: found 737672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3473.198 E(kin)=8721.993 temperature=496.786 | | Etotal =-12195.191 grad(E)=36.199 E(BOND)=3262.170 E(ANGL)=2552.848 | | E(DIHE)=1802.187 E(IMPR)=190.407 E(VDW )=589.878 E(ELEC)=-20706.349 | | E(HARM)=0.000 E(CDIH)=16.047 E(NCS )=0.000 E(NOE )=97.621 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3479.227 E(kin)=8779.262 temperature=500.048 | | Etotal =-12258.489 grad(E)=36.039 E(BOND)=3259.209 E(ANGL)=2514.422 | | E(DIHE)=1818.368 E(IMPR)=193.497 E(VDW )=571.592 E(ELEC)=-20733.104 | | E(HARM)=0.000 E(CDIH)=18.326 E(NCS )=0.000 E(NOE )=99.201 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.179 E(kin)=50.733 temperature=2.890 | | Etotal =53.950 grad(E)=0.193 E(BOND)=52.874 E(ANGL)=37.974 | | E(DIHE)=16.848 E(IMPR)=5.323 E(VDW )=30.453 E(ELEC)=41.655 | | E(HARM)=0.000 E(CDIH)=5.905 E(NCS )=0.000 E(NOE )=6.953 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3738.341 E(kin)=8766.500 temperature=499.321 | | Etotal =-12504.841 grad(E)=36.017 E(BOND)=3293.850 E(ANGL)=2613.166 | | E(DIHE)=1849.776 E(IMPR)=185.965 E(VDW )=649.609 E(ELEC)=-21213.003 | | E(HARM)=0.000 E(CDIH)=21.199 E(NCS )=0.000 E(NOE )=94.597 | | 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 1650 steps ----------------------- | E(kin)+E(total)=517.603 E(kin)=70.421 temperature=4.011 | | Etotal =488.747 grad(E)=0.501 E(BOND)=87.889 E(ANGL)=84.439 | | E(DIHE)=25.558 E(IMPR)=12.726 E(VDW )=241.186 E(ELEC)=645.493 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=9.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3405.866 E(kin)=8760.842 temperature=498.999 | | Etotal =-12166.708 grad(E)=36.321 E(BOND)=3271.221 E(ANGL)=2565.387 | | E(DIHE)=1861.955 E(IMPR)=204.499 E(VDW )=575.097 E(ELEC)=-20746.479 | | E(HARM)=0.000 E(CDIH)=19.528 E(NCS )=0.000 E(NOE )=82.083 | | 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)=-3384.061 E(kin)=8772.235 temperature=499.648 | | Etotal =-12156.296 grad(E)=36.080 E(BOND)=3254.261 E(ANGL)=2572.537 | | E(DIHE)=1830.209 E(IMPR)=195.448 E(VDW )=576.137 E(ELEC)=-20693.871 | | E(HARM)=0.000 E(CDIH)=15.862 E(NCS )=0.000 E(NOE )=93.121 | | 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)=33.866 E(kin)=51.857 temperature=2.954 | | Etotal =52.226 grad(E)=0.230 E(BOND)=43.637 E(ANGL)=35.095 | | E(DIHE)=10.294 E(IMPR)=4.090 E(VDW )=13.672 E(ELEC)=42.535 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3727.921 E(kin)=8766.668 temperature=499.331 | | Etotal =-12494.589 grad(E)=36.019 E(BOND)=3292.686 E(ANGL)=2611.971 | | E(DIHE)=1849.200 E(IMPR)=186.244 E(VDW )=647.448 E(ELEC)=-21197.734 | | E(HARM)=0.000 E(CDIH)=21.042 E(NCS )=0.000 E(NOE )=94.554 | | E(COUP)=0.000 E(CARB)=0.000 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)=513.469 E(kin)=69.952 temperature=3.984 | | Etotal =485.176 grad(E)=0.495 E(BOND)=87.167 E(ANGL)=83.688 | | E(DIHE)=25.457 E(IMPR)=12.659 E(VDW )=237.948 E(ELEC)=641.991 | | E(HARM)=0.000 E(CDIH)=5.831 E(NCS )=0.000 E(NOE )=9.699 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 738222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3388.360 E(kin)=8762.713 temperature=499.106 | | Etotal =-12151.073 grad(E)=36.370 E(BOND)=3310.374 E(ANGL)=2620.421 | | E(DIHE)=1847.412 E(IMPR)=185.113 E(VDW )=452.867 E(ELEC)=-20670.115 | | E(HARM)=0.000 E(CDIH)=13.450 E(NCS )=0.000 E(NOE )=89.406 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3405.366 E(kin)=8777.056 temperature=499.923 | | Etotal =-12182.423 grad(E)=36.010 E(BOND)=3245.946 E(ANGL)=2602.963 | | E(DIHE)=1851.464 E(IMPR)=195.748 E(VDW )=486.264 E(ELEC)=-20680.272 | | E(HARM)=0.000 E(CDIH)=19.188 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 50 steps ----------------------- | E(kin)+E(total)=22.382 E(kin)=53.221 temperature=3.031 | | Etotal =56.587 grad(E)=0.286 E(BOND)=48.786 E(ANGL)=51.263 | | E(DIHE)=8.243 E(IMPR)=4.379 E(VDW )=43.052 E(ELEC)=44.130 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=13.857 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-3718.705 E(kin)=8766.965 temperature=499.348 | | Etotal =-12485.670 grad(E)=36.019 E(BOND)=3291.351 E(ANGL)=2611.714 | | E(DIHE)=1849.265 E(IMPR)=186.515 E(VDW )=642.842 E(ELEC)=-21182.950 | | E(HARM)=0.000 E(CDIH)=20.989 E(NCS )=0.000 E(NOE )=94.603 | | 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 1750 steps ----------------------- | E(kin)+E(total)=508.939 E(kin)=69.551 temperature=3.961 | | Etotal =481.110 grad(E)=0.490 E(BOND)=86.658 E(ANGL)=82.951 | | E(DIHE)=25.132 E(IMPR)=12.598 E(VDW )=236.168 E(ELEC)=638.643 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=9.846 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 739566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3424.117 E(kin)=8830.457 temperature=502.964 | | Etotal =-12254.573 grad(E)=35.925 E(BOND)=3217.866 E(ANGL)=2545.197 | | E(DIHE)=1823.910 E(IMPR)=189.769 E(VDW )=459.382 E(ELEC)=-20612.880 | | E(HARM)=0.000 E(CDIH)=25.656 E(NCS )=0.000 E(NOE )=96.526 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3414.303 E(kin)=8782.704 temperature=500.244 | | Etotal =-12197.007 grad(E)=36.010 E(BOND)=3254.282 E(ANGL)=2560.656 | | E(DIHE)=1837.697 E(IMPR)=184.638 E(VDW )=459.280 E(ELEC)=-20603.517 | | E(HARM)=0.000 E(CDIH)=17.072 E(NCS )=0.000 E(NOE )=92.886 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.084 E(kin)=68.864 temperature=3.922 | | Etotal =68.876 grad(E)=0.288 E(BOND)=57.370 E(ANGL)=49.202 | | E(DIHE)=11.688 E(IMPR)=4.145 E(VDW )=24.836 E(ELEC)=36.157 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=13.004 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-3710.250 E(kin)=8767.402 temperature=499.373 | | Etotal =-12477.652 grad(E)=36.018 E(BOND)=3290.321 E(ANGL)=2610.296 | | E(DIHE)=1848.943 E(IMPR)=186.463 E(VDW )=637.743 E(ELEC)=-21166.854 | | E(HARM)=0.000 E(CDIH)=20.880 E(NCS )=0.000 E(NOE )=94.555 | | 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 1800 steps ----------------------- | E(kin)+E(total)=504.324 E(kin)=69.580 temperature=3.963 | | Etotal =476.885 grad(E)=0.486 E(BOND)=86.195 E(ANGL)=82.628 | | E(DIHE)=24.930 E(IMPR)=12.445 E(VDW )=234.847 E(ELEC)=636.897 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=9.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3459.830 E(kin)=8847.757 temperature=503.949 | | Etotal =-12307.586 grad(E)=35.945 E(BOND)=3259.427 E(ANGL)=2472.265 | | E(DIHE)=1820.505 E(IMPR)=176.911 E(VDW )=582.126 E(ELEC)=-20722.235 | | E(HARM)=0.000 E(CDIH)=16.727 E(NCS )=0.000 E(NOE )=86.687 | | 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)=-3408.312 E(kin)=8784.270 temperature=500.333 | | Etotal =-12192.582 grad(E)=36.038 E(BOND)=3258.165 E(ANGL)=2554.930 | | E(DIHE)=1820.389 E(IMPR)=184.393 E(VDW )=530.449 E(ELEC)=-20655.423 | | E(HARM)=0.000 E(CDIH)=19.516 E(NCS )=0.000 E(NOE )=94.999 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.718 E(kin)=49.813 temperature=2.837 | | Etotal =55.542 grad(E)=0.222 E(BOND)=44.018 E(ANGL)=43.748 | | E(DIHE)=5.763 E(IMPR)=4.087 E(VDW )=31.733 E(ELEC)=52.091 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=13.972 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3702.089 E(kin)=8767.858 temperature=499.399 | | Etotal =-12469.947 grad(E)=36.019 E(BOND)=3289.452 E(ANGL)=2608.799 | | E(DIHE)=1848.172 E(IMPR)=186.407 E(VDW )=634.844 E(ELEC)=-21153.032 | | E(HARM)=0.000 E(CDIH)=20.844 E(NCS )=0.000 E(NOE )=94.567 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=499.879 E(kin)=69.174 temperature=3.940 | | Etotal =472.751 grad(E)=0.481 E(BOND)=85.488 E(ANGL)=82.312 | | E(DIHE)=25.041 E(IMPR)=12.299 E(VDW )=232.363 E(ELEC)=633.740 | | E(HARM)=0.000 E(CDIH)=5.809 E(NCS )=0.000 E(NOE )=10.081 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 744462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3508.808 E(kin)=8817.150 temperature=502.206 | | Etotal =-12325.959 grad(E)=35.767 E(BOND)=3225.092 E(ANGL)=2519.152 | | E(DIHE)=1806.756 E(IMPR)=182.091 E(VDW )=630.077 E(ELEC)=-20793.842 | | E(HARM)=0.000 E(CDIH)=23.054 E(NCS )=0.000 E(NOE )=81.663 | | 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)=-3487.431 E(kin)=8782.826 temperature=500.251 | | Etotal =-12270.257 grad(E)=35.976 E(BOND)=3256.733 E(ANGL)=2548.905 | | E(DIHE)=1809.899 E(IMPR)=184.173 E(VDW )=563.525 E(ELEC)=-20746.025 | | E(HARM)=0.000 E(CDIH)=20.593 E(NCS )=0.000 E(NOE )=91.940 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.986 E(kin)=53.409 temperature=3.042 | | Etotal =58.316 grad(E)=0.235 E(BOND)=43.695 E(ANGL)=46.031 | | E(DIHE)=7.225 E(IMPR)=6.901 E(VDW )=41.954 E(ELEC)=59.513 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=8.516 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3696.440 E(kin)=8768.252 temperature=499.421 | | Etotal =-12464.692 grad(E)=36.018 E(BOND)=3288.591 E(ANGL)=2607.223 | | E(DIHE)=1847.165 E(IMPR)=186.348 E(VDW )=632.967 E(ELEC)=-21142.321 | | E(HARM)=0.000 E(CDIH)=20.837 E(NCS )=0.000 E(NOE )=94.498 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=494.477 E(kin)=68.847 temperature=3.921 | | Etotal =467.678 grad(E)=0.476 E(BOND)=84.815 E(ANGL)=82.126 | | E(DIHE)=25.484 E(IMPR)=12.193 E(VDW )=229.670 E(ELEC)=628.805 | | E(HARM)=0.000 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=10.052 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3504.119 E(kin)=8681.662 temperature=494.489 | | Etotal =-12185.781 grad(E)=36.190 E(BOND)=3306.218 E(ANGL)=2566.533 | | E(DIHE)=1798.719 E(IMPR)=172.111 E(VDW )=598.519 E(ELEC)=-20753.764 | | E(HARM)=0.000 E(CDIH)=26.186 E(NCS )=0.000 E(NOE )=99.697 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3493.453 E(kin)=8775.190 temperature=499.816 | | Etotal =-12268.643 grad(E)=36.039 E(BOND)=3254.862 E(ANGL)=2555.726 | | E(DIHE)=1808.637 E(IMPR)=178.401 E(VDW )=588.518 E(ELEC)=-20768.046 | | E(HARM)=0.000 E(CDIH)=18.971 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.283 E(kin)=38.246 temperature=2.178 | | Etotal =42.102 grad(E)=0.199 E(BOND)=52.365 E(ANGL)=33.662 | | E(DIHE)=7.802 E(IMPR)=4.754 E(VDW )=37.799 E(ELEC)=41.689 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=6.912 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3691.236 E(kin)=8768.430 temperature=499.431 | | Etotal =-12459.666 grad(E)=36.018 E(BOND)=3287.726 E(ANGL)=2605.903 | | E(DIHE)=1846.177 E(IMPR)=186.145 E(VDW )=631.827 E(ELEC)=-21132.724 | | E(HARM)=0.000 E(CDIH)=20.789 E(NCS )=0.000 E(NOE )=94.493 | | 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 1950 steps ----------------------- | E(kin)+E(total)=489.161 E(kin)=68.243 temperature=3.887 | | Etotal =462.731 grad(E)=0.471 E(BOND)=84.308 E(ANGL)=81.652 | | E(DIHE)=25.912 E(IMPR)=12.125 E(VDW )=226.896 E(ELEC)=623.539 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=9.984 | | 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 747775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3453.058 E(kin)=8837.206 temperature=503.349 | | Etotal =-12290.264 grad(E)=35.914 E(BOND)=3199.581 E(ANGL)=2628.707 | | E(DIHE)=1817.024 E(IMPR)=181.829 E(VDW )=639.403 E(ELEC)=-20859.507 | | E(HARM)=0.000 E(CDIH)=16.776 E(NCS )=0.000 E(NOE )=85.923 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3476.162 E(kin)=8775.985 temperature=499.862 | | Etotal =-12252.147 grad(E)=35.987 E(BOND)=3243.960 E(ANGL)=2544.957 | | E(DIHE)=1808.508 E(IMPR)=175.430 E(VDW )=568.716 E(ELEC)=-20711.702 | | E(HARM)=0.000 E(CDIH)=21.471 E(NCS )=0.000 E(NOE )=96.514 | | 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)=27.952 E(kin)=57.987 temperature=3.303 | | Etotal =57.807 grad(E)=0.119 E(BOND)=51.729 E(ANGL)=52.102 | | E(DIHE)=6.921 E(IMPR)=6.594 E(VDW )=41.798 E(ELEC)=66.766 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=10.144 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-3685.859 E(kin)=8768.619 temperature=499.442 | | Etotal =-12454.478 grad(E)=36.017 E(BOND)=3286.632 E(ANGL)=2604.379 | | E(DIHE)=1845.235 E(IMPR)=185.877 E(VDW )=630.249 E(ELEC)=-21122.199 | | E(HARM)=0.000 E(CDIH)=20.806 E(NCS )=0.000 E(NOE )=94.543 | | 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 2000 steps ----------------------- | E(kin)+E(total)=484.194 E(kin)=68.016 temperature=3.874 | | Etotal =458.149 grad(E)=0.465 E(BOND)=83.927 E(ANGL)=81.601 | | E(DIHE)=26.276 E(IMPR)=12.133 E(VDW )=224.356 E(ELEC)=619.285 | | E(HARM)=0.000 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=9.993 | | E(COUP)=0.000 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] : 10.68185 -24.36089 -39.34997 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: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5890 SELRPN: 0 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 velocity [A/ps] : -0.06557 0.02177 -0.03459 ang. mom. [amu A/ps] : 142666.17645 141132.79336 129666.84688 kin. ener. [Kcal/mol] : 2.10079 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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 14968 exclusions, 5043 interactions(1-4) and 9925 GB exclusions NBONDS: found 749038 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)=-728.826 E(kin)=8855.388 temperature=504.384 | | Etotal =-9584.215 grad(E)=45.194 E(BOND)=4558.650 E(ANGL)=2691.605 | | E(DIHE)=3028.374 E(IMPR)=254.561 E(VDW )=639.403 E(ELEC)=-20859.507 | | E(HARM)=0.000 E(CDIH)=16.776 E(NCS )=0.000 E(NOE )=85.923 | | 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 749140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2092.736 E(kin)=8708.306 temperature=496.007 | | Etotal =-10801.042 grad(E)=40.277 E(BOND)=3401.783 E(ANGL)=2645.632 | | E(DIHE)=2882.039 E(IMPR)=225.042 E(VDW )=545.853 E(ELEC)=-20640.754 | | E(HARM)=0.000 E(CDIH)=30.670 E(NCS )=0.000 E(NOE )=108.693 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1838.179 E(kin)=8933.762 temperature=508.848 | | Etotal =-10771.941 grad(E)=39.920 E(BOND)=3422.680 E(ANGL)=2604.662 | | E(DIHE)=2916.127 E(IMPR)=235.770 E(VDW )=604.698 E(ELEC)=-20677.894 | | E(HARM)=0.000 E(CDIH)=21.923 E(NCS )=0.000 E(NOE )=100.093 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=321.691 E(kin)=260.475 temperature=14.836 | | Etotal =208.113 grad(E)=1.287 E(BOND)=154.540 E(ANGL)=73.342 | | E(DIHE)=45.316 E(IMPR)=9.821 E(VDW )=38.820 E(ELEC)=47.583 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=9.612 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2153.198 E(kin)=8735.965 temperature=497.582 | | Etotal =-10889.163 grad(E)=39.831 E(BOND)=3312.573 E(ANGL)=2591.597 | | E(DIHE)=2864.026 E(IMPR)=227.367 E(VDW )=538.417 E(ELEC)=-20529.764 | | E(HARM)=0.000 E(CDIH)=16.092 E(NCS )=0.000 E(NOE )=90.528 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2153.229 E(kin)=8787.309 temperature=500.507 | | Etotal =-10940.538 grad(E)=39.461 E(BOND)=3348.657 E(ANGL)=2548.304 | | E(DIHE)=2874.766 E(IMPR)=225.399 E(VDW )=515.638 E(ELEC)=-20584.270 | | E(HARM)=0.000 E(CDIH)=25.190 E(NCS )=0.000 E(NOE )=105.776 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.506 E(kin)=81.633 temperature=4.650 | | Etotal =85.072 grad(E)=0.441 E(BOND)=64.899 E(ANGL)=48.667 | | E(DIHE)=8.597 E(IMPR)=7.134 E(VDW )=24.353 E(ELEC)=42.724 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=12.790 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1995.704 E(kin)=8860.536 temperature=504.677 | | Etotal =-10856.240 grad(E)=39.691 E(BOND)=3385.669 E(ANGL)=2576.483 | | E(DIHE)=2895.447 E(IMPR)=230.585 E(VDW )=560.168 E(ELEC)=-20631.082 | | E(HARM)=0.000 E(CDIH)=23.556 E(NCS )=0.000 E(NOE )=102.935 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=277.890 E(kin)=206.440 temperature=11.758 | | Etotal =179.945 grad(E)=0.989 E(BOND)=124.165 E(ANGL)=68.321 | | E(DIHE)=38.618 E(IMPR)=10.028 E(VDW )=55.072 E(ELEC)=65.085 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=11.665 | | 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 744911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2223.728 E(kin)=8926.239 temperature=508.420 | | Etotal =-11149.967 grad(E)=38.862 E(BOND)=3206.525 E(ANGL)=2481.664 | | E(DIHE)=2886.414 E(IMPR)=231.053 E(VDW )=512.929 E(ELEC)=-20598.018 | | E(HARM)=0.000 E(CDIH)=26.946 E(NCS )=0.000 E(NOE )=102.520 | | 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)=-2209.002 E(kin)=8788.422 temperature=500.570 | | Etotal =-10997.425 grad(E)=39.324 E(BOND)=3333.753 E(ANGL)=2532.804 | | E(DIHE)=2874.941 E(IMPR)=227.143 E(VDW )=523.107 E(ELEC)=-20612.199 | | E(HARM)=0.000 E(CDIH)=23.977 E(NCS )=0.000 E(NOE )=99.049 | | 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)=35.522 E(kin)=72.933 temperature=4.154 | | Etotal =77.802 grad(E)=0.361 E(BOND)=62.008 E(ANGL)=45.820 | | E(DIHE)=10.739 E(IMPR)=8.868 E(VDW )=13.435 E(ELEC)=45.410 | | E(HARM)=0.000 E(CDIH)=7.020 E(NCS )=0.000 E(NOE )=10.154 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2066.803 E(kin)=8836.498 temperature=503.308 | | Etotal =-10903.301 grad(E)=39.568 E(BOND)=3368.363 E(ANGL)=2561.924 | | E(DIHE)=2888.611 E(IMPR)=229.438 E(VDW )=547.814 E(ELEC)=-20624.788 | | E(HARM)=0.000 E(CDIH)=23.697 E(NCS )=0.000 E(NOE )=101.640 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=249.024 E(kin)=177.032 temperature=10.083 | | Etotal =167.434 grad(E)=0.852 E(BOND)=110.266 E(ANGL)=65.082 | | E(DIHE)=33.558 E(IMPR)=9.792 E(VDW )=48.861 E(ELEC)=59.922 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=11.333 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2163.157 E(kin)=8711.505 temperature=496.189 | | Etotal =-10874.663 grad(E)=39.772 E(BOND)=3383.242 E(ANGL)=2479.926 | | E(DIHE)=2892.511 E(IMPR)=232.104 E(VDW )=584.181 E(ELEC)=-20580.023 | | E(HARM)=0.000 E(CDIH)=26.938 E(NCS )=0.000 E(NOE )=106.457 | | 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)=-2172.794 E(kin)=8769.911 temperature=499.516 | | Etotal =-10942.705 grad(E)=39.335 E(BOND)=3331.134 E(ANGL)=2520.657 | | E(DIHE)=2886.267 E(IMPR)=232.959 E(VDW )=507.931 E(ELEC)=-20545.578 | | E(HARM)=0.000 E(CDIH)=18.444 E(NCS )=0.000 E(NOE )=105.480 | | 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)=32.786 E(kin)=66.609 temperature=3.794 | | Etotal =65.654 grad(E)=0.217 E(BOND)=66.756 E(ANGL)=43.226 | | E(DIHE)=17.049 E(IMPR)=8.707 E(VDW )=20.621 E(ELEC)=53.505 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=14.442 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2093.301 E(kin)=8819.851 temperature=502.360 | | Etotal =-10913.152 grad(E)=39.510 E(BOND)=3359.056 E(ANGL)=2551.607 | | E(DIHE)=2888.025 E(IMPR)=230.318 E(VDW )=537.844 E(ELEC)=-20604.985 | | E(HARM)=0.000 E(CDIH)=22.384 E(NCS )=0.000 E(NOE )=102.600 | | 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 200 steps ----------------------- | E(kin)+E(total)=221.099 E(kin)=159.518 temperature=9.086 | | Etotal =149.648 grad(E)=0.752 E(BOND)=102.435 E(ANGL)=62.954 | | E(DIHE)=30.304 E(IMPR)=9.654 E(VDW )=46.852 E(ELEC)=67.713 | | E(HARM)=0.000 E(CDIH)=6.297 E(NCS )=0.000 E(NOE )=12.298 | | 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] : 10.68185 -24.36089 -39.34997 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 velocity [A/ps] : 0.03817 0.03233 -0.08804 ang. mom. [amu A/ps] : -92760.08021-214388.16551 8956.46888 kin. ener. [Kcal/mol] : 3.60863 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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)=-2536.119 E(kin)=8255.066 temperature=470.191 | | Etotal =-10791.184 grad(E)=39.103 E(BOND)=3312.850 E(ANGL)=2540.956 | | E(DIHE)=2892.511 E(IMPR)=324.945 E(VDW )=584.181 E(ELEC)=-20580.023 | | E(HARM)=0.000 E(CDIH)=26.938 E(NCS )=0.000 E(NOE )=106.457 | | 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 742207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3047.041 E(kin)=8382.241 temperature=477.435 | | Etotal =-11429.282 grad(E)=36.572 E(BOND)=2848.149 E(ANGL)=2373.486 | | E(DIHE)=2868.452 E(IMPR)=248.946 E(VDW )=539.137 E(ELEC)=-20438.315 | | E(HARM)=0.000 E(CDIH)=25.633 E(NCS )=0.000 E(NOE )=105.231 | | 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)=-2967.379 E(kin)=8400.520 temperature=478.476 | | Etotal =-11367.898 grad(E)=36.478 E(BOND)=2937.676 E(ANGL)=2362.891 | | E(DIHE)=2879.921 E(IMPR)=276.469 E(VDW )=556.871 E(ELEC)=-20509.616 | | E(HARM)=0.000 E(CDIH)=19.539 E(NCS )=0.000 E(NOE )=108.351 | | 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)=115.457 E(kin)=131.124 temperature=7.469 | | Etotal =95.606 grad(E)=0.627 E(BOND)=86.595 E(ANGL)=46.768 | | E(DIHE)=7.979 E(IMPR)=18.560 E(VDW )=54.939 E(ELEC)=79.680 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=8.967 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 743364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2976.060 E(kin)=8283.868 temperature=471.832 | | Etotal =-11259.928 grad(E)=36.603 E(BOND)=2930.090 E(ANGL)=2388.339 | | E(DIHE)=2884.630 E(IMPR)=264.795 E(VDW )=560.147 E(ELEC)=-20435.832 | | E(HARM)=0.000 E(CDIH)=31.350 E(NCS )=0.000 E(NOE )=116.553 | | 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)=-2991.131 E(kin)=8328.358 temperature=474.366 | | Etotal =-11319.488 grad(E)=36.437 E(BOND)=2917.763 E(ANGL)=2375.924 | | E(DIHE)=2873.329 E(IMPR)=255.378 E(VDW )=539.971 E(ELEC)=-20404.441 | | E(HARM)=0.000 E(CDIH)=19.308 E(NCS )=0.000 E(NOE )=103.279 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.031 E(kin)=65.504 temperature=3.731 | | Etotal =65.627 grad(E)=0.280 E(BOND)=57.720 E(ANGL)=34.709 | | E(DIHE)=9.578 E(IMPR)=13.220 E(VDW )=29.630 E(ELEC)=38.079 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=10.556 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2979.255 E(kin)=8364.439 temperature=476.421 | | Etotal =-11343.693 grad(E)=36.458 E(BOND)=2927.719 E(ANGL)=2369.408 | | E(DIHE)=2876.625 E(IMPR)=265.923 E(VDW )=548.421 E(ELEC)=-20457.028 | | E(HARM)=0.000 E(CDIH)=19.424 E(NCS )=0.000 E(NOE )=105.815 | | 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 100 steps ----------------------- | E(kin)+E(total)=86.138 E(kin)=109.745 temperature=6.251 | | Etotal =85.496 grad(E)=0.486 E(BOND)=74.258 E(ANGL)=41.695 | | E(DIHE)=9.411 E(IMPR)=19.257 E(VDW )=44.939 E(ELEC)=81.639 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=10.117 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3004.705 E(kin)=8500.025 temperature=484.143 | | Etotal =-11504.730 grad(E)=35.780 E(BOND)=2810.048 E(ANGL)=2322.461 | | E(DIHE)=2836.349 E(IMPR)=257.633 E(VDW )=526.951 E(ELEC)=-20406.279 | | E(HARM)=0.000 E(CDIH)=30.454 E(NCS )=0.000 E(NOE )=117.654 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2962.137 E(kin)=8347.195 temperature=475.439 | | Etotal =-11309.332 grad(E)=36.407 E(BOND)=2909.385 E(ANGL)=2387.953 | | E(DIHE)=2862.868 E(IMPR)=257.891 E(VDW )=517.819 E(ELEC)=-20372.027 | | E(HARM)=0.000 E(CDIH)=20.808 E(NCS )=0.000 E(NOE )=105.970 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.618 E(kin)=63.952 temperature=3.643 | | Etotal =71.976 grad(E)=0.450 E(BOND)=54.588 E(ANGL)=44.866 | | E(DIHE)=19.134 E(IMPR)=9.531 E(VDW )=41.999 E(ELEC)=45.745 | | E(HARM)=0.000 E(CDIH)=6.744 E(NCS )=0.000 E(NOE )=10.379 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2973.549 E(kin)=8358.691 temperature=476.093 | | Etotal =-11332.240 grad(E)=36.441 E(BOND)=2921.608 E(ANGL)=2375.589 | | E(DIHE)=2872.039 E(IMPR)=263.246 E(VDW )=538.221 E(ELEC)=-20428.695 | | E(HARM)=0.000 E(CDIH)=19.885 E(NCS )=0.000 E(NOE )=105.867 | | 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 150 steps ----------------------- | E(kin)+E(total)=71.365 E(kin)=97.256 temperature=5.539 | | Etotal =82.839 grad(E)=0.475 E(BOND)=68.878 E(ANGL)=43.662 | | E(DIHE)=14.938 E(IMPR)=17.083 E(VDW )=46.286 E(ELEC)=82.137 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=10.205 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2982.895 E(kin)=8395.653 temperature=478.199 | | Etotal =-11378.549 grad(E)=35.991 E(BOND)=2899.998 E(ANGL)=2364.681 | | E(DIHE)=2902.995 E(IMPR)=267.338 E(VDW )=439.717 E(ELEC)=-20382.962 | | E(HARM)=0.000 E(CDIH)=22.369 E(NCS )=0.000 E(NOE )=107.314 | | 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)=-2942.831 E(kin)=8334.336 temperature=474.706 | | Etotal =-11277.167 grad(E)=36.430 E(BOND)=2923.918 E(ANGL)=2370.784 | | E(DIHE)=2875.717 E(IMPR)=265.153 E(VDW )=500.806 E(ELEC)=-20333.082 | | E(HARM)=0.000 E(CDIH)=15.640 E(NCS )=0.000 E(NOE )=103.897 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.482 E(kin)=62.628 temperature=3.567 | | Etotal =71.213 grad(E)=0.435 E(BOND)=54.261 E(ANGL)=39.446 | | E(DIHE)=16.908 E(IMPR)=5.282 E(VDW )=38.078 E(ELEC)=46.428 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=11.290 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2965.869 E(kin)=8352.602 temperature=475.747 | | Etotal =-11318.471 grad(E)=36.438 E(BOND)=2922.186 E(ANGL)=2374.388 | | E(DIHE)=2872.959 E(IMPR)=263.723 E(VDW )=528.867 E(ELEC)=-20404.792 | | E(HARM)=0.000 E(CDIH)=18.824 E(NCS )=0.000 E(NOE )=105.374 | | 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 200 steps ----------------------- | E(kin)+E(total)=66.692 E(kin)=90.475 temperature=5.153 | | Etotal =83.566 grad(E)=0.465 E(BOND)=65.538 E(ANGL)=42.698 | | E(DIHE)=15.536 E(IMPR)=15.051 E(VDW )=47.241 E(ELEC)=85.515 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=10.522 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 velocity [A/ps] : -0.00805 0.01204 0.05270 ang. mom. [amu A/ps] :-289763.26323-294086.07717 53862.86118 kin. ener. [Kcal/mol] : 1.05138 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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)=-3296.807 E(kin)=7966.907 temperature=453.778 | | Etotal =-11263.714 grad(E)=35.541 E(BOND)=2844.480 E(ANGL)=2428.099 | | E(DIHE)=2902.995 E(IMPR)=374.273 E(VDW )=439.717 E(ELEC)=-20382.962 | | E(HARM)=0.000 E(CDIH)=22.369 E(NCS )=0.000 E(NOE )=107.314 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3819.491 E(kin)=7949.625 temperature=452.794 | | Etotal =-11769.116 grad(E)=34.014 E(BOND)=2598.630 E(ANGL)=2247.452 | | E(DIHE)=2872.891 E(IMPR)=282.798 E(VDW )=553.991 E(ELEC)=-20441.456 | | E(HARM)=0.000 E(CDIH)=16.710 E(NCS )=0.000 E(NOE )=99.868 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3689.699 E(kin)=7962.788 temperature=453.544 | | Etotal =-11652.488 grad(E)=34.155 E(BOND)=2691.377 E(ANGL)=2231.911 | | E(DIHE)=2883.736 E(IMPR)=309.846 E(VDW )=510.102 E(ELEC)=-20397.032 | | E(HARM)=0.000 E(CDIH)=16.130 E(NCS )=0.000 E(NOE )=101.443 | | 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 50 steps ----------------------- | E(kin)+E(total)=156.351 E(kin)=84.457 temperature=4.810 | | Etotal =123.878 grad(E)=0.339 E(BOND)=73.332 E(ANGL)=58.178 | | E(DIHE)=10.663 E(IMPR)=18.785 E(VDW )=43.186 E(ELEC)=71.757 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=12.320 | | 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 749413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3850.393 E(kin)=7746.299 temperature=441.213 | | Etotal =-11596.692 grad(E)=34.841 E(BOND)=2763.428 E(ANGL)=2271.281 | | E(DIHE)=2857.182 E(IMPR)=299.690 E(VDW )=598.048 E(ELEC)=-20508.149 | | E(HARM)=0.000 E(CDIH)=25.973 E(NCS )=0.000 E(NOE )=95.854 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3828.952 E(kin)=7902.200 temperature=450.093 | | Etotal =-11731.152 grad(E)=34.016 E(BOND)=2675.876 E(ANGL)=2215.006 | | E(DIHE)=2871.312 E(IMPR)=291.423 E(VDW )=552.418 E(ELEC)=-20454.453 | | E(HARM)=0.000 E(CDIH)=18.627 E(NCS )=0.000 E(NOE )=98.640 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.849 E(kin)=72.881 temperature=4.151 | | Etotal =75.599 grad(E)=0.381 E(BOND)=61.323 E(ANGL)=32.760 | | E(DIHE)=10.279 E(IMPR)=7.406 E(VDW )=31.087 E(ELEC)=53.684 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=10.395 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3759.326 E(kin)=7932.494 temperature=451.818 | | Etotal =-11691.820 grad(E)=34.086 E(BOND)=2683.626 E(ANGL)=2223.458 | | E(DIHE)=2877.524 E(IMPR)=300.635 E(VDW )=531.260 E(ELEC)=-20425.743 | | E(HARM)=0.000 E(CDIH)=17.378 E(NCS )=0.000 E(NOE )=100.042 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.927 E(kin)=84.499 temperature=4.813 | | Etotal =109.897 grad(E)=0.367 E(BOND)=68.037 E(ANGL)=47.962 | | E(DIHE)=12.177 E(IMPR)=16.991 E(VDW )=43.167 E(ELEC)=69.569 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=11.484 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3849.067 E(kin)=7869.552 temperature=448.233 | | Etotal =-11718.619 grad(E)=34.241 E(BOND)=2624.698 E(ANGL)=2239.744 | | E(DIHE)=2867.613 E(IMPR)=269.933 E(VDW )=495.103 E(ELEC)=-20308.943 | | E(HARM)=0.000 E(CDIH)=20.866 E(NCS )=0.000 E(NOE )=72.367 | | 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)=-3860.124 E(kin)=7901.878 temperature=450.074 | | Etotal =-11762.002 grad(E)=33.971 E(BOND)=2660.931 E(ANGL)=2224.294 | | E(DIHE)=2866.574 E(IMPR)=296.298 E(VDW )=567.817 E(ELEC)=-20498.989 | | E(HARM)=0.000 E(CDIH)=17.406 E(NCS )=0.000 E(NOE )=103.665 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.109 E(kin)=62.331 temperature=3.550 | | Etotal =68.934 grad(E)=0.319 E(BOND)=56.478 E(ANGL)=38.881 | | E(DIHE)=9.447 E(IMPR)=10.739 E(VDW )=74.237 E(ELEC)=93.351 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=13.163 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3792.925 E(kin)=7922.289 temperature=451.237 | | Etotal =-11715.214 grad(E)=34.048 E(BOND)=2676.061 E(ANGL)=2223.737 | | E(DIHE)=2873.874 E(IMPR)=299.189 E(VDW )=543.446 E(ELEC)=-20450.158 | | E(HARM)=0.000 E(CDIH)=17.387 E(NCS )=0.000 E(NOE )=101.250 | | 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 150 steps ----------------------- | E(kin)+E(total)=119.564 E(kin)=79.142 temperature=4.508 | | Etotal =103.587 grad(E)=0.356 E(BOND)=65.297 E(ANGL)=45.140 | | E(DIHE)=12.459 E(IMPR)=15.333 E(VDW )=58.106 E(ELEC)=85.578 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=12.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3795.844 E(kin)=7881.484 temperature=448.913 | | Etotal =-11677.327 grad(E)=34.026 E(BOND)=2648.139 E(ANGL)=2200.403 | | E(DIHE)=2867.454 E(IMPR)=288.035 E(VDW )=464.674 E(ELEC)=-20247.868 | | E(HARM)=0.000 E(CDIH)=14.776 E(NCS )=0.000 E(NOE )=87.059 | | 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)=-3843.941 E(kin)=7893.811 temperature=449.615 | | Etotal =-11737.752 grad(E)=33.975 E(BOND)=2654.353 E(ANGL)=2206.368 | | E(DIHE)=2865.779 E(IMPR)=286.678 E(VDW )=458.176 E(ELEC)=-20326.609 | | E(HARM)=0.000 E(CDIH)=17.426 E(NCS )=0.000 E(NOE )=100.076 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.639 E(kin)=60.334 temperature=3.437 | | Etotal =67.010 grad(E)=0.334 E(BOND)=51.047 E(ANGL)=47.554 | | E(DIHE)=5.035 E(IMPR)=10.022 E(VDW )=27.704 E(ELEC)=45.769 | | E(HARM)=0.000 E(CDIH)=4.089 E(NCS )=0.000 E(NOE )=12.562 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3805.679 E(kin)=7915.169 temperature=450.831 | | Etotal =-11720.849 grad(E)=34.029 E(BOND)=2670.634 E(ANGL)=2219.395 | | E(DIHE)=2871.850 E(IMPR)=296.062 E(VDW )=522.128 E(ELEC)=-20419.271 | | E(HARM)=0.000 E(CDIH)=17.397 E(NCS )=0.000 E(NOE )=100.956 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.840 E(kin)=75.892 temperature=4.323 | | Etotal =96.257 grad(E)=0.352 E(BOND)=62.750 E(ANGL)=46.370 | | E(DIHE)=11.621 E(IMPR)=15.191 E(VDW )=63.933 E(ELEC)=94.225 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=12.294 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 velocity [A/ps] : 0.01574 -0.01489 -0.02446 ang. mom. [amu A/ps] : -34248.08728 218380.01976 84656.62198 kin. ener. [Kcal/mol] : 0.37584 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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)=-3941.434 E(kin)=7609.632 temperature=433.429 | | Etotal =-11551.066 grad(E)=33.700 E(BOND)=2600.718 E(ANGL)=2258.871 | | E(DIHE)=2867.454 E(IMPR)=403.249 E(VDW )=464.674 E(ELEC)=-20247.868 | | E(HARM)=0.000 E(CDIH)=14.776 E(NCS )=0.000 E(NOE )=87.059 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4600.437 E(kin)=7529.912 temperature=428.888 | | Etotal =-12130.349 grad(E)=32.446 E(BOND)=2470.037 E(ANGL)=2044.046 | | E(DIHE)=2878.616 E(IMPR)=311.123 E(VDW )=537.921 E(ELEC)=-20482.506 | | E(HARM)=0.000 E(CDIH)=18.306 E(NCS )=0.000 E(NOE )=92.108 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4361.763 E(kin)=7539.701 temperature=429.445 | | Etotal =-11901.464 grad(E)=32.951 E(BOND)=2535.684 E(ANGL)=2155.343 | | E(DIHE)=2869.122 E(IMPR)=333.807 E(VDW )=465.213 E(ELEC)=-20377.146 | | E(HARM)=0.000 E(CDIH)=16.183 E(NCS )=0.000 E(NOE )=100.331 | | 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)=191.672 E(kin)=61.485 temperature=3.502 | | Etotal =163.167 grad(E)=0.327 E(BOND)=47.648 E(ANGL)=62.911 | | E(DIHE)=8.657 E(IMPR)=25.653 E(VDW )=28.599 E(ELEC)=84.544 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=10.738 | | 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 751598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4764.932 E(kin)=7456.014 temperature=424.679 | | Etotal =-12220.946 grad(E)=32.550 E(BOND)=2473.970 E(ANGL)=2034.942 | | E(DIHE)=2879.693 E(IMPR)=330.988 E(VDW )=500.830 E(ELEC)=-20548.586 | | E(HARM)=0.000 E(CDIH)=16.670 E(NCS )=0.000 E(NOE )=90.547 | | 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)=-4646.279 E(kin)=7481.321 temperature=426.120 | | Etotal =-12127.599 grad(E)=32.597 E(BOND)=2501.928 E(ANGL)=2079.128 | | E(DIHE)=2870.874 E(IMPR)=324.796 E(VDW )=529.849 E(ELEC)=-20549.181 | | E(HARM)=0.000 E(CDIH)=15.942 E(NCS )=0.000 E(NOE )=99.064 | | 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 50 steps ----------------------- | E(kin)+E(total)=75.493 E(kin)=57.278 temperature=3.262 | | Etotal =98.756 grad(E)=0.191 E(BOND)=42.669 E(ANGL)=33.178 | | E(DIHE)=11.304 E(IMPR)=9.219 E(VDW )=23.179 E(ELEC)=74.607 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=8.919 | | 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)=-4504.021 E(kin)=7510.511 temperature=427.783 | | Etotal =-12014.532 grad(E)=32.774 E(BOND)=2518.806 E(ANGL)=2117.235 | | E(DIHE)=2869.998 E(IMPR)=329.302 E(VDW )=497.531 E(ELEC)=-20463.164 | | E(HARM)=0.000 E(CDIH)=16.062 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=203.608 E(kin)=66.201 temperature=3.771 | | Etotal =175.989 grad(E)=0.321 E(BOND)=48.274 E(ANGL)=63.099 | | E(DIHE)=10.106 E(IMPR)=19.795 E(VDW )=41.497 E(ELEC)=117.286 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=9.891 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4998.130 E(kin)=7397.523 temperature=421.347 | | Etotal =-12395.652 grad(E)=32.544 E(BOND)=2482.385 E(ANGL)=2005.617 | | E(DIHE)=2862.754 E(IMPR)=329.196 E(VDW )=606.667 E(ELEC)=-20801.318 | | E(HARM)=0.000 E(CDIH)=8.108 E(NCS )=0.000 E(NOE )=110.937 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4807.741 E(kin)=7489.287 temperature=426.574 | | Etotal =-12297.028 grad(E)=32.451 E(BOND)=2480.768 E(ANGL)=2035.762 | | E(DIHE)=2866.798 E(IMPR)=321.359 E(VDW )=582.844 E(ELEC)=-20703.249 | | E(HARM)=0.000 E(CDIH)=16.753 E(NCS )=0.000 E(NOE )=101.937 | | 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 50 steps ----------------------- | E(kin)+E(total)=80.879 E(kin)=55.159 temperature=3.142 | | Etotal =112.023 grad(E)=0.161 E(BOND)=49.291 E(ANGL)=35.251 | | E(DIHE)=9.085 E(IMPR)=11.185 E(VDW )=29.365 E(ELEC)=82.327 | | E(HARM)=0.000 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=4.378 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4605.261 E(kin)=7503.436 temperature=427.380 | | Etotal =-12108.697 grad(E)=32.666 E(BOND)=2506.127 E(ANGL)=2090.078 | | E(DIHE)=2868.931 E(IMPR)=326.654 E(VDW )=525.969 E(ELEC)=-20543.192 | | E(HARM)=0.000 E(CDIH)=16.293 E(NCS )=0.000 E(NOE )=100.444 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=224.314 E(kin)=63.530 temperature=3.619 | | Etotal =206.314 grad(E)=0.317 E(BOND)=51.817 E(ANGL)=67.406 | | E(DIHE)=9.893 E(IMPR)=17.803 E(VDW )=55.253 E(ELEC)=155.689 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=8.528 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4902.301 E(kin)=7393.071 temperature=421.094 | | Etotal =-12295.371 grad(E)=32.464 E(BOND)=2472.006 E(ANGL)=2097.740 | | E(DIHE)=2864.998 E(IMPR)=310.939 E(VDW )=582.082 E(ELEC)=-20729.459 | | E(HARM)=0.000 E(CDIH)=20.426 E(NCS )=0.000 E(NOE )=85.896 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4922.703 E(kin)=7450.315 temperature=424.354 | | Etotal =-12373.018 grad(E)=32.328 E(BOND)=2478.977 E(ANGL)=2048.222 | | E(DIHE)=2864.983 E(IMPR)=301.431 E(VDW )=602.441 E(ELEC)=-20781.894 | | E(HARM)=0.000 E(CDIH)=15.281 E(NCS )=0.000 E(NOE )=97.542 | | 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)=25.318 E(kin)=47.345 temperature=2.697 | | Etotal =45.072 grad(E)=0.252 E(BOND)=36.421 E(ANGL)=36.374 | | E(DIHE)=7.643 E(IMPR)=12.769 E(VDW )=25.821 E(ELEC)=45.212 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=10.484 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4684.621 E(kin)=7490.156 temperature=426.623 | | Etotal =-12174.777 grad(E)=32.582 E(BOND)=2499.339 E(ANGL)=2079.614 | | E(DIHE)=2867.944 E(IMPR)=320.348 E(VDW )=545.087 E(ELEC)=-20602.867 | | E(HARM)=0.000 E(CDIH)=16.040 E(NCS )=0.000 E(NOE )=99.718 | | 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 200 steps ----------------------- | E(kin)+E(total)=238.311 E(kin)=64.160 temperature=3.654 | | Etotal =213.382 grad(E)=0.336 E(BOND)=49.835 E(ANGL)=63.773 | | E(DIHE)=9.536 E(IMPR)=19.944 E(VDW )=59.606 E(ELEC)=171.388 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=9.143 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 velocity [A/ps] : 0.00832 -0.04420 0.01647 ang. mom. [amu A/ps] : 331729.42541 28031.01357 -1370.56780 kin. ener. [Kcal/mol] : 0.80718 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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)=-5144.005 E(kin)=7012.743 temperature=399.431 | | Etotal =-12156.749 grad(E)=32.222 E(BOND)=2429.020 E(ANGL)=2154.974 | | E(DIHE)=2864.998 E(IMPR)=435.314 E(VDW )=582.082 E(ELEC)=-20729.459 | | E(HARM)=0.000 E(CDIH)=20.426 E(NCS )=0.000 E(NOE )=85.896 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5751.890 E(kin)=7076.099 temperature=403.040 | | Etotal =-12827.989 grad(E)=31.401 E(BOND)=2316.752 E(ANGL)=1937.202 | | E(DIHE)=2872.721 E(IMPR)=316.882 E(VDW )=624.985 E(ELEC)=-21025.653 | | E(HARM)=0.000 E(CDIH)=17.947 E(NCS )=0.000 E(NOE )=111.175 | | 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)=-5483.475 E(kin)=7099.290 temperature=404.361 | | Etotal =-12582.765 grad(E)=31.447 E(BOND)=2376.637 E(ANGL)=1969.363 | | E(DIHE)=2878.305 E(IMPR)=330.683 E(VDW )=576.778 E(ELEC)=-20823.240 | | E(HARM)=0.000 E(CDIH)=16.518 E(NCS )=0.000 E(NOE )=92.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.534 E(kin)=41.566 temperature=2.367 | | Etotal =163.283 grad(E)=0.297 E(BOND)=49.395 E(ANGL)=48.428 | | E(DIHE)=8.622 E(IMPR)=23.840 E(VDW )=21.066 E(ELEC)=98.179 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=10.933 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5852.131 E(kin)=6988.597 temperature=398.056 | | Etotal =-12840.729 grad(E)=31.330 E(BOND)=2364.224 E(ANGL)=1905.784 | | E(DIHE)=2868.526 E(IMPR)=295.304 E(VDW )=700.959 E(ELEC)=-21096.080 | | E(HARM)=0.000 E(CDIH)=21.218 E(NCS )=0.000 E(NOE )=99.336 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5813.762 E(kin)=7032.552 temperature=400.559 | | Etotal =-12846.313 grad(E)=31.115 E(BOND)=2338.479 E(ANGL)=1898.701 | | E(DIHE)=2869.595 E(IMPR)=309.078 E(VDW )=676.044 E(ELEC)=-21052.370 | | E(HARM)=0.000 E(CDIH)=16.585 E(NCS )=0.000 E(NOE )=97.575 | | 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)=18.411 E(kin)=37.268 temperature=2.123 | | Etotal =38.299 grad(E)=0.192 E(BOND)=40.882 E(ANGL)=36.192 | | E(DIHE)=9.365 E(IMPR)=8.312 E(VDW )=34.763 E(ELEC)=59.843 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=8.612 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5648.618 E(kin)=7065.921 temperature=402.460 | | Etotal =-12714.539 grad(E)=31.281 E(BOND)=2357.558 E(ANGL)=1934.032 | | E(DIHE)=2873.950 E(IMPR)=319.881 E(VDW )=626.411 E(ELEC)=-20937.805 | | E(HARM)=0.000 E(CDIH)=16.552 E(NCS )=0.000 E(NOE )=94.882 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=206.574 E(kin)=51.689 temperature=2.944 | | Etotal =177.281 grad(E)=0.300 E(BOND)=49.190 E(ANGL)=55.461 | | E(DIHE)=9.999 E(IMPR)=20.866 E(VDW )=57.355 E(ELEC)=140.482 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=10.203 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5856.062 E(kin)=7044.374 temperature=401.233 | | Etotal =-12900.436 grad(E)=31.177 E(BOND)=2242.485 E(ANGL)=1974.914 | | E(DIHE)=2864.124 E(IMPR)=311.458 E(VDW )=615.515 E(ELEC)=-21028.599 | | E(HARM)=0.000 E(CDIH)=14.989 E(NCS )=0.000 E(NOE )=104.679 | | 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)=-5864.693 E(kin)=7024.162 temperature=400.081 | | Etotal =-12888.855 grad(E)=31.061 E(BOND)=2330.586 E(ANGL)=1907.184 | | E(DIHE)=2865.606 E(IMPR)=312.838 E(VDW )=694.017 E(ELEC)=-21114.735 | | E(HARM)=0.000 E(CDIH)=17.943 E(NCS )=0.000 E(NOE )=97.707 | | 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)=31.729 E(kin)=41.925 temperature=2.388 | | Etotal =47.542 grad(E)=0.110 E(BOND)=45.054 E(ANGL)=27.802 | | E(DIHE)=7.222 E(IMPR)=5.912 E(VDW )=29.996 E(ELEC)=67.875 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=5.791 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5720.643 E(kin)=7052.001 temperature=401.667 | | Etotal =-12772.645 grad(E)=31.208 E(BOND)=2348.567 E(ANGL)=1925.083 | | E(DIHE)=2871.169 E(IMPR)=317.533 E(VDW )=648.946 E(ELEC)=-20996.782 | | E(HARM)=0.000 E(CDIH)=17.015 E(NCS )=0.000 E(NOE )=95.824 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=197.887 E(kin)=52.484 temperature=2.989 | | Etotal =168.696 grad(E)=0.273 E(BOND)=49.511 E(ANGL)=49.683 | | E(DIHE)=9.976 E(IMPR)=17.690 E(VDW )=59.234 E(ELEC)=147.136 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=9.075 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5803.216 E(kin)=7041.399 temperature=401.063 | | Etotal =-12844.615 grad(E)=31.366 E(BOND)=2258.499 E(ANGL)=1953.800 | | E(DIHE)=2855.713 E(IMPR)=305.404 E(VDW )=500.162 E(ELEC)=-20842.683 | | E(HARM)=0.000 E(CDIH)=14.818 E(NCS )=0.000 E(NOE )=109.672 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5847.264 E(kin)=7016.658 temperature=399.654 | | Etotal =-12863.923 grad(E)=31.080 E(BOND)=2320.716 E(ANGL)=1921.909 | | E(DIHE)=2872.616 E(IMPR)=314.757 E(VDW )=574.214 E(ELEC)=-20980.660 | | E(HARM)=0.000 E(CDIH)=15.118 E(NCS )=0.000 E(NOE )=97.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.330 E(kin)=29.960 temperature=1.706 | | Etotal =45.051 grad(E)=0.158 E(BOND)=41.982 E(ANGL)=31.604 | | E(DIHE)=9.181 E(IMPR)=8.395 E(VDW )=28.195 E(ELEC)=62.975 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=6.601 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5752.298 E(kin)=7043.166 temperature=401.164 | | Etotal =-12795.464 grad(E)=31.176 E(BOND)=2341.605 E(ANGL)=1924.289 | | E(DIHE)=2871.530 E(IMPR)=316.839 E(VDW )=630.263 E(ELEC)=-20992.751 | | E(HARM)=0.000 E(CDIH)=16.541 E(NCS )=0.000 E(NOE )=96.220 | | 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 200 steps ----------------------- | E(kin)+E(total)=180.749 E(kin)=50.245 temperature=2.862 | | Etotal =153.014 grad(E)=0.256 E(BOND)=49.240 E(ANGL)=45.857 | | E(DIHE)=9.803 E(IMPR)=15.930 E(VDW )=62.269 E(ELEC)=131.442 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=8.551 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 velocity [A/ps] : 0.02477 0.03983 0.00082 ang. mom. [amu A/ps] : 121126.07850 41762.83452 -74453.30284 kin. ener. [Kcal/mol] : 0.77433 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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)=-6215.727 E(kin)=6491.188 temperature=369.724 | | Etotal =-12706.915 grad(E)=31.223 E(BOND)=2220.287 E(ANGL)=2007.550 | | E(DIHE)=2855.713 E(IMPR)=427.566 E(VDW )=500.162 E(ELEC)=-20842.683 | | E(HARM)=0.000 E(CDIH)=14.818 E(NCS )=0.000 E(NOE )=109.672 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6610.018 E(kin)=6645.970 temperature=378.540 | | Etotal =-13255.988 grad(E)=30.348 E(BOND)=2144.336 E(ANGL)=1827.166 | | E(DIHE)=2870.042 E(IMPR)=312.444 E(VDW )=618.998 E(ELEC)=-21125.351 | | E(HARM)=0.000 E(CDIH)=11.892 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6450.338 E(kin)=6635.123 temperature=377.923 | | Etotal =-13085.461 grad(E)=30.464 E(BOND)=2244.597 E(ANGL)=1852.663 | | E(DIHE)=2872.921 E(IMPR)=345.132 E(VDW )=553.086 E(ELEC)=-21061.528 | | E(HARM)=0.000 E(CDIH)=13.909 E(NCS )=0.000 E(NOE )=93.759 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.659 E(kin)=42.505 temperature=2.421 | | Etotal =125.111 grad(E)=0.258 E(BOND)=43.240 E(ANGL)=52.978 | | E(DIHE)=8.462 E(IMPR)=26.188 E(VDW )=33.207 E(ELEC)=85.684 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=9.116 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6808.723 E(kin)=6571.476 temperature=374.297 | | Etotal =-13380.198 grad(E)=30.042 E(BOND)=2187.601 E(ANGL)=1787.404 | | E(DIHE)=2863.942 E(IMPR)=322.295 E(VDW )=703.827 E(ELEC)=-21370.438 | | E(HARM)=0.000 E(CDIH)=9.822 E(NCS )=0.000 E(NOE )=115.350 | | 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)=-6716.179 E(kin)=6606.280 temperature=376.280 | | Etotal =-13322.459 grad(E)=30.158 E(BOND)=2223.539 E(ANGL)=1806.926 | | E(DIHE)=2865.044 E(IMPR)=322.916 E(VDW )=654.371 E(ELEC)=-21310.400 | | E(HARM)=0.000 E(CDIH)=17.532 E(NCS )=0.000 E(NOE )=97.612 | | 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)=57.733 E(kin)=47.659 temperature=2.715 | | Etotal =73.463 grad(E)=0.337 E(BOND)=46.142 E(ANGL)=40.577 | | E(DIHE)=9.742 E(IMPR)=14.635 E(VDW )=18.971 E(ELEC)=75.370 | | E(HARM)=0.000 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=9.600 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6583.259 E(kin)=6620.701 temperature=377.101 | | Etotal =-13203.960 grad(E)=30.311 E(BOND)=2234.068 E(ANGL)=1829.795 | | E(DIHE)=2868.983 E(IMPR)=334.024 E(VDW )=603.728 E(ELEC)=-21185.964 | | E(HARM)=0.000 E(CDIH)=15.721 E(NCS )=0.000 E(NOE )=95.685 | | 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 100 steps ----------------------- | E(kin)+E(total)=168.926 E(kin)=47.403 temperature=2.700 | | Etotal =156.738 grad(E)=0.337 E(BOND)=45.937 E(ANGL)=52.436 | | E(DIHE)=9.938 E(IMPR)=23.946 E(VDW )=57.411 E(ELEC)=148.309 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=9.558 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6710.275 E(kin)=6639.565 temperature=378.176 | | Etotal =-13349.839 grad(E)=29.687 E(BOND)=2184.839 E(ANGL)=1777.763 | | E(DIHE)=2869.462 E(IMPR)=334.061 E(VDW )=665.754 E(ELEC)=-21288.467 | | E(HARM)=0.000 E(CDIH)=10.785 E(NCS )=0.000 E(NOE )=95.964 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6737.708 E(kin)=6572.176 temperature=374.337 | | Etotal =-13309.884 grad(E)=30.135 E(BOND)=2223.796 E(ANGL)=1799.874 | | E(DIHE)=2864.770 E(IMPR)=314.385 E(VDW )=736.772 E(ELEC)=-21363.186 | | E(HARM)=0.000 E(CDIH)=15.029 E(NCS )=0.000 E(NOE )=98.676 | | 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)=35.847 E(kin)=48.553 temperature=2.765 | | Etotal =54.381 grad(E)=0.357 E(BOND)=41.739 E(ANGL)=37.081 | | E(DIHE)=7.835 E(IMPR)=11.443 E(VDW )=23.662 E(ELEC)=53.255 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=7.928 | | 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)=-6634.742 E(kin)=6604.526 temperature=376.180 | | Etotal =-13239.268 grad(E)=30.252 E(BOND)=2230.644 E(ANGL)=1819.821 | | E(DIHE)=2867.578 E(IMPR)=327.477 E(VDW )=648.076 E(ELEC)=-21245.038 | | E(HARM)=0.000 E(CDIH)=15.490 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 150 steps ----------------------- | E(kin)+E(total)=157.332 E(kin)=52.982 temperature=3.018 | | Etotal =140.915 grad(E)=0.354 E(BOND)=44.844 E(ANGL)=49.903 | | E(DIHE)=9.500 E(IMPR)=22.619 E(VDW )=79.482 E(ELEC)=150.295 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=9.156 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6770.175 E(kin)=6588.753 temperature=375.281 | | Etotal =-13358.928 grad(E)=29.783 E(BOND)=2266.512 E(ANGL)=1760.880 | | E(DIHE)=2866.015 E(IMPR)=326.280 E(VDW )=702.994 E(ELEC)=-21395.830 | | E(HARM)=0.000 E(CDIH)=14.116 E(NCS )=0.000 E(NOE )=100.105 | | 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)=-6708.664 E(kin)=6589.791 temperature=375.341 | | Etotal =-13298.455 grad(E)=30.207 E(BOND)=2225.186 E(ANGL)=1794.778 | | E(DIHE)=2859.616 E(IMPR)=325.188 E(VDW )=644.366 E(ELEC)=-21256.783 | | E(HARM)=0.000 E(CDIH)=15.009 E(NCS )=0.000 E(NOE )=94.185 | | 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)=42.640 E(kin)=41.660 temperature=2.373 | | Etotal =60.490 grad(E)=0.249 E(BOND)=40.380 E(ANGL)=36.601 | | E(DIHE)=5.467 E(IMPR)=8.200 E(VDW )=37.751 E(ELEC)=57.668 | | E(HARM)=0.000 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=4.687 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6653.222 E(kin)=6600.843 temperature=375.970 | | Etotal =-13254.065 grad(E)=30.241 E(BOND)=2229.280 E(ANGL)=1813.560 | | E(DIHE)=2865.588 E(IMPR)=326.905 E(VDW )=647.149 E(ELEC)=-21247.974 | | E(HARM)=0.000 E(CDIH)=15.370 E(NCS )=0.000 E(NOE )=96.058 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.578 E(kin)=50.793 temperature=2.893 | | Etotal =128.313 grad(E)=0.331 E(BOND)=43.835 E(ANGL)=48.169 | | E(DIHE)=9.330 E(IMPR)=20.038 E(VDW )=71.393 E(ELEC)=133.411 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=8.339 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 velocity [A/ps] : 0.03305 -0.01181 0.03405 ang. mom. [amu A/ps] : 48259.40337 118530.09731 146343.52248 kin. ener. [Kcal/mol] : 0.84143 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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)=-7259.000 E(kin)=5956.467 temperature=339.268 | | Etotal =-13215.467 grad(E)=29.727 E(BOND)=2228.142 E(ANGL)=1812.200 | | E(DIHE)=2866.015 E(IMPR)=456.792 E(VDW )=702.994 E(ELEC)=-21395.830 | | E(HARM)=0.000 E(CDIH)=14.116 E(NCS )=0.000 E(NOE )=100.105 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7548.250 E(kin)=6169.433 temperature=351.398 | | Etotal =-13717.683 grad(E)=28.870 E(BOND)=2173.280 E(ANGL)=1665.214 | | E(DIHE)=2888.288 E(IMPR)=328.116 E(VDW )=723.586 E(ELEC)=-21601.252 | | E(HARM)=0.000 E(CDIH)=12.678 E(NCS )=0.000 E(NOE )=92.406 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7429.379 E(kin)=6183.815 temperature=352.217 | | Etotal =-13613.195 grad(E)=29.102 E(BOND)=2148.959 E(ANGL)=1716.457 | | E(DIHE)=2872.286 E(IMPR)=339.877 E(VDW )=632.715 E(ELEC)=-21429.744 | | E(HARM)=0.000 E(CDIH)=14.058 E(NCS )=0.000 E(NOE )=92.197 | | 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 50 steps ----------------------- | E(kin)+E(total)=125.697 E(kin)=53.686 temperature=3.058 | | Etotal =120.509 grad(E)=0.203 E(BOND)=32.968 E(ANGL)=40.373 | | E(DIHE)=8.757 E(IMPR)=35.272 E(VDW )=49.363 E(ELEC)=54.604 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=4.987 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 754350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7718.224 E(kin)=6169.643 temperature=351.410 | | Etotal =-13887.867 grad(E)=28.880 E(BOND)=2091.135 E(ANGL)=1692.050 | | E(DIHE)=2852.852 E(IMPR)=312.110 E(VDW )=805.077 E(ELEC)=-21759.995 | | E(HARM)=0.000 E(CDIH)=10.855 E(NCS )=0.000 E(NOE )=108.050 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7642.538 E(kin)=6166.211 temperature=351.214 | | Etotal =-13808.749 grad(E)=28.866 E(BOND)=2130.915 E(ANGL)=1680.416 | | E(DIHE)=2868.595 E(IMPR)=319.716 E(VDW )=760.376 E(ELEC)=-21679.443 | | E(HARM)=0.000 E(CDIH)=14.180 E(NCS )=0.000 E(NOE )=96.495 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.167 E(kin)=28.034 temperature=1.597 | | Etotal =52.669 grad(E)=0.174 E(BOND)=33.848 E(ANGL)=24.699 | | E(DIHE)=12.022 E(IMPR)=10.386 E(VDW )=31.967 E(ELEC)=50.194 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=7.925 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7535.959 E(kin)=6175.013 temperature=351.716 | | Etotal =-13710.972 grad(E)=28.984 E(BOND)=2139.937 E(ANGL)=1698.436 | | E(DIHE)=2870.441 E(IMPR)=329.797 E(VDW )=696.545 E(ELEC)=-21554.593 | | E(HARM)=0.000 E(CDIH)=14.119 E(NCS )=0.000 E(NOE )=94.346 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.065 E(kin)=43.721 temperature=2.490 | | Etotal =134.939 grad(E)=0.223 E(BOND)=34.608 E(ANGL)=38.010 | | E(DIHE)=10.677 E(IMPR)=27.886 E(VDW )=76.182 E(ELEC)=135.418 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=6.962 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7806.379 E(kin)=6140.633 temperature=349.757 | | Etotal =-13947.012 grad(E)=28.705 E(BOND)=2065.887 E(ANGL)=1641.400 | | E(DIHE)=2864.778 E(IMPR)=332.502 E(VDW )=759.588 E(ELEC)=-21707.244 | | E(HARM)=0.000 E(CDIH)=10.180 E(NCS )=0.000 E(NOE )=85.895 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7802.311 E(kin)=6154.873 temperature=350.569 | | Etotal =-13957.184 grad(E)=28.713 E(BOND)=2119.116 E(ANGL)=1665.844 | | E(DIHE)=2861.921 E(IMPR)=319.414 E(VDW )=807.080 E(ELEC)=-21841.203 | | E(HARM)=0.000 E(CDIH)=10.277 E(NCS )=0.000 E(NOE )=100.366 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.853 E(kin)=31.757 temperature=1.809 | | Etotal =25.330 grad(E)=0.088 E(BOND)=32.595 E(ANGL)=24.987 | | E(DIHE)=7.335 E(IMPR)=11.882 E(VDW )=14.783 E(ELEC)=50.308 | | E(HARM)=0.000 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=6.665 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7624.743 E(kin)=6168.300 temperature=351.333 | | Etotal =-13793.042 grad(E)=28.893 E(BOND)=2132.997 E(ANGL)=1687.572 | | E(DIHE)=2867.601 E(IMPR)=326.336 E(VDW )=733.390 E(ELEC)=-21650.130 | | E(HARM)=0.000 E(CDIH)=12.838 E(NCS )=0.000 E(NOE )=96.353 | | 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 150 steps ----------------------- | E(kin)+E(total)=172.143 E(kin)=41.239 temperature=2.349 | | Etotal =160.699 grad(E)=0.228 E(BOND)=35.340 E(ANGL)=37.515 | | E(DIHE)=10.491 E(IMPR)=24.278 E(VDW )=81.591 E(ELEC)=176.984 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=7.428 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7748.614 E(kin)=6199.325 temperature=353.100 | | Etotal =-13947.938 grad(E)=28.590 E(BOND)=2078.439 E(ANGL)=1653.707 | | E(DIHE)=2874.638 E(IMPR)=301.988 E(VDW )=728.956 E(ELEC)=-21685.998 | | E(HARM)=0.000 E(CDIH)=10.970 E(NCS )=0.000 E(NOE )=89.361 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7753.850 E(kin)=6138.291 temperature=349.624 | | Etotal =-13892.141 grad(E)=28.807 E(BOND)=2132.099 E(ANGL)=1659.790 | | E(DIHE)=2877.874 E(IMPR)=317.434 E(VDW )=751.343 E(ELEC)=-21733.472 | | E(HARM)=0.000 E(CDIH)=11.684 E(NCS )=0.000 E(NOE )=91.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.416 E(kin)=34.053 temperature=1.940 | | Etotal =37.392 grad(E)=0.127 E(BOND)=29.216 E(ANGL)=31.702 | | E(DIHE)=9.362 E(IMPR)=9.217 E(VDW )=26.634 E(ELEC)=42.956 | | E(HARM)=0.000 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=4.836 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7657.019 E(kin)=6160.798 temperature=350.906 | | Etotal =-13817.817 grad(E)=28.872 E(BOND)=2132.772 E(ANGL)=1680.627 | | E(DIHE)=2870.169 E(IMPR)=324.110 E(VDW )=737.878 E(ELEC)=-21670.965 | | E(HARM)=0.000 E(CDIH)=12.550 E(NCS )=0.000 E(NOE )=95.041 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.895 E(kin)=41.644 temperature=2.372 | | Etotal =146.830 grad(E)=0.211 E(BOND)=33.915 E(ANGL)=38.098 | | E(DIHE)=11.147 E(IMPR)=21.867 E(VDW )=72.323 E(ELEC)=158.922 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=7.238 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 velocity [A/ps] : -0.00190 0.04406 -0.01879 ang. mom. [amu A/ps] : -32292.02356 -74130.90484 4871.10143 kin. ener. [Kcal/mol] : 0.80879 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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)=-8037.401 E(kin)=5776.373 temperature=329.010 | | Etotal =-13813.774 grad(E)=28.618 E(BOND)=2045.329 E(ANGL)=1700.187 | | E(DIHE)=2874.638 E(IMPR)=422.783 E(VDW )=728.956 E(ELEC)=-21685.998 | | E(HARM)=0.000 E(CDIH)=10.970 E(NCS )=0.000 E(NOE )=89.361 | | 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 760745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8609.904 E(kin)=5696.059 temperature=324.435 | | Etotal =-14305.963 grad(E)=27.723 E(BOND)=1968.292 E(ANGL)=1606.287 | | E(DIHE)=2874.691 E(IMPR)=324.657 E(VDW )=820.935 E(ELEC)=-22004.839 | | E(HARM)=0.000 E(CDIH)=11.990 E(NCS )=0.000 E(NOE )=92.024 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8435.632 E(kin)=5774.135 temperature=328.883 | | Etotal =-14209.767 grad(E)=27.963 E(BOND)=2012.841 E(ANGL)=1585.776 | | E(DIHE)=2877.282 E(IMPR)=318.282 E(VDW )=733.194 E(ELEC)=-21841.688 | | E(HARM)=0.000 E(CDIH)=11.820 E(NCS )=0.000 E(NOE )=92.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=180.434 E(kin)=60.325 temperature=3.436 | | Etotal =139.012 grad(E)=0.271 E(BOND)=35.801 E(ANGL)=34.646 | | E(DIHE)=6.030 E(IMPR)=24.431 E(VDW )=32.371 E(ELEC)=106.994 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=3.477 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8765.873 E(kin)=5719.102 temperature=325.748 | | Etotal =-14484.975 grad(E)=27.288 E(BOND)=1944.649 E(ANGL)=1547.220 | | E(DIHE)=2878.244 E(IMPR)=291.213 E(VDW )=840.987 E(ELEC)=-22106.547 | | E(HARM)=0.000 E(CDIH)=16.333 E(NCS )=0.000 E(NOE )=102.927 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8706.857 E(kin)=5725.067 temperature=326.088 | | Etotal =-14431.923 grad(E)=27.566 E(BOND)=1986.691 E(ANGL)=1554.369 | | E(DIHE)=2876.300 E(IMPR)=306.977 E(VDW )=832.288 E(ELEC)=-22097.613 | | E(HARM)=0.000 E(CDIH)=10.086 E(NCS )=0.000 E(NOE )=98.979 | | 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)=58.299 E(kin)=37.360 temperature=2.128 | | Etotal =60.503 grad(E)=0.215 E(BOND)=33.615 E(ANGL)=31.862 | | E(DIHE)=8.179 E(IMPR)=14.545 E(VDW )=13.349 E(ELEC)=51.059 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=4.829 | | E(COUP)=0.000 E(CARB)=0.000 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)=-8571.244 E(kin)=5749.601 temperature=327.485 | | Etotal =-14320.845 grad(E)=27.764 E(BOND)=1999.766 E(ANGL)=1570.073 | | E(DIHE)=2876.791 E(IMPR)=312.629 E(VDW )=782.741 E(ELEC)=-21969.651 | | E(HARM)=0.000 E(CDIH)=10.953 E(NCS )=0.000 E(NOE )=95.852 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=190.705 E(kin)=55.851 temperature=3.181 | | Etotal =154.372 grad(E)=0.315 E(BOND)=37.105 E(ANGL)=36.802 | | E(DIHE)=7.202 E(IMPR)=20.884 E(VDW )=55.389 E(ELEC)=152.977 | | E(HARM)=0.000 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=5.242 | | 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 762030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8816.671 E(kin)=5695.452 temperature=324.401 | | Etotal =-14512.123 grad(E)=27.453 E(BOND)=1950.050 E(ANGL)=1523.580 | | E(DIHE)=2881.629 E(IMPR)=329.052 E(VDW )=758.111 E(ELEC)=-22054.234 | | E(HARM)=0.000 E(CDIH)=12.207 E(NCS )=0.000 E(NOE )=87.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8807.436 E(kin)=5712.430 temperature=325.368 | | Etotal =-14519.866 grad(E)=27.438 E(BOND)=1970.024 E(ANGL)=1525.587 | | E(DIHE)=2884.852 E(IMPR)=306.916 E(VDW )=798.510 E(ELEC)=-22104.735 | | E(HARM)=0.000 E(CDIH)=11.147 E(NCS )=0.000 E(NOE )=87.832 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.999 E(kin)=30.365 temperature=1.730 | | Etotal =33.220 grad(E)=0.170 E(BOND)=24.215 E(ANGL)=24.520 | | E(DIHE)=3.925 E(IMPR)=12.447 E(VDW )=28.603 E(ELEC)=36.147 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=5.637 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8649.975 E(kin)=5737.211 temperature=326.779 | | Etotal =-14387.186 grad(E)=27.656 E(BOND)=1989.852 E(ANGL)=1555.244 | | E(DIHE)=2879.478 E(IMPR)=310.725 E(VDW )=787.997 E(ELEC)=-22014.679 | | E(HARM)=0.000 E(CDIH)=11.018 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=191.923 E(kin)=51.903 temperature=2.956 | | Etotal =158.295 grad(E)=0.315 E(BOND)=36.193 E(ANGL)=39.282 | | E(DIHE)=7.359 E(IMPR)=18.699 E(VDW )=48.716 E(ELEC)=141.746 | | E(HARM)=0.000 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=6.573 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 763406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8877.501 E(kin)=5688.735 temperature=324.018 | | Etotal =-14566.236 grad(E)=27.331 E(BOND)=1973.920 E(ANGL)=1553.216 | | E(DIHE)=2882.518 E(IMPR)=294.773 E(VDW )=753.867 E(ELEC)=-22134.679 | | E(HARM)=0.000 E(CDIH)=14.743 E(NCS )=0.000 E(NOE )=95.405 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8817.540 E(kin)=5713.214 temperature=325.413 | | Etotal =-14530.754 grad(E)=27.427 E(BOND)=1968.398 E(ANGL)=1550.598 | | E(DIHE)=2878.339 E(IMPR)=298.028 E(VDW )=727.925 E(ELEC)=-22053.632 | | E(HARM)=0.000 E(CDIH)=11.564 E(NCS )=0.000 E(NOE )=88.024 | | 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)=27.065 E(kin)=34.000 temperature=1.937 | | Etotal =44.921 grad(E)=0.143 E(BOND)=32.429 E(ANGL)=20.516 | | E(DIHE)=7.225 E(IMPR)=10.966 E(VDW )=22.581 E(ELEC)=54.259 | | E(HARM)=0.000 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=7.236 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8691.866 E(kin)=5731.211 temperature=326.438 | | Etotal =-14423.078 grad(E)=27.599 E(BOND)=1984.489 E(ANGL)=1554.083 | | E(DIHE)=2879.193 E(IMPR)=307.551 E(VDW )=772.979 E(ELEC)=-22024.417 | | E(HARM)=0.000 E(CDIH)=11.154 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=181.862 E(kin)=49.167 temperature=2.800 | | Etotal =152.191 grad(E)=0.299 E(BOND)=36.492 E(ANGL)=35.589 | | E(DIHE)=7.342 E(IMPR)=17.959 E(VDW )=50.834 E(ELEC)=126.844 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=7.105 | | 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] : 10.68185 -24.36089 -39.34997 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 velocity [A/ps] : 0.01892 -0.02924 0.02504 ang. mom. [amu A/ps] :-115744.33818 -58685.84551 -31199.96395 kin. ener. [Kcal/mol] : 0.64751 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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)=-9090.398 E(kin)=5344.162 temperature=304.392 | | Etotal =-14434.561 grad(E)=27.451 E(BOND)=1942.134 E(ANGL)=1600.742 | | E(DIHE)=2882.518 E(IMPR)=410.709 E(VDW )=753.867 E(ELEC)=-22134.679 | | E(HARM)=0.000 E(CDIH)=14.743 E(NCS )=0.000 E(NOE )=95.405 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 765216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9663.613 E(kin)=5328.926 temperature=303.524 | | Etotal =-14992.539 grad(E)=26.268 E(BOND)=1889.848 E(ANGL)=1458.544 | | E(DIHE)=2900.560 E(IMPR)=267.432 E(VDW )=758.929 E(ELEC)=-22374.764 | | E(HARM)=0.000 E(CDIH)=17.310 E(NCS )=0.000 E(NOE )=89.603 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9454.777 E(kin)=5336.304 temperature=303.945 | | Etotal =-14791.081 grad(E)=27.008 E(BOND)=1927.960 E(ANGL)=1514.492 | | E(DIHE)=2892.209 E(IMPR)=296.396 E(VDW )=780.362 E(ELEC)=-22308.067 | | E(HARM)=0.000 E(CDIH)=10.828 E(NCS )=0.000 E(NOE )=94.739 | | 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)=178.282 E(kin)=46.017 temperature=2.621 | | Etotal =148.721 grad(E)=0.304 E(BOND)=31.548 E(ANGL)=31.479 | | E(DIHE)=7.393 E(IMPR)=23.195 E(VDW )=17.268 E(ELEC)=82.942 | | E(HARM)=0.000 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=12.444 | | 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 766586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9840.569 E(kin)=5276.239 temperature=300.523 | | Etotal =-15116.807 grad(E)=26.586 E(BOND)=1895.530 E(ANGL)=1461.650 | | E(DIHE)=2879.988 E(IMPR)=280.055 E(VDW )=867.077 E(ELEC)=-22611.435 | | E(HARM)=0.000 E(CDIH)=7.021 E(NCS )=0.000 E(NOE )=103.306 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9731.312 E(kin)=5288.885 temperature=301.244 | | Etotal =-15020.197 grad(E)=26.697 E(BOND)=1900.656 E(ANGL)=1467.510 | | E(DIHE)=2888.035 E(IMPR)=283.774 E(VDW )=866.232 E(ELEC)=-22529.136 | | E(HARM)=0.000 E(CDIH)=11.745 E(NCS )=0.000 E(NOE )=90.987 | | 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 50 steps ----------------------- | E(kin)+E(total)=47.890 E(kin)=36.488 temperature=2.078 | | Etotal =66.954 grad(E)=0.324 E(BOND)=30.645 E(ANGL)=31.092 | | E(DIHE)=9.091 E(IMPR)=10.300 E(VDW )=42.835 E(ELEC)=81.913 | | E(HARM)=0.000 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=7.658 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9593.044 E(kin)=5312.595 temperature=302.594 | | Etotal =-14905.639 grad(E)=26.853 E(BOND)=1914.308 E(ANGL)=1491.001 | | E(DIHE)=2890.122 E(IMPR)=290.085 E(VDW )=823.297 E(ELEC)=-22418.602 | | E(HARM)=0.000 E(CDIH)=11.286 E(NCS )=0.000 E(NOE )=92.863 | | 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 100 steps ----------------------- | E(kin)+E(total)=190.150 E(kin)=47.819 temperature=2.724 | | Etotal =162.554 grad(E)=0.351 E(BOND)=33.964 E(ANGL)=39.124 | | E(DIHE)=8.545 E(IMPR)=19.023 E(VDW )=53.944 E(ELEC)=137.886 | | E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=10.501 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 768597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9794.946 E(kin)=5247.465 temperature=298.885 | | Etotal =-15042.412 grad(E)=26.764 E(BOND)=1881.330 E(ANGL)=1449.075 | | E(DIHE)=2886.842 E(IMPR)=318.771 E(VDW )=901.829 E(ELEC)=-22591.012 | | E(HARM)=0.000 E(CDIH)=12.176 E(NCS )=0.000 E(NOE )=98.578 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9822.276 E(kin)=5260.692 temperature=299.638 | | Etotal =-15082.968 grad(E)=26.599 E(BOND)=1895.895 E(ANGL)=1457.484 | | E(DIHE)=2870.763 E(IMPR)=284.770 E(VDW )=899.677 E(ELEC)=-22599.458 | | E(HARM)=0.000 E(CDIH)=9.636 E(NCS )=0.000 E(NOE )=98.265 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.816 E(kin)=22.955 temperature=1.307 | | Etotal =25.670 grad(E)=0.143 E(BOND)=16.099 E(ANGL)=21.839 | | E(DIHE)=6.599 E(IMPR)=11.312 E(VDW )=12.413 E(ELEC)=24.392 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=5.091 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9669.455 E(kin)=5295.294 temperature=301.609 | | Etotal =-14964.749 grad(E)=26.768 E(BOND)=1908.170 E(ANGL)=1479.829 | | E(DIHE)=2883.669 E(IMPR)=288.313 E(VDW )=848.757 E(ELEC)=-22478.887 | | E(HARM)=0.000 E(CDIH)=10.736 E(NCS )=0.000 E(NOE )=94.664 | | E(COUP)=0.000 E(CARB)=0.000 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)=189.305 E(kin)=47.945 temperature=2.731 | | Etotal =157.555 grad(E)=0.321 E(BOND)=30.509 E(ANGL)=37.803 | | E(DIHE)=12.103 E(IMPR)=17.035 E(VDW )=57.339 E(ELEC)=141.922 | | E(HARM)=0.000 E(CDIH)=3.171 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 771041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9836.992 E(kin)=5233.836 temperature=298.108 | | Etotal =-15070.828 grad(E)=26.767 E(BOND)=1901.746 E(ANGL)=1467.731 | | E(DIHE)=2865.640 E(IMPR)=290.572 E(VDW )=910.487 E(ELEC)=-22602.938 | | E(HARM)=0.000 E(CDIH)=7.105 E(NCS )=0.000 E(NOE )=88.828 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9837.814 E(kin)=5272.282 temperature=300.298 | | Etotal =-15110.097 grad(E)=26.545 E(BOND)=1888.028 E(ANGL)=1460.455 | | E(DIHE)=2871.723 E(IMPR)=282.815 E(VDW )=915.224 E(ELEC)=-22633.251 | | E(HARM)=0.000 E(CDIH)=9.642 E(NCS )=0.000 E(NOE )=95.267 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.077 E(kin)=27.437 temperature=1.563 | | Etotal =35.407 grad(E)=0.146 E(BOND)=22.470 E(ANGL)=22.898 | | E(DIHE)=6.731 E(IMPR)=9.948 E(VDW )=21.636 E(ELEC)=28.592 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=8.175 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9711.545 E(kin)=5289.541 temperature=301.281 | | Etotal =-15001.086 grad(E)=26.712 E(BOND)=1903.135 E(ANGL)=1474.985 | | E(DIHE)=2880.683 E(IMPR)=286.939 E(VDW )=865.374 E(ELEC)=-22517.478 | | E(HARM)=0.000 E(CDIH)=10.463 E(NCS )=0.000 E(NOE )=94.815 | | 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 200 steps ----------------------- | E(kin)+E(total)=180.050 E(kin)=44.850 temperature=2.555 | | Etotal =151.302 grad(E)=0.303 E(BOND)=30.006 E(ANGL)=35.683 | | E(DIHE)=12.163 E(IMPR)=15.749 E(VDW )=58.406 E(ELEC)=140.637 | | E(HARM)=0.000 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=9.124 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 velocity [A/ps] : -0.02474 -0.04965 -0.02881 ang. mom. [amu A/ps] :-133689.05466 -51653.63323 -22477.13194 kin. ener. [Kcal/mol] : 1.37511 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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)=-10117.152 E(kin)=4846.903 temperature=276.069 | | Etotal =-14964.055 grad(E)=26.984 E(BOND)=1870.762 E(ANGL)=1511.813 | | E(DIHE)=2865.640 E(IMPR)=384.248 E(VDW )=910.487 E(ELEC)=-22602.938 | | E(HARM)=0.000 E(CDIH)=7.105 E(NCS )=0.000 E(NOE )=88.828 | | 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 771900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10713.110 E(kin)=4795.416 temperature=273.137 | | Etotal =-15508.526 grad(E)=26.145 E(BOND)=1846.420 E(ANGL)=1377.713 | | E(DIHE)=2877.684 E(IMPR)=286.816 E(VDW )=874.078 E(ELEC)=-22885.062 | | E(HARM)=0.000 E(CDIH)=9.472 E(NCS )=0.000 E(NOE )=104.354 | | 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)=-10506.025 E(kin)=4900.147 temperature=279.102 | | Etotal =-15406.172 grad(E)=26.078 E(BOND)=1845.899 E(ANGL)=1389.580 | | E(DIHE)=2870.839 E(IMPR)=283.421 E(VDW )=855.418 E(ELEC)=-22755.477 | | E(HARM)=0.000 E(CDIH)=10.616 E(NCS )=0.000 E(NOE )=93.531 | | 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 50 steps ----------------------- | E(kin)+E(total)=192.895 E(kin)=51.870 temperature=2.954 | | Etotal =158.754 grad(E)=0.364 E(BOND)=34.209 E(ANGL)=37.519 | | E(DIHE)=4.820 E(IMPR)=15.975 E(VDW )=28.743 E(ELEC)=87.396 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=5.700 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 771110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10981.509 E(kin)=4872.339 temperature=277.518 | | Etotal =-15853.848 grad(E)=25.294 E(BOND)=1767.112 E(ANGL)=1341.159 | | E(DIHE)=2864.259 E(IMPR)=265.501 E(VDW )=1029.743 E(ELEC)=-23236.126 | | E(HARM)=0.000 E(CDIH)=14.304 E(NCS )=0.000 E(NOE )=100.199 | | 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)=-10850.294 E(kin)=4862.084 temperature=276.934 | | Etotal =-15712.378 grad(E)=25.645 E(BOND)=1821.624 E(ANGL)=1350.754 | | E(DIHE)=2863.255 E(IMPR)=269.423 E(VDW )=987.212 E(ELEC)=-23112.888 | | E(HARM)=0.000 E(CDIH)=9.192 E(NCS )=0.000 E(NOE )=99.050 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.031 E(kin)=30.009 temperature=1.709 | | Etotal =94.897 grad(E)=0.282 E(BOND)=27.207 E(ANGL)=20.859 | | E(DIHE)=7.415 E(IMPR)=6.939 E(VDW )=40.364 E(ELEC)=105.114 | | E(HARM)=0.000 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=3.859 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10678.159 E(kin)=4881.115 temperature=278.018 | | Etotal =-15559.275 grad(E)=25.861 E(BOND)=1833.762 E(ANGL)=1370.167 | | E(DIHE)=2867.047 E(IMPR)=276.422 E(VDW )=921.315 E(ELEC)=-22934.183 | | E(HARM)=0.000 E(CDIH)=9.904 E(NCS )=0.000 E(NOE )=96.291 | | 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 100 steps ----------------------- | E(kin)+E(total)=229.062 E(kin)=46.451 temperature=2.646 | | Etotal =201.357 grad(E)=0.391 E(BOND)=33.205 E(ANGL)=36.031 | | E(DIHE)=7.314 E(IMPR)=14.166 E(VDW )=74.633 E(ELEC)=203.173 | | E(HARM)=0.000 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=5.595 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 771666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10968.161 E(kin)=4819.986 temperature=274.536 | | Etotal =-15788.147 grad(E)=25.433 E(BOND)=1786.998 E(ANGL)=1347.519 | | E(DIHE)=2873.053 E(IMPR)=274.985 E(VDW )=962.397 E(ELEC)=-23135.229 | | E(HARM)=0.000 E(CDIH)=10.979 E(NCS )=0.000 E(NOE )=91.150 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10988.541 E(kin)=4825.424 temperature=274.846 | | Etotal =-15813.965 grad(E)=25.450 E(BOND)=1803.448 E(ANGL)=1327.681 | | E(DIHE)=2873.269 E(IMPR)=265.075 E(VDW )=1004.652 E(ELEC)=-23187.688 | | E(HARM)=0.000 E(CDIH)=11.327 E(NCS )=0.000 E(NOE )=88.272 | | 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)=19.774 E(kin)=23.804 temperature=1.356 | | Etotal =30.409 grad(E)=0.147 E(BOND)=20.442 E(ANGL)=26.586 | | E(DIHE)=7.708 E(IMPR)=13.675 E(VDW )=18.659 E(ELEC)=38.620 | | E(HARM)=0.000 E(CDIH)=2.336 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 150 steps ----------------------------- | E(kin)+E(total)=-10781.620 E(kin)=4862.551 temperature=276.961 | | Etotal =-15644.171 grad(E)=25.724 E(BOND)=1823.657 E(ANGL)=1356.005 | | E(DIHE)=2869.121 E(IMPR)=272.640 E(VDW )=949.094 E(ELEC)=-23018.684 | | E(HARM)=0.000 E(CDIH)=10.379 E(NCS )=0.000 E(NOE )=93.618 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=237.735 E(kin)=48.131 temperature=2.741 | | Etotal =204.335 grad(E)=0.383 E(BOND)=32.841 E(ANGL)=38.759 | | E(DIHE)=8.004 E(IMPR)=14.991 E(VDW )=73.300 E(ELEC)=205.664 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=6.491 | | 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 771897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10989.253 E(kin)=4796.580 temperature=273.203 | | Etotal =-15785.833 grad(E)=25.530 E(BOND)=1822.623 E(ANGL)=1341.059 | | E(DIHE)=2869.789 E(IMPR)=278.541 E(VDW )=904.333 E(ELEC)=-23092.845 | | E(HARM)=0.000 E(CDIH)=8.082 E(NCS )=0.000 E(NOE )=82.587 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11005.818 E(kin)=4830.283 temperature=275.123 | | Etotal =-15836.101 grad(E)=25.417 E(BOND)=1802.334 E(ANGL)=1325.482 | | E(DIHE)=2872.904 E(IMPR)=267.626 E(VDW )=892.189 E(ELEC)=-23098.293 | | E(HARM)=0.000 E(CDIH)=9.913 E(NCS )=0.000 E(NOE )=91.744 | | 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)=25.159 E(kin)=37.687 temperature=2.147 | | Etotal =40.810 grad(E)=0.201 E(BOND)=27.106 E(ANGL)=22.171 | | E(DIHE)=8.118 E(IMPR)=9.133 E(VDW )=31.720 E(ELEC)=43.477 | | E(HARM)=0.000 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=4.965 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10837.669 E(kin)=4854.484 temperature=276.501 | | Etotal =-15692.154 grad(E)=25.648 E(BOND)=1818.326 E(ANGL)=1348.374 | | E(DIHE)=2870.067 E(IMPR)=271.386 E(VDW )=934.868 E(ELEC)=-23038.587 | | E(HARM)=0.000 E(CDIH)=10.262 E(NCS )=0.000 E(NOE )=93.149 | | 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 200 steps ----------------------- | E(kin)+E(total)=227.972 E(kin)=47.830 temperature=2.724 | | Etotal =196.565 grad(E)=0.371 E(BOND)=32.830 E(ANGL)=37.739 | | E(DIHE)=8.198 E(IMPR)=13.932 E(VDW )=69.917 E(ELEC)=182.713 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=6.198 | | 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] : 10.68185 -24.36089 -39.34997 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 velocity [A/ps] : 0.01320 -0.02762 0.01161 ang. mom. [amu A/ps] :-356346.96238 99143.31076-110788.85647 kin. ener. [Kcal/mol] : 0.37729 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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)=-11353.340 E(kin)=4333.020 temperature=246.800 | | Etotal =-15686.360 grad(E)=25.861 E(BOND)=1795.357 E(ANGL)=1381.913 | | E(DIHE)=2869.789 E(IMPR)=364.425 E(VDW )=904.333 E(ELEC)=-23092.845 | | E(HARM)=0.000 E(CDIH)=8.082 E(NCS )=0.000 E(NOE )=82.587 | | 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 771481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11848.041 E(kin)=4436.430 temperature=252.690 | | Etotal =-16284.472 grad(E)=24.598 E(BOND)=1711.933 E(ANGL)=1237.707 | | E(DIHE)=2887.488 E(IMPR)=264.064 E(VDW )=1003.330 E(ELEC)=-23495.289 | | E(HARM)=0.000 E(CDIH)=6.454 E(NCS )=0.000 E(NOE )=99.842 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11642.504 E(kin)=4451.324 temperature=253.538 | | Etotal =-16093.828 grad(E)=25.202 E(BOND)=1737.583 E(ANGL)=1289.772 | | E(DIHE)=2874.171 E(IMPR)=272.688 E(VDW )=940.305 E(ELEC)=-23307.987 | | E(HARM)=0.000 E(CDIH)=8.308 E(NCS )=0.000 E(NOE )=91.333 | | 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)=156.422 E(kin)=40.545 temperature=2.309 | | Etotal =138.919 grad(E)=0.303 E(BOND)=32.150 E(ANGL)=35.317 | | E(DIHE)=6.511 E(IMPR)=15.601 E(VDW )=45.077 E(ELEC)=130.922 | | E(HARM)=0.000 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=10.988 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 771950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11899.878 E(kin)=4399.894 temperature=250.609 | | Etotal =-16299.771 grad(E)=24.778 E(BOND)=1736.203 E(ANGL)=1225.254 | | E(DIHE)=2866.882 E(IMPR)=265.016 E(VDW )=1049.720 E(ELEC)=-23542.578 | | E(HARM)=0.000 E(CDIH)=9.038 E(NCS )=0.000 E(NOE )=90.694 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11876.919 E(kin)=4394.626 temperature=250.309 | | Etotal =-16271.546 grad(E)=24.916 E(BOND)=1720.047 E(ANGL)=1259.918 | | E(DIHE)=2873.931 E(IMPR)=264.869 E(VDW )=1048.032 E(ELEC)=-23537.155 | | E(HARM)=0.000 E(CDIH)=9.052 E(NCS )=0.000 E(NOE )=89.761 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.461 E(kin)=26.265 temperature=1.496 | | Etotal =28.016 grad(E)=0.194 E(BOND)=32.800 E(ANGL)=30.925 | | E(DIHE)=11.650 E(IMPR)=11.464 E(VDW )=18.415 E(ELEC)=35.213 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=3.809 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11759.712 E(kin)=4422.975 temperature=251.923 | | Etotal =-16182.687 grad(E)=25.059 E(BOND)=1728.815 E(ANGL)=1274.845 | | E(DIHE)=2874.051 E(IMPR)=268.778 E(VDW )=994.168 E(ELEC)=-23422.571 | | E(HARM)=0.000 E(CDIH)=8.680 E(NCS )=0.000 E(NOE )=90.547 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.438 E(kin)=44.390 temperature=2.528 | | Etotal =133.931 grad(E)=0.292 E(BOND)=33.639 E(ANGL)=36.395 | | E(DIHE)=9.438 E(IMPR)=14.237 E(VDW )=63.928 E(ELEC)=149.398 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=8.260 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12063.954 E(kin)=4393.557 temperature=250.248 | | Etotal =-16457.511 grad(E)=24.700 E(BOND)=1705.919 E(ANGL)=1217.129 | | E(DIHE)=2859.835 E(IMPR)=246.632 E(VDW )=1046.202 E(ELEC)=-23642.807 | | E(HARM)=0.000 E(CDIH)=14.270 E(NCS )=0.000 E(NOE )=95.307 | | 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)=-11959.061 E(kin)=4409.523 temperature=251.157 | | Etotal =-16368.583 grad(E)=24.808 E(BOND)=1709.251 E(ANGL)=1235.041 | | E(DIHE)=2864.752 E(IMPR)=245.462 E(VDW )=1068.682 E(ELEC)=-23597.241 | | E(HARM)=0.000 E(CDIH)=9.940 E(NCS )=0.000 E(NOE )=95.530 | | 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)=63.788 E(kin)=32.537 temperature=1.853 | | Etotal =75.632 grad(E)=0.255 E(BOND)=30.591 E(ANGL)=18.757 | | E(DIHE)=5.994 E(IMPR)=6.451 E(VDW )=28.057 E(ELEC)=70.839 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=3.486 | | E(COUP)=0.000 E(CARB)=0.000 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)=-11826.162 E(kin)=4418.491 temperature=251.668 | | Etotal =-16244.652 grad(E)=24.975 E(BOND)=1722.293 E(ANGL)=1261.577 | | E(DIHE)=2870.951 E(IMPR)=261.006 E(VDW )=1019.006 E(ELEC)=-23480.795 | | E(HARM)=0.000 E(CDIH)=9.100 E(NCS )=0.000 E(NOE )=92.208 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.018 E(kin)=41.313 temperature=2.353 | | Etotal =146.781 grad(E)=0.304 E(BOND)=33.932 E(ANGL)=36.775 | | E(DIHE)=9.517 E(IMPR)=16.426 E(VDW )=64.967 E(ELEC)=152.749 | | E(HARM)=0.000 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=7.420 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 774603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11964.929 E(kin)=4373.473 temperature=249.104 | | Etotal =-16338.402 grad(E)=25.132 E(BOND)=1763.625 E(ANGL)=1239.324 | | E(DIHE)=2858.306 E(IMPR)=275.282 E(VDW )=925.895 E(ELEC)=-23501.678 | | E(HARM)=0.000 E(CDIH)=10.789 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12011.612 E(kin)=4377.747 temperature=249.347 | | Etotal =-16389.359 grad(E)=24.736 E(BOND)=1698.012 E(ANGL)=1231.701 | | E(DIHE)=2854.254 E(IMPR)=259.695 E(VDW )=996.597 E(ELEC)=-23532.739 | | E(HARM)=0.000 E(CDIH)=11.705 E(NCS )=0.000 E(NOE )=91.415 | | 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)=32.170 E(kin)=31.544 temperature=1.797 | | Etotal =43.291 grad(E)=0.288 E(BOND)=32.624 E(ANGL)=20.898 | | E(DIHE)=4.564 E(IMPR)=9.566 E(VDW )=28.570 E(ELEC)=46.823 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=4.841 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11872.524 E(kin)=4408.305 temperature=251.088 | | Etotal =-16280.829 grad(E)=24.916 E(BOND)=1716.223 E(ANGL)=1254.108 | | E(DIHE)=2866.777 E(IMPR)=260.678 E(VDW )=1013.404 E(ELEC)=-23493.781 | | E(HARM)=0.000 E(CDIH)=9.751 E(NCS )=0.000 E(NOE )=92.010 | | 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 200 steps ----------------------- | E(kin)+E(total)=165.465 E(kin)=42.896 temperature=2.443 | | Etotal =143.364 grad(E)=0.317 E(BOND)=35.216 E(ANGL)=35.929 | | E(DIHE)=11.199 E(IMPR)=15.019 E(VDW )=58.854 E(ELEC)=136.211 | | E(HARM)=0.000 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=6.875 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 velocity [A/ps] : -0.00321 0.01213 0.01555 ang. mom. [amu A/ps] : 195590.08135 7533.35151-124522.79800 kin. ener. [Kcal/mol] : 0.14051 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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)=-12304.404 E(kin)=3933.878 temperature=224.065 | | Etotal =-16238.282 grad(E)=25.704 E(BOND)=1737.428 E(ANGL)=1277.914 | | E(DIHE)=2858.306 E(IMPR)=363.009 E(VDW )=925.895 E(ELEC)=-23501.678 | | E(HARM)=0.000 E(CDIH)=10.789 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 | ------------------------------------------------------------------------------- NBONDS: found 776767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12898.879 E(kin)=3985.265 temperature=226.992 | | Etotal =-16884.144 grad(E)=24.157 E(BOND)=1639.991 E(ANGL)=1133.606 | | E(DIHE)=2867.658 E(IMPR)=239.742 E(VDW )=1065.116 E(ELEC)=-23934.497 | | E(HARM)=0.000 E(CDIH)=8.847 E(NCS )=0.000 E(NOE )=95.392 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12681.643 E(kin)=4023.709 temperature=229.182 | | Etotal =-16705.352 grad(E)=24.287 E(BOND)=1619.260 E(ANGL)=1159.054 | | E(DIHE)=2855.000 E(IMPR)=256.798 E(VDW )=974.363 E(ELEC)=-23673.753 | | E(HARM)=0.000 E(CDIH)=9.497 E(NCS )=0.000 E(NOE )=94.429 | | 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)=174.019 E(kin)=43.952 temperature=2.503 | | Etotal =142.440 grad(E)=0.363 E(BOND)=43.314 E(ANGL)=28.787 | | E(DIHE)=5.066 E(IMPR)=17.842 E(VDW )=45.177 E(ELEC)=132.412 | | E(HARM)=0.000 E(CDIH)=2.262 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 | ------------------------------------------------------------------------------- NBONDS: found 777398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12982.181 E(kin)=3954.857 temperature=225.260 | | Etotal =-16937.038 grad(E)=23.957 E(BOND)=1644.133 E(ANGL)=1103.445 | | E(DIHE)=2865.868 E(IMPR)=247.145 E(VDW )=1138.692 E(ELEC)=-24038.210 | | E(HARM)=0.000 E(CDIH)=9.902 E(NCS )=0.000 E(NOE )=91.987 | | 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)=-12968.719 E(kin)=3959.119 temperature=225.503 | | Etotal =-16927.838 grad(E)=23.878 E(BOND)=1599.024 E(ANGL)=1128.999 | | E(DIHE)=2864.939 E(IMPR)=238.723 E(VDW )=1131.269 E(ELEC)=-23991.956 | | E(HARM)=0.000 E(CDIH)=7.681 E(NCS )=0.000 E(NOE )=93.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.589 E(kin)=25.103 temperature=1.430 | | Etotal =29.477 grad(E)=0.174 E(BOND)=39.921 E(ANGL)=15.394 | | E(DIHE)=2.603 E(IMPR)=9.886 E(VDW )=22.201 E(ELEC)=38.861 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=4.618 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12825.181 E(kin)=3991.414 temperature=227.342 | | Etotal =-16816.595 grad(E)=24.082 E(BOND)=1609.142 E(ANGL)=1144.026 | | E(DIHE)=2859.970 E(IMPR)=247.760 E(VDW )=1052.816 E(ELEC)=-23832.855 | | E(HARM)=0.000 E(CDIH)=8.589 E(NCS )=0.000 E(NOE )=93.956 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.995 E(kin)=48.207 temperature=2.746 | | Etotal =151.506 grad(E)=0.350 E(BOND)=42.863 E(ANGL)=27.544 | | E(DIHE)=6.397 E(IMPR)=17.021 E(VDW )=86.150 E(ELEC)=186.641 | | E(HARM)=0.000 E(CDIH)=2.691 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 778742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13029.751 E(kin)=3980.696 temperature=226.732 | | Etotal =-17010.447 grad(E)=23.647 E(BOND)=1662.807 E(ANGL)=1095.232 | | E(DIHE)=2874.293 E(IMPR)=235.801 E(VDW )=1150.544 E(ELEC)=-24117.318 | | E(HARM)=0.000 E(CDIH)=9.039 E(NCS )=0.000 E(NOE )=79.157 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13009.798 E(kin)=3956.308 temperature=225.343 | | Etotal =-16966.105 grad(E)=23.795 E(BOND)=1602.051 E(ANGL)=1128.541 | | E(DIHE)=2871.076 E(IMPR)=241.355 E(VDW )=1139.985 E(ELEC)=-24044.016 | | E(HARM)=0.000 E(CDIH)=8.739 E(NCS )=0.000 E(NOE )=86.163 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.261 E(kin)=25.255 temperature=1.438 | | Etotal =28.189 grad(E)=0.204 E(BOND)=36.447 E(ANGL)=17.952 | | E(DIHE)=6.783 E(IMPR)=7.028 E(VDW )=18.424 E(ELEC)=37.407 | | E(HARM)=0.000 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=4.056 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12886.720 E(kin)=3979.712 temperature=226.676 | | Etotal =-16866.432 grad(E)=23.986 E(BOND)=1606.778 E(ANGL)=1138.865 | | E(DIHE)=2863.672 E(IMPR)=245.625 E(VDW )=1081.873 E(ELEC)=-23903.242 | | E(HARM)=0.000 E(CDIH)=8.639 E(NCS )=0.000 E(NOE )=91.358 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.093 E(kin)=45.120 temperature=2.570 | | Etotal =143.300 grad(E)=0.338 E(BOND)=40.973 E(ANGL)=25.816 | | E(DIHE)=8.368 E(IMPR)=14.789 E(VDW )=82.156 E(ELEC)=183.299 | | E(HARM)=0.000 E(CDIH)=2.372 E(NCS )=0.000 E(NOE )=5.830 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 781155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13101.316 E(kin)=3961.151 temperature=225.619 | | Etotal =-17062.467 grad(E)=23.469 E(BOND)=1610.688 E(ANGL)=1116.061 | | E(DIHE)=2860.034 E(IMPR)=240.400 E(VDW )=1100.497 E(ELEC)=-24083.124 | | E(HARM)=0.000 E(CDIH)=9.592 E(NCS )=0.000 E(NOE )=83.386 | | 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)=-13057.802 E(kin)=3958.614 temperature=225.474 | | Etotal =-17016.417 grad(E)=23.684 E(BOND)=1591.081 E(ANGL)=1125.142 | | E(DIHE)=2864.772 E(IMPR)=235.605 E(VDW )=1130.516 E(ELEC)=-24062.225 | | E(HARM)=0.000 E(CDIH)=8.779 E(NCS )=0.000 E(NOE )=89.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.499 E(kin)=25.293 temperature=1.441 | | Etotal =34.041 grad(E)=0.171 E(BOND)=29.188 E(ANGL)=17.840 | | E(DIHE)=5.150 E(IMPR)=12.588 E(VDW )=21.484 E(ELEC)=28.101 | | E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=8.056 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12929.491 E(kin)=3974.437 temperature=226.376 | | Etotal =-16903.928 grad(E)=23.911 E(BOND)=1602.854 E(ANGL)=1135.434 | | E(DIHE)=2863.947 E(IMPR)=243.120 E(VDW )=1094.033 E(ELEC)=-23942.988 | | E(HARM)=0.000 E(CDIH)=8.674 E(NCS )=0.000 E(NOE )=90.998 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.471 E(kin)=42.074 temperature=2.396 | | Etotal =141.098 grad(E)=0.332 E(BOND)=38.965 E(ANGL)=24.794 | | E(DIHE)=7.706 E(IMPR)=14.916 E(VDW )=74.975 E(ELEC)=173.595 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=6.489 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 velocity [A/ps] : 0.01167 -0.00670 0.01637 ang. mom. [amu A/ps] : -24976.26259 -77325.57821 -87096.58780 kin. ener. [Kcal/mol] : 0.15806 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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)=-13623.593 E(kin)=3403.750 temperature=193.870 | | Etotal =-17027.344 grad(E)=23.621 E(BOND)=1589.420 E(ANGL)=1153.490 | | E(DIHE)=2860.034 E(IMPR)=259.361 E(VDW )=1100.497 E(ELEC)=-24083.124 | | E(HARM)=0.000 E(CDIH)=9.592 E(NCS )=0.000 E(NOE )=83.386 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 784116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13944.906 E(kin)=3549.308 temperature=202.161 | | Etotal =-17494.214 grad(E)=22.605 E(BOND)=1547.090 E(ANGL)=1027.984 | | E(DIHE)=2865.216 E(IMPR)=217.937 E(VDW )=1190.577 E(ELEC)=-24441.923 | | E(HARM)=0.000 E(CDIH)=6.965 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)=-13786.885 E(kin)=3553.443 temperature=202.397 | | Etotal =-17340.328 grad(E)=22.906 E(BOND)=1516.511 E(ANGL)=1054.854 | | E(DIHE)=2865.036 E(IMPR)=229.436 E(VDW )=1113.859 E(ELEC)=-24217.298 | | E(HARM)=0.000 E(CDIH)=9.354 E(NCS )=0.000 E(NOE )=87.920 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.628 E(kin)=28.661 temperature=1.632 | | Etotal =108.478 grad(E)=0.215 E(BOND)=38.570 E(ANGL)=26.361 | | E(DIHE)=6.473 E(IMPR)=10.959 E(VDW )=35.195 E(ELEC)=116.323 | | E(HARM)=0.000 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=5.447 | | 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 784346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13965.346 E(kin)=3509.756 temperature=199.908 | | Etotal =-17475.102 grad(E)=22.706 E(BOND)=1564.514 E(ANGL)=1019.052 | | E(DIHE)=2859.717 E(IMPR)=215.275 E(VDW )=1222.847 E(ELEC)=-24463.180 | | E(HARM)=0.000 E(CDIH)=12.371 E(NCS )=0.000 E(NOE )=94.301 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13998.381 E(kin)=3512.722 temperature=200.077 | | Etotal =-17511.103 grad(E)=22.598 E(BOND)=1508.620 E(ANGL)=1023.766 | | E(DIHE)=2861.159 E(IMPR)=218.504 E(VDW )=1211.063 E(ELEC)=-24432.716 | | E(HARM)=0.000 E(CDIH)=7.964 E(NCS )=0.000 E(NOE )=90.537 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.077 E(kin)=30.692 temperature=1.748 | | Etotal =32.389 grad(E)=0.117 E(BOND)=39.968 E(ANGL)=16.510 | | E(DIHE)=3.455 E(IMPR)=5.875 E(VDW )=12.674 E(ELEC)=38.531 | | E(HARM)=0.000 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=7.261 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13892.633 E(kin)=3533.083 temperature=201.237 | | Etotal =-17425.716 grad(E)=22.752 E(BOND)=1512.566 E(ANGL)=1039.310 | | E(DIHE)=2863.097 E(IMPR)=223.970 E(VDW )=1162.461 E(ELEC)=-24325.007 | | E(HARM)=0.000 E(CDIH)=8.659 E(NCS )=0.000 E(NOE )=89.228 | | 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 100 steps ----------------------- | E(kin)+E(total)=131.961 E(kin)=36.004 temperature=2.051 | | Etotal =117.044 grad(E)=0.232 E(BOND)=39.473 E(ANGL)=26.932 | | E(DIHE)=5.539 E(IMPR)=10.353 E(VDW )=55.334 E(ELEC)=138.236 | | E(HARM)=0.000 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=6.551 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 784942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14035.977 E(kin)=3559.118 temperature=202.720 | | Etotal =-17595.095 grad(E)=22.168 E(BOND)=1464.224 E(ANGL)=996.074 | | E(DIHE)=2856.853 E(IMPR)=222.193 E(VDW )=1266.810 E(ELEC)=-24502.718 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=95.123 | | 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)=-14010.914 E(kin)=3520.418 temperature=200.516 | | Etotal =-17531.332 grad(E)=22.618 E(BOND)=1498.129 E(ANGL)=1033.460 | | E(DIHE)=2857.003 E(IMPR)=223.979 E(VDW )=1200.858 E(ELEC)=-24445.965 | | E(HARM)=0.000 E(CDIH)=8.797 E(NCS )=0.000 E(NOE )=92.407 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.471 E(kin)=20.525 temperature=1.169 | | Etotal =25.143 grad(E)=0.201 E(BOND)=42.180 E(ANGL)=19.749 | | E(DIHE)=5.600 E(IMPR)=7.895 E(VDW )=26.863 E(ELEC)=47.402 | | E(HARM)=0.000 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=4.462 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13932.060 E(kin)=3528.861 temperature=200.996 | | Etotal =-17460.921 grad(E)=22.708 E(BOND)=1507.754 E(ANGL)=1037.360 | | E(DIHE)=2861.066 E(IMPR)=223.973 E(VDW )=1175.260 E(ELEC)=-24365.326 | | E(HARM)=0.000 E(CDIH)=8.705 E(NCS )=0.000 E(NOE )=90.288 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.893 E(kin)=32.253 temperature=1.837 | | Etotal =108.731 grad(E)=0.231 E(BOND)=40.965 E(ANGL)=24.923 | | E(DIHE)=6.258 E(IMPR)=9.604 E(VDW )=51.082 E(ELEC)=129.382 | | E(HARM)=0.000 E(CDIH)=1.871 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 | ------------------------------------------------------------------------------- NBONDS: found 786490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13970.916 E(kin)=3518.817 temperature=200.424 | | Etotal =-17489.733 grad(E)=22.813 E(BOND)=1498.863 E(ANGL)=1021.323 | | E(DIHE)=2853.716 E(IMPR)=238.262 E(VDW )=1151.563 E(ELEC)=-24345.977 | | E(HARM)=0.000 E(CDIH)=8.582 E(NCS )=0.000 E(NOE )=83.935 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13995.239 E(kin)=3503.876 temperature=199.573 | | Etotal =-17499.115 grad(E)=22.666 E(BOND)=1496.007 E(ANGL)=1022.603 | | E(DIHE)=2847.735 E(IMPR)=229.077 E(VDW )=1180.763 E(ELEC)=-24382.263 | | E(HARM)=0.000 E(CDIH)=8.740 E(NCS )=0.000 E(NOE )=98.224 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.746 E(kin)=30.620 temperature=1.744 | | Etotal =43.860 grad(E)=0.120 E(BOND)=39.227 E(ANGL)=15.757 | | E(DIHE)=4.113 E(IMPR)=7.984 E(VDW )=41.760 E(ELEC)=68.847 | | E(HARM)=0.000 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=8.885 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13947.855 E(kin)=3522.615 temperature=200.641 | | Etotal =-17470.469 grad(E)=22.697 E(BOND)=1504.817 E(ANGL)=1033.671 | | E(DIHE)=2857.733 E(IMPR)=225.249 E(VDW )=1176.636 E(ELEC)=-24369.560 | | E(HARM)=0.000 E(CDIH)=8.714 E(NCS )=0.000 E(NOE )=92.272 | | 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 200 steps ----------------------- | E(kin)+E(total)=110.671 E(kin)=33.640 temperature=1.916 | | Etotal =98.088 grad(E)=0.209 E(BOND)=40.855 E(ANGL)=23.849 | | E(DIHE)=8.180 E(IMPR)=9.486 E(VDW )=48.976 E(ELEC)=117.446 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=7.724 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 velocity [A/ps] : -0.00115 -0.00860 -0.04749 ang. mom. [amu A/ps] :-230865.25439-188846.68813 38645.79841 kin. ener. [Kcal/mol] : 0.82030 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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)=-14415.159 E(kin)=3049.743 temperature=173.707 | | Etotal =-17464.902 grad(E)=22.880 E(BOND)=1479.617 E(ANGL)=1055.250 | | E(DIHE)=2853.716 E(IMPR)=248.412 E(VDW )=1151.563 E(ELEC)=-24345.977 | | E(HARM)=0.000 E(CDIH)=8.582 E(NCS )=0.000 E(NOE )=83.935 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 787807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14892.615 E(kin)=3145.457 temperature=179.159 | | Etotal =-18038.072 grad(E)=21.221 E(BOND)=1392.943 E(ANGL)=901.414 | | E(DIHE)=2846.104 E(IMPR)=206.904 E(VDW )=1285.189 E(ELEC)=-24770.990 | | E(HARM)=0.000 E(CDIH)=6.696 E(NCS )=0.000 E(NOE )=93.668 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14707.458 E(kin)=3132.233 temperature=178.405 | | Etotal =-17839.691 grad(E)=21.618 E(BOND)=1430.467 E(ANGL)=948.166 | | E(DIHE)=2844.961 E(IMPR)=206.950 E(VDW )=1179.569 E(ELEC)=-24553.206 | | E(HARM)=0.000 E(CDIH)=6.899 E(NCS )=0.000 E(NOE )=96.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.312 E(kin)=32.976 temperature=1.878 | | Etotal =123.918 grad(E)=0.320 E(BOND)=24.585 E(ANGL)=31.272 | | E(DIHE)=7.550 E(IMPR)=9.448 E(VDW )=58.560 E(ELEC)=131.620 | | E(HARM)=0.000 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=6.387 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 788667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15038.467 E(kin)=3044.777 temperature=173.424 | | Etotal =-18083.244 grad(E)=21.159 E(BOND)=1463.272 E(ANGL)=914.931 | | E(DIHE)=2844.833 E(IMPR)=192.861 E(VDW )=1356.349 E(ELEC)=-24950.656 | | E(HARM)=0.000 E(CDIH)=10.090 E(NCS )=0.000 E(NOE )=85.077 | | 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)=-14993.175 E(kin)=3087.700 temperature=175.869 | | Etotal =-18080.875 grad(E)=21.121 E(BOND)=1412.524 E(ANGL)=922.904 | | E(DIHE)=2847.017 E(IMPR)=194.681 E(VDW )=1319.183 E(ELEC)=-24877.000 | | E(HARM)=0.000 E(CDIH)=7.917 E(NCS )=0.000 E(NOE )=91.899 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.331 E(kin)=18.859 temperature=1.074 | | Etotal =32.610 grad(E)=0.187 E(BOND)=20.407 E(ANGL)=18.847 | | E(DIHE)=2.587 E(IMPR)=5.844 E(VDW )=30.380 E(ELEC)=55.603 | | E(HARM)=0.000 E(CDIH)=1.335 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 100 steps ----------------------------- | E(kin)+E(total)=-14850.317 E(kin)=3109.966 temperature=177.137 | | Etotal =-17960.283 grad(E)=21.370 E(BOND)=1421.496 E(ANGL)=935.535 | | E(DIHE)=2845.989 E(IMPR)=200.816 E(VDW )=1249.376 E(ELEC)=-24715.103 | | E(HARM)=0.000 E(CDIH)=7.408 E(NCS )=0.000 E(NOE )=94.201 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.236 E(kin)=34.890 temperature=1.987 | | Etotal =150.838 grad(E)=0.361 E(BOND)=24.309 E(ANGL)=28.743 | | E(DIHE)=5.736 E(IMPR)=9.967 E(VDW )=83.959 E(ELEC)=190.836 | | E(HARM)=0.000 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=5.655 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 789472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15088.104 E(kin)=3090.567 temperature=176.032 | | Etotal =-18178.671 grad(E)=20.961 E(BOND)=1408.799 E(ANGL)=905.642 | | E(DIHE)=2860.661 E(IMPR)=191.976 E(VDW )=1316.775 E(ELEC)=-24959.234 | | E(HARM)=0.000 E(CDIH)=8.742 E(NCS )=0.000 E(NOE )=87.968 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15055.022 E(kin)=3079.640 temperature=175.410 | | Etotal =-18134.663 grad(E)=21.021 E(BOND)=1407.975 E(ANGL)=914.746 | | E(DIHE)=2847.089 E(IMPR)=195.595 E(VDW )=1336.294 E(ELEC)=-24935.094 | | E(HARM)=0.000 E(CDIH)=7.384 E(NCS )=0.000 E(NOE )=91.349 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.963 E(kin)=15.149 temperature=0.863 | | Etotal =22.950 grad(E)=0.122 E(BOND)=19.997 E(ANGL)=11.038 | | E(DIHE)=5.247 E(IMPR)=5.606 E(VDW )=15.549 E(ELEC)=29.242 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=5.453 | | 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)=-14918.552 E(kin)=3099.858 temperature=176.561 | | Etotal =-18018.410 grad(E)=21.253 E(BOND)=1416.989 E(ANGL)=928.605 | | E(DIHE)=2846.355 E(IMPR)=199.075 E(VDW )=1278.349 E(ELEC)=-24788.433 | | E(HARM)=0.000 E(CDIH)=7.400 E(NCS )=0.000 E(NOE )=93.250 | | 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 150 steps ----------------------- | E(kin)+E(total)=174.150 E(kin)=33.052 temperature=1.883 | | Etotal =148.664 grad(E)=0.345 E(BOND)=23.830 E(ANGL)=26.218 | | E(DIHE)=5.602 E(IMPR)=9.097 E(VDW )=80.367 E(ELEC)=187.932 | | E(HARM)=0.000 E(CDIH)=1.529 E(NCS )=0.000 E(NOE )=5.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15143.251 E(kin)=3097.858 temperature=176.447 | | Etotal =-18241.108 grad(E)=20.645 E(BOND)=1381.437 E(ANGL)=925.228 | | E(DIHE)=2852.518 E(IMPR)=185.292 E(VDW )=1310.940 E(ELEC)=-24995.078 | | E(HARM)=0.000 E(CDIH)=9.350 E(NCS )=0.000 E(NOE )=89.205 | | 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)=-15103.142 E(kin)=3078.918 temperature=175.369 | | Etotal =-18182.060 grad(E)=20.958 E(BOND)=1393.781 E(ANGL)=907.408 | | E(DIHE)=2857.619 E(IMPR)=194.493 E(VDW )=1328.306 E(ELEC)=-24959.333 | | E(HARM)=0.000 E(CDIH)=8.027 E(NCS )=0.000 E(NOE )=87.640 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.066 E(kin)=14.371 temperature=0.819 | | Etotal =25.666 grad(E)=0.139 E(BOND)=13.210 E(ANGL)=14.178 | | E(DIHE)=3.263 E(IMPR)=7.517 E(VDW )=9.812 E(ELEC)=25.099 | | E(HARM)=0.000 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=2.544 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14964.699 E(kin)=3094.623 temperature=176.263 | | Etotal =-18059.322 grad(E)=21.179 E(BOND)=1411.187 E(ANGL)=923.306 | | E(DIHE)=2849.171 E(IMPR)=197.930 E(VDW )=1290.838 E(ELEC)=-24831.158 | | E(HARM)=0.000 E(CDIH)=7.557 E(NCS )=0.000 E(NOE )=91.848 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.903 E(kin)=30.873 temperature=1.758 | | Etotal =147.519 grad(E)=0.332 E(BOND)=23.886 E(ANGL)=25.496 | | E(DIHE)=7.070 E(IMPR)=8.952 E(VDW )=73.049 E(ELEC)=179.228 | | E(HARM)=0.000 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=5.683 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 velocity [A/ps] : 0.01378 -0.04112 0.00018 ang. mom. [amu A/ps] : -3606.04271 11237.60159 57472.92729 kin. ener. [Kcal/mol] : 0.66188 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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)=-15594.703 E(kin)=2617.587 temperature=149.092 | | Etotal =-18212.290 grad(E)=20.767 E(BOND)=1371.149 E(ANGL)=957.071 | | E(DIHE)=2852.518 E(IMPR)=192.554 E(VDW )=1310.940 E(ELEC)=-24995.078 | | E(HARM)=0.000 E(CDIH)=9.350 E(NCS )=0.000 E(NOE )=89.205 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16014.023 E(kin)=2664.671 temperature=151.774 | | Etotal =-18678.694 grad(E)=19.413 E(BOND)=1294.552 E(ANGL)=831.261 | | E(DIHE)=2847.789 E(IMPR)=176.602 E(VDW )=1396.479 E(ELEC)=-25323.405 | | E(HARM)=0.000 E(CDIH)=11.067 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15833.773 E(kin)=2685.167 temperature=152.941 | | Etotal =-18518.939 grad(E)=19.915 E(BOND)=1313.451 E(ANGL)=847.954 | | E(DIHE)=2854.090 E(IMPR)=184.384 E(VDW )=1340.259 E(ELEC)=-25154.148 | | E(HARM)=0.000 E(CDIH)=8.013 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.115 E(kin)=27.462 temperature=1.564 | | Etotal =118.684 grad(E)=0.331 E(BOND)=22.048 E(ANGL)=28.753 | | E(DIHE)=5.458 E(IMPR)=8.458 E(VDW )=34.019 E(ELEC)=109.003 | | E(HARM)=0.000 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=6.085 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16076.338 E(kin)=2643.521 temperature=150.569 | | Etotal =-18719.858 grad(E)=19.264 E(BOND)=1288.506 E(ANGL)=806.707 | | E(DIHE)=2842.904 E(IMPR)=184.603 E(VDW )=1442.098 E(ELEC)=-25374.667 | | E(HARM)=0.000 E(CDIH)=10.669 E(NCS )=0.000 E(NOE )=79.322 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16049.494 E(kin)=2640.467 temperature=150.395 | | Etotal =-18689.961 grad(E)=19.531 E(BOND)=1297.135 E(ANGL)=819.156 | | E(DIHE)=2849.617 E(IMPR)=181.497 E(VDW )=1415.323 E(ELEC)=-25348.192 | | E(HARM)=0.000 E(CDIH)=7.923 E(NCS )=0.000 E(NOE )=87.580 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.501 E(kin)=19.324 temperature=1.101 | | Etotal =24.313 grad(E)=0.185 E(BOND)=18.122 E(ANGL)=16.203 | | E(DIHE)=6.753 E(IMPR)=5.814 E(VDW )=11.577 E(ELEC)=22.851 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=4.880 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15941.633 E(kin)=2662.817 temperature=151.668 | | Etotal =-18604.450 grad(E)=19.723 E(BOND)=1305.293 E(ANGL)=833.555 | | E(DIHE)=2851.854 E(IMPR)=182.940 E(VDW )=1377.791 E(ELEC)=-25251.170 | | E(HARM)=0.000 E(CDIH)=7.968 E(NCS )=0.000 E(NOE )=87.319 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.310 E(kin)=32.609 temperature=1.857 | | Etotal =121.040 grad(E)=0.330 E(BOND)=21.767 E(ANGL)=27.422 | | E(DIHE)=6.534 E(IMPR)=7.400 E(VDW )=45.324 E(ELEC)=124.961 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=5.521 | | 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 795267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16090.935 E(kin)=2641.181 temperature=150.436 | | Etotal =-18732.116 grad(E)=19.557 E(BOND)=1278.477 E(ANGL)=822.782 | | E(DIHE)=2831.134 E(IMPR)=173.241 E(VDW )=1465.830 E(ELEC)=-25398.946 | | E(HARM)=0.000 E(CDIH)=8.879 E(NCS )=0.000 E(NOE )=86.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16087.503 E(kin)=2635.950 temperature=150.138 | | Etotal =-18723.453 grad(E)=19.463 E(BOND)=1295.269 E(ANGL)=813.975 | | E(DIHE)=2840.375 E(IMPR)=179.443 E(VDW )=1452.419 E(ELEC)=-25400.549 | | E(HARM)=0.000 E(CDIH)=7.598 E(NCS )=0.000 E(NOE )=88.019 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.191 E(kin)=17.380 temperature=0.990 | | Etotal =18.951 grad(E)=0.198 E(BOND)=19.829 E(ANGL)=16.254 | | E(DIHE)=3.961 E(IMPR)=7.168 E(VDW )=15.840 E(ELEC)=21.337 | | E(HARM)=0.000 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=4.619 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15990.257 E(kin)=2653.861 temperature=151.158 | | Etotal =-18644.118 grad(E)=19.636 E(BOND)=1301.952 E(ANGL)=827.028 | | E(DIHE)=2848.027 E(IMPR)=181.774 E(VDW )=1402.667 E(ELEC)=-25300.963 | | E(HARM)=0.000 E(CDIH)=7.845 E(NCS )=0.000 E(NOE )=87.553 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.122 E(kin)=31.145 temperature=1.774 | | Etotal =114.166 grad(E)=0.317 E(BOND)=21.663 E(ANGL)=25.973 | | E(DIHE)=7.936 E(IMPR)=7.506 E(VDW )=51.873 E(ELEC)=124.582 | | E(HARM)=0.000 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=5.248 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 796388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16139.760 E(kin)=2618.165 temperature=149.125 | | Etotal =-18757.925 grad(E)=19.514 E(BOND)=1255.492 E(ANGL)=843.892 | | E(DIHE)=2846.325 E(IMPR)=191.673 E(VDW )=1388.324 E(ELEC)=-25375.945 | | E(HARM)=0.000 E(CDIH)=7.712 E(NCS )=0.000 E(NOE )=84.603 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16123.021 E(kin)=2639.009 temperature=150.312 | | Etotal =-18762.030 grad(E)=19.398 E(BOND)=1292.535 E(ANGL)=815.663 | | E(DIHE)=2840.310 E(IMPR)=179.344 E(VDW )=1424.178 E(ELEC)=-25412.260 | | E(HARM)=0.000 E(CDIH)=9.293 E(NCS )=0.000 E(NOE )=88.906 | | 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)=21.321 E(kin)=18.203 temperature=1.037 | | Etotal =26.322 grad(E)=0.224 E(BOND)=12.519 E(ANGL)=18.707 | | E(DIHE)=5.306 E(IMPR)=5.967 E(VDW )=23.273 E(ELEC)=17.440 | | E(HARM)=0.000 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=5.279 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16023.448 E(kin)=2650.148 temperature=150.947 | | Etotal =-18673.596 grad(E)=19.577 E(BOND)=1299.597 E(ANGL)=824.187 | | E(DIHE)=2846.098 E(IMPR)=181.167 E(VDW )=1408.045 E(ELEC)=-25328.787 | | E(HARM)=0.000 E(CDIH)=8.207 E(NCS )=0.000 E(NOE )=87.891 | | 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)=130.813 E(kin)=29.184 temperature=1.662 | | Etotal =112.051 grad(E)=0.314 E(BOND)=20.193 E(ANGL)=24.852 | | E(DIHE)=8.089 E(IMPR)=7.230 E(VDW )=47.331 E(ELEC)=118.486 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=5.289 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 velocity [A/ps] : 0.01717 -0.00623 -0.00876 ang. mom. [amu A/ps] : -20144.85125 -19786.39137 98471.84324 kin. ener. [Kcal/mol] : 0.14443 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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)=-16529.497 E(kin)=2193.486 temperature=124.936 | | Etotal =-18722.983 grad(E)=19.693 E(BOND)=1255.492 E(ANGL)=872.660 | | E(DIHE)=2846.325 E(IMPR)=197.846 E(VDW )=1388.324 E(ELEC)=-25375.945 | | E(HARM)=0.000 E(CDIH)=7.712 E(NCS )=0.000 E(NOE )=84.603 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 798136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17022.193 E(kin)=2209.188 temperature=125.831 | | Etotal =-19231.381 grad(E)=18.042 E(BOND)=1181.227 E(ANGL)=743.058 | | E(DIHE)=2847.127 E(IMPR)=155.616 E(VDW )=1455.998 E(ELEC)=-25717.227 | | E(HARM)=0.000 E(CDIH)=9.407 E(NCS )=0.000 E(NOE )=93.412 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16838.777 E(kin)=2254.786 temperature=128.428 | | Etotal =-19093.564 grad(E)=18.281 E(BOND)=1218.266 E(ANGL)=760.815 | | E(DIHE)=2851.804 E(IMPR)=166.733 E(VDW )=1384.074 E(ELEC)=-25574.276 | | E(HARM)=0.000 E(CDIH)=8.713 E(NCS )=0.000 E(NOE )=90.309 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.550 E(kin)=37.054 temperature=2.111 | | Etotal =130.237 grad(E)=0.437 E(BOND)=28.205 E(ANGL)=30.711 | | E(DIHE)=4.057 E(IMPR)=9.565 E(VDW )=39.950 E(ELEC)=118.448 | | E(HARM)=0.000 E(CDIH)=1.453 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 799175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17101.730 E(kin)=2177.673 temperature=124.036 | | Etotal =-19279.403 grad(E)=17.787 E(BOND)=1191.626 E(ANGL)=736.571 | | E(DIHE)=2839.725 E(IMPR)=164.116 E(VDW )=1555.294 E(ELEC)=-25857.733 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=85.376 | | 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)=-17084.233 E(kin)=2203.051 temperature=125.481 | | Etotal =-19287.283 grad(E)=17.806 E(BOND)=1200.704 E(ANGL)=730.155 | | E(DIHE)=2845.600 E(IMPR)=158.229 E(VDW )=1530.750 E(ELEC)=-25849.310 | | E(HARM)=0.000 E(CDIH)=7.634 E(NCS )=0.000 E(NOE )=88.954 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.813 E(kin)=21.000 temperature=1.196 | | Etotal =25.148 grad(E)=0.228 E(BOND)=16.570 E(ANGL)=14.154 | | E(DIHE)=3.172 E(IMPR)=4.720 E(VDW )=23.295 E(ELEC)=44.799 | | E(HARM)=0.000 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=4.025 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16961.505 E(kin)=2228.918 temperature=126.954 | | Etotal =-19190.423 grad(E)=18.043 E(BOND)=1209.485 E(ANGL)=745.485 | | E(DIHE)=2848.702 E(IMPR)=162.481 E(VDW )=1457.412 E(ELEC)=-25711.793 | | E(HARM)=0.000 E(CDIH)=8.173 E(NCS )=0.000 E(NOE )=89.631 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.799 E(kin)=39.701 temperature=2.261 | | Etotal =134.829 grad(E)=0.422 E(BOND)=24.742 E(ANGL)=28.403 | | E(DIHE)=4.783 E(IMPR)=8.658 E(VDW )=80.299 E(ELEC)=164.101 | | E(HARM)=0.000 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=4.397 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 800301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17095.599 E(kin)=2214.278 temperature=126.121 | | Etotal =-19309.877 grad(E)=17.711 E(BOND)=1183.517 E(ANGL)=720.597 | | E(DIHE)=2852.095 E(IMPR)=164.663 E(VDW )=1576.628 E(ELEC)=-25899.922 | | E(HARM)=0.000 E(CDIH)=8.525 E(NCS )=0.000 E(NOE )=84.018 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17112.412 E(kin)=2194.797 temperature=125.011 | | Etotal =-19307.209 grad(E)=17.769 E(BOND)=1196.368 E(ANGL)=716.948 | | E(DIHE)=2849.745 E(IMPR)=163.514 E(VDW )=1564.837 E(ELEC)=-25892.282 | | E(HARM)=0.000 E(CDIH)=7.684 E(NCS )=0.000 E(NOE )=85.977 | | 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)=14.860 E(kin)=16.954 temperature=0.966 | | Etotal =20.751 grad(E)=0.097 E(BOND)=20.680 E(ANGL)=14.128 | | E(DIHE)=5.613 E(IMPR)=5.502 E(VDW )=18.076 E(ELEC)=23.828 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=4.155 | | E(COUP)=0.000 E(CARB)=0.000 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)=-17011.807 E(kin)=2217.545 temperature=126.307 | | Etotal =-19229.352 grad(E)=17.952 E(BOND)=1205.112 E(ANGL)=735.973 | | E(DIHE)=2849.050 E(IMPR)=162.825 E(VDW )=1493.220 E(ELEC)=-25771.956 | | E(HARM)=0.000 E(CDIH)=8.010 E(NCS )=0.000 E(NOE )=88.413 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.447 E(kin)=37.487 temperature=2.135 | | Etotal =123.668 grad(E)=0.372 E(BOND)=24.267 E(ANGL)=28.024 | | E(DIHE)=5.099 E(IMPR)=7.765 E(VDW )=83.498 E(ELEC)=159.315 | | E(HARM)=0.000 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=4.649 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 801679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17118.215 E(kin)=2195.235 temperature=125.036 | | Etotal =-19313.450 grad(E)=17.933 E(BOND)=1181.838 E(ANGL)=743.884 | | E(DIHE)=2855.072 E(IMPR)=167.375 E(VDW )=1535.650 E(ELEC)=-25885.399 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=83.989 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17106.182 E(kin)=2197.466 temperature=125.163 | | Etotal =-19303.648 grad(E)=17.776 E(BOND)=1197.905 E(ANGL)=730.857 | | E(DIHE)=2850.767 E(IMPR)=163.076 E(VDW )=1548.201 E(ELEC)=-25891.151 | | E(HARM)=0.000 E(CDIH)=7.287 E(NCS )=0.000 E(NOE )=89.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.950 E(kin)=12.929 temperature=0.736 | | Etotal =14.034 grad(E)=0.107 E(BOND)=21.351 E(ANGL)=13.551 | | E(DIHE)=3.409 E(IMPR)=6.539 E(VDW )=18.828 E(ELEC)=20.231 | | E(HARM)=0.000 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=4.554 | | E(COUP)=0.000 E(CARB)=0.000 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)=-17035.401 E(kin)=2212.525 temperature=126.021 | | Etotal =-19247.926 grad(E)=17.908 E(BOND)=1203.311 E(ANGL)=734.694 | | E(DIHE)=2849.479 E(IMPR)=162.888 E(VDW )=1506.966 E(ELEC)=-25801.755 | | E(HARM)=0.000 E(CDIH)=7.829 E(NCS )=0.000 E(NOE )=88.662 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.235 E(kin)=34.225 temperature=1.949 | | Etotal =112.047 grad(E)=0.335 E(BOND)=23.777 E(ANGL)=25.295 | | E(DIHE)=4.791 E(IMPR)=7.478 E(VDW )=76.710 E(ELEC)=147.656 | | E(HARM)=0.000 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=4.645 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 velocity [A/ps] : 0.02027 -0.00552 -0.00795 ang. mom. [amu A/ps] :-118051.58735 45306.29872 -68776.44222 kin. ener. [Kcal/mol] : 0.17754 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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)=-17531.950 E(kin)=1757.476 temperature=100.102 | | Etotal =-19289.426 grad(E)=18.051 E(BOND)=1181.838 E(ANGL)=767.907 | | E(DIHE)=2855.072 E(IMPR)=167.375 E(VDW )=1535.650 E(ELEC)=-25885.399 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=83.989 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 802280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18021.518 E(kin)=1782.813 temperature=101.545 | | Etotal =-19804.332 grad(E)=16.139 E(BOND)=1102.799 E(ANGL)=632.829 | | E(DIHE)=2854.002 E(IMPR)=146.189 E(VDW )=1548.179 E(ELEC)=-26182.135 | | E(HARM)=0.000 E(CDIH)=7.943 E(NCS )=0.000 E(NOE )=85.862 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17825.252 E(kin)=1815.499 temperature=103.407 | | Etotal =-19640.751 grad(E)=16.583 E(BOND)=1123.666 E(ANGL)=655.375 | | E(DIHE)=2856.921 E(IMPR)=149.952 E(VDW )=1525.859 E(ELEC)=-26048.769 | | E(HARM)=0.000 E(CDIH)=7.113 E(NCS )=0.000 E(NOE )=89.131 | | 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)=149.027 E(kin)=26.771 temperature=1.525 | | Etotal =129.670 grad(E)=0.388 E(BOND)=26.020 E(ANGL)=28.773 | | E(DIHE)=2.561 E(IMPR)=5.178 E(VDW )=10.208 E(ELEC)=88.532 | | E(HARM)=0.000 E(CDIH)=0.954 E(NCS )=0.000 E(NOE )=4.529 | | 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 802604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18084.529 E(kin)=1764.899 temperature=100.525 | | Etotal =-19849.428 grad(E)=15.801 E(BOND)=1100.212 E(ANGL)=619.405 | | E(DIHE)=2846.054 E(IMPR)=147.400 E(VDW )=1607.183 E(ELEC)=-26255.470 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=80.449 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18065.629 E(kin)=1762.529 temperature=100.390 | | Etotal =-19828.158 grad(E)=16.042 E(BOND)=1100.632 E(ANGL)=614.074 | | E(DIHE)=2854.274 E(IMPR)=144.042 E(VDW )=1597.625 E(ELEC)=-26228.980 | | E(HARM)=0.000 E(CDIH)=6.976 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.679 E(kin)=15.610 temperature=0.889 | | Etotal =17.855 grad(E)=0.235 E(BOND)=16.813 E(ANGL)=13.555 | | E(DIHE)=2.986 E(IMPR)=6.186 E(VDW )=26.941 E(ELEC)=34.682 | | E(HARM)=0.000 E(CDIH)=1.444 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 100 steps ----------------------------- | E(kin)+E(total)=-17945.440 E(kin)=1789.014 temperature=101.898 | | Etotal =-19734.454 grad(E)=16.313 E(BOND)=1112.149 E(ANGL)=634.724 | | E(DIHE)=2855.598 E(IMPR)=146.997 E(VDW )=1561.742 E(ELEC)=-26138.874 | | E(HARM)=0.000 E(CDIH)=7.045 E(NCS )=0.000 E(NOE )=86.166 | | 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 100 steps ----------------------- | E(kin)+E(total)=160.180 E(kin)=34.375 temperature=1.958 | | Etotal =131.707 grad(E)=0.419 E(BOND)=24.749 E(ANGL)=30.533 | | E(DIHE)=3.080 E(IMPR)=6.424 E(VDW )=41.262 E(ELEC)=112.425 | | E(HARM)=0.000 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=5.218 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 803237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18083.296 E(kin)=1771.658 temperature=100.910 | | Etotal =-19854.954 grad(E)=15.973 E(BOND)=1079.878 E(ANGL)=614.217 | | E(DIHE)=2845.453 E(IMPR)=148.426 E(VDW )=1562.312 E(ELEC)=-26198.587 | | E(HARM)=0.000 E(CDIH)=6.833 E(NCS )=0.000 E(NOE )=86.515 | | 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)=-18080.600 E(kin)=1755.865 temperature=100.010 | | Etotal =-19836.465 grad(E)=15.998 E(BOND)=1096.374 E(ANGL)=618.996 | | E(DIHE)=2846.818 E(IMPR)=142.150 E(VDW )=1589.608 E(ELEC)=-26220.891 | | E(HARM)=0.000 E(CDIH)=6.329 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 50 steps ----------------------- | E(kin)+E(total)=4.602 E(kin)=10.706 temperature=0.610 | | Etotal =11.644 grad(E)=0.161 E(BOND)=14.137 E(ANGL)=12.362 | | E(DIHE)=3.333 E(IMPR)=6.229 E(VDW )=11.134 E(ELEC)=18.807 | | E(HARM)=0.000 E(CDIH)=1.141 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17990.493 E(kin)=1777.965 temperature=101.269 | | Etotal =-19768.458 grad(E)=16.208 E(BOND)=1106.891 E(ANGL)=629.481 | | E(DIHE)=2852.671 E(IMPR)=145.381 E(VDW )=1571.031 E(ELEC)=-26166.213 | | E(HARM)=0.000 E(CDIH)=6.806 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.505 E(kin)=32.713 temperature=1.863 | | Etotal =117.993 grad(E)=0.385 E(BOND)=23.027 E(ANGL)=26.971 | | E(DIHE)=5.211 E(IMPR)=6.758 E(VDW )=36.728 E(ELEC)=100.195 | | E(HARM)=0.000 E(CDIH)=1.245 E(NCS )=0.000 E(NOE )=5.178 | | 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 803755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18056.289 E(kin)=1747.852 temperature=99.554 | | Etotal =-19804.140 grad(E)=16.221 E(BOND)=1081.143 E(ANGL)=634.905 | | E(DIHE)=2839.148 E(IMPR)=145.644 E(VDW )=1500.740 E(ELEC)=-26101.057 | | E(HARM)=0.000 E(CDIH)=9.369 E(NCS )=0.000 E(NOE )=85.969 | | 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)=-18073.102 E(kin)=1752.208 temperature=99.802 | | Etotal =-19825.311 grad(E)=16.008 E(BOND)=1090.632 E(ANGL)=628.809 | | E(DIHE)=2851.733 E(IMPR)=144.899 E(VDW )=1518.419 E(ELEC)=-26153.056 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=86.633 | | 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)=11.350 E(kin)=13.352 temperature=0.760 | | Etotal =17.630 grad(E)=0.185 E(BOND)=13.848 E(ANGL)=15.205 | | E(DIHE)=6.047 E(IMPR)=6.660 E(VDW )=22.296 E(ELEC)=37.046 | | E(HARM)=0.000 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=3.261 | | 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)=-18011.146 E(kin)=1771.526 temperature=100.902 | | Etotal =-19782.671 grad(E)=16.158 E(BOND)=1102.826 E(ANGL)=629.313 | | E(DIHE)=2852.436 E(IMPR)=145.260 E(VDW )=1557.878 E(ELEC)=-26162.924 | | E(HARM)=0.000 E(CDIH)=6.760 E(NCS )=0.000 E(NOE )=85.779 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.113 E(kin)=31.170 temperature=1.775 | | Etotal =105.477 grad(E)=0.356 E(BOND)=22.253 E(ANGL)=24.565 | | E(DIHE)=5.447 E(IMPR)=6.737 E(VDW )=40.681 E(ELEC)=88.909 | | E(HARM)=0.000 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=4.797 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 velocity [A/ps] : 0.00261 -0.00265 0.01037 ang. mom. [amu A/ps] : 17765.40669 17697.51531 -89155.05706 kin. ener. [Kcal/mol] : 0.04271 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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)=-18487.892 E(kin)=1316.248 temperature=74.971 | | Etotal =-19804.140 grad(E)=16.221 E(BOND)=1081.143 E(ANGL)=634.905 | | E(DIHE)=2839.148 E(IMPR)=145.644 E(VDW )=1500.740 E(ELEC)=-26101.057 | | E(HARM)=0.000 E(CDIH)=9.369 E(NCS )=0.000 E(NOE )=85.969 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 805212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18979.215 E(kin)=1332.436 temperature=75.893 | | Etotal =-20311.650 grad(E)=14.063 E(BOND)=984.894 E(ANGL)=517.042 | | E(DIHE)=2843.511 E(IMPR)=121.914 E(VDW )=1602.709 E(ELEC)=-26472.009 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=84.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18792.423 E(kin)=1376.701 temperature=78.414 | | Etotal =-20169.124 grad(E)=14.377 E(BOND)=1010.994 E(ANGL)=547.760 | | E(DIHE)=2842.198 E(IMPR)=126.755 E(VDW )=1526.041 E(ELEC)=-26317.627 | | E(HARM)=0.000 E(CDIH)=5.865 E(NCS )=0.000 E(NOE )=88.890 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.379 E(kin)=32.203 temperature=1.834 | | Etotal =125.458 grad(E)=0.523 E(BOND)=21.680 E(ANGL)=29.437 | | E(DIHE)=2.573 E(IMPR)=5.540 E(VDW )=35.865 E(ELEC)=114.805 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=2.411 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 805646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19044.956 E(kin)=1310.743 temperature=74.657 | | Etotal =-20355.699 grad(E)=13.649 E(BOND)=1014.739 E(ANGL)=508.555 | | E(DIHE)=2841.792 E(IMPR)=119.725 E(VDW )=1681.478 E(ELEC)=-26609.949 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=82.253 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19020.117 E(kin)=1323.760 temperature=75.399 | | Etotal =-20343.877 grad(E)=13.825 E(BOND)=992.987 E(ANGL)=520.983 | | E(DIHE)=2843.825 E(IMPR)=117.979 E(VDW )=1656.168 E(ELEC)=-26564.627 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=82.804 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.955 E(kin)=13.581 temperature=0.774 | | Etotal =20.145 grad(E)=0.230 E(BOND)=17.220 E(ANGL)=14.247 | | E(DIHE)=3.152 E(IMPR)=4.232 E(VDW )=24.497 E(ELEC)=44.541 | | E(HARM)=0.000 E(CDIH)=0.914 E(NCS )=0.000 E(NOE )=2.314 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18906.270 E(kin)=1350.231 temperature=76.906 | | Etotal =-20256.500 grad(E)=14.101 E(BOND)=1001.990 E(ANGL)=534.372 | | E(DIHE)=2843.011 E(IMPR)=122.367 E(VDW )=1591.105 E(ELEC)=-26441.127 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=85.847 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.340 E(kin)=36.213 temperature=2.063 | | Etotal =125.329 grad(E)=0.489 E(BOND)=21.548 E(ANGL)=26.721 | | E(DIHE)=2.990 E(IMPR)=6.600 E(VDW )=71.948 E(ELEC)=151.110 | | E(HARM)=0.000 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=3.853 | | 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 807045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19055.992 E(kin)=1312.631 temperature=74.765 | | Etotal =-20368.623 grad(E)=13.686 E(BOND)=993.792 E(ANGL)=525.800 | | E(DIHE)=2845.958 E(IMPR)=120.857 E(VDW )=1653.332 E(ELEC)=-26603.440 | | E(HARM)=0.000 E(CDIH)=8.817 E(NCS )=0.000 E(NOE )=86.261 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19050.924 E(kin)=1318.222 temperature=75.083 | | Etotal =-20369.146 grad(E)=13.758 E(BOND)=993.352 E(ANGL)=516.327 | | E(DIHE)=2845.336 E(IMPR)=119.692 E(VDW )=1672.399 E(ELEC)=-26606.224 | | E(HARM)=0.000 E(CDIH)=7.392 E(NCS )=0.000 E(NOE )=82.580 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.380 E(kin)=10.741 temperature=0.612 | | Etotal =13.688 grad(E)=0.157 E(BOND)=18.472 E(ANGL)=9.459 | | E(DIHE)=2.603 E(IMPR)=3.174 E(VDW )=17.890 E(ELEC)=21.364 | | E(HARM)=0.000 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=1.792 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18954.488 E(kin)=1339.561 temperature=76.299 | | Etotal =-20294.049 grad(E)=13.987 E(BOND)=999.111 E(ANGL)=528.357 | | E(DIHE)=2843.786 E(IMPR)=121.476 E(VDW )=1618.203 E(ELEC)=-26496.159 | | E(HARM)=0.000 E(CDIH)=6.420 E(NCS )=0.000 E(NOE )=84.758 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.105 E(kin)=33.770 temperature=1.923 | | Etotal =115.559 grad(E)=0.440 E(BOND)=20.973 E(ANGL)=24.046 | | E(DIHE)=3.069 E(IMPR)=5.830 E(VDW )=70.896 E(ELEC)=146.397 | | E(HARM)=0.000 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=3.652 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 807486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19022.501 E(kin)=1328.666 temperature=75.678 | | Etotal =-20351.167 grad(E)=13.704 E(BOND)=983.864 E(ANGL)=549.930 | | E(DIHE)=2844.995 E(IMPR)=113.833 E(VDW )=1589.248 E(ELEC)=-26520.470 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=82.118 | | 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)=-19030.705 E(kin)=1313.110 temperature=74.792 | | Etotal =-20343.815 grad(E)=13.805 E(BOND)=988.373 E(ANGL)=532.732 | | E(DIHE)=2842.624 E(IMPR)=116.224 E(VDW )=1587.436 E(ELEC)=-26501.632 | | E(HARM)=0.000 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=84.194 | | 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)=10.552 E(kin)=8.654 temperature=0.493 | | Etotal =10.386 grad(E)=0.095 E(BOND)=17.691 E(ANGL)=10.254 | | E(DIHE)=2.485 E(IMPR)=4.122 E(VDW )=28.355 E(ELEC)=36.134 | | E(HARM)=0.000 E(CDIH)=0.985 E(NCS )=0.000 E(NOE )=3.946 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18973.542 E(kin)=1332.948 temperature=75.922 | | Etotal =-20306.491 grad(E)=13.941 E(BOND)=996.426 E(ANGL)=529.450 | | E(DIHE)=2843.496 E(IMPR)=120.163 E(VDW )=1610.511 E(ELEC)=-26497.527 | | E(HARM)=0.000 E(CDIH)=6.373 E(NCS )=0.000 E(NOE )=84.617 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.197 E(kin)=31.705 temperature=1.806 | | Etotal =102.502 grad(E)=0.392 E(BOND)=20.731 E(ANGL)=21.530 | | E(DIHE)=2.977 E(IMPR)=5.908 E(VDW )=64.407 E(ELEC)=128.086 | | E(HARM)=0.000 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=3.736 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 velocity [A/ps] : 0.00845 -0.00063 0.00144 ang. mom. [amu A/ps] : 47734.12436 13228.15453 75469.98883 kin. ener. [Kcal/mol] : 0.02602 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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)=-19482.306 E(kin)=868.861 temperature=49.488 | | Etotal =-20351.167 grad(E)=13.704 E(BOND)=983.864 E(ANGL)=549.930 | | E(DIHE)=2844.995 E(IMPR)=113.833 E(VDW )=1589.248 E(ELEC)=-26520.470 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=82.118 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 808478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19922.959 E(kin)=902.555 temperature=51.408 | | Etotal =-20825.514 grad(E)=11.395 E(BOND)=888.292 E(ANGL)=426.689 | | E(DIHE)=2834.933 E(IMPR)=102.598 E(VDW )=1624.174 E(ELEC)=-26791.326 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=83.417 | | 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)=-19757.653 E(kin)=932.081 temperature=53.089 | | Etotal =-20689.735 grad(E)=11.826 E(BOND)=902.425 E(ANGL)=454.634 | | E(DIHE)=2842.322 E(IMPR)=102.730 E(VDW )=1576.203 E(ELEC)=-26654.751 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=81.297 | | 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 50 steps ----------------------- | E(kin)+E(total)=134.024 E(kin)=30.318 temperature=1.727 | | Etotal =112.213 grad(E)=0.526 E(BOND)=18.412 E(ANGL)=21.447 | | E(DIHE)=3.974 E(IMPR)=4.522 E(VDW )=27.044 E(ELEC)=94.648 | | E(HARM)=0.000 E(CDIH)=0.497 E(NCS )=0.000 E(NOE )=1.698 | | 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 808906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19999.331 E(kin)=877.010 temperature=49.953 | | Etotal =-20876.341 grad(E)=11.061 E(BOND)=909.536 E(ANGL)=401.885 | | E(DIHE)=2834.465 E(IMPR)=99.431 E(VDW )=1701.818 E(ELEC)=-26907.488 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=79.967 | | 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)=-19972.427 E(kin)=886.326 temperature=50.483 | | Etotal =-20858.753 grad(E)=11.180 E(BOND)=887.858 E(ANGL)=423.264 | | E(DIHE)=2836.499 E(IMPR)=100.039 E(VDW )=1663.725 E(ELEC)=-26857.890 | | E(HARM)=0.000 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=81.612 | | 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)=20.833 E(kin)=12.946 temperature=0.737 | | Etotal =20.913 grad(E)=0.241 E(BOND)=15.221 E(ANGL)=8.738 | | E(DIHE)=1.899 E(IMPR)=3.222 E(VDW )=27.403 E(ELEC)=44.085 | | E(HARM)=0.000 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=1.660 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19865.040 E(kin)=909.203 temperature=51.786 | | Etotal =-20774.244 grad(E)=11.503 E(BOND)=895.142 E(ANGL)=438.949 | | E(DIHE)=2839.411 E(IMPR)=101.385 E(VDW )=1619.964 E(ELEC)=-26756.320 | | E(HARM)=0.000 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=81.454 | | 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)=143.980 E(kin)=32.662 temperature=1.860 | | Etotal =116.860 grad(E)=0.521 E(BOND)=18.395 E(ANGL)=22.676 | | E(DIHE)=4.264 E(IMPR)=4.150 E(VDW )=51.538 E(ELEC)=125.568 | | E(HARM)=0.000 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=1.687 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 809910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19999.732 E(kin)=889.536 temperature=50.666 | | Etotal =-20889.268 grad(E)=10.891 E(BOND)=862.458 E(ANGL)=405.573 | | E(DIHE)=2846.844 E(IMPR)=99.110 E(VDW )=1705.934 E(ELEC)=-26894.623 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=80.296 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20002.582 E(kin)=878.130 temperature=50.016 | | Etotal =-20880.712 grad(E)=11.077 E(BOND)=881.240 E(ANGL)=420.471 | | E(DIHE)=2838.965 E(IMPR)=96.303 E(VDW )=1721.614 E(ELEC)=-26924.891 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=80.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.135 E(kin)=10.194 temperature=0.581 | | Etotal =10.011 grad(E)=0.164 E(BOND)=12.968 E(ANGL)=8.272 | | E(DIHE)=2.791 E(IMPR)=2.817 E(VDW )=11.601 E(ELEC)=19.734 | | E(HARM)=0.000 E(CDIH)=0.988 E(NCS )=0.000 E(NOE )=1.419 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19910.887 E(kin)=898.846 temperature=51.196 | | Etotal =-20809.733 grad(E)=11.361 E(BOND)=890.508 E(ANGL)=432.790 | | E(DIHE)=2839.262 E(IMPR)=99.691 E(VDW )=1653.847 E(ELEC)=-26812.511 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=81.040 | | E(COUP)=0.000 E(CARB)=0.000 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)=134.259 E(kin)=30.990 temperature=1.765 | | Etotal =107.966 grad(E)=0.480 E(BOND)=18.016 E(ANGL)=21.011 | | E(DIHE)=3.842 E(IMPR)=4.457 E(VDW )=64.123 E(ELEC)=130.215 | | E(HARM)=0.000 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=1.706 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 810478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19968.289 E(kin)=853.468 temperature=48.612 | | Etotal =-20821.757 grad(E)=11.510 E(BOND)=887.256 E(ANGL)=437.232 | | E(DIHE)=2829.423 E(IMPR)=101.561 E(VDW )=1665.565 E(ELEC)=-26832.551 | | E(HARM)=0.000 E(CDIH)=6.675 E(NCS )=0.000 E(NOE )=83.081 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19983.527 E(kin)=873.617 temperature=49.759 | | Etotal =-20857.144 grad(E)=11.132 E(BOND)=883.702 E(ANGL)=422.970 | | E(DIHE)=2839.256 E(IMPR)=98.320 E(VDW )=1676.861 E(ELEC)=-26868.372 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=84.349 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.720 E(kin)=7.687 temperature=0.438 | | Etotal =11.420 grad(E)=0.130 E(BOND)=10.242 E(ANGL)=8.926 | | E(DIHE)=5.109 E(IMPR)=3.058 E(VDW )=13.888 E(ELEC)=21.830 | | E(HARM)=0.000 E(CDIH)=0.696 E(NCS )=0.000 E(NOE )=1.874 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19929.047 E(kin)=892.538 temperature=50.837 | | Etotal =-20821.586 grad(E)=11.304 E(BOND)=888.806 E(ANGL)=430.335 | | E(DIHE)=2839.261 E(IMPR)=99.348 E(VDW )=1659.601 E(ELEC)=-26826.476 | | E(HARM)=0.000 E(CDIH)=5.673 E(NCS )=0.000 E(NOE )=81.867 | | 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 200 steps ----------------------- | E(kin)+E(total)=120.530 E(kin)=29.231 temperature=1.665 | | Etotal =95.899 grad(E)=0.432 E(BOND)=16.684 E(ANGL)=19.212 | | E(DIHE)=4.195 E(IMPR)=4.194 E(VDW )=56.845 E(ELEC)=115.850 | | E(HARM)=0.000 E(CDIH)=0.857 E(NCS )=0.000 E(NOE )=2.261 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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 5890 SELRPN: 979 atoms have been selected out of 5890 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 5890 SELRPN: 979 atoms have been selected out of 5890 SELRPN: 979 atoms have been selected out of 5890 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 SELRPN: 5890 atoms have been selected out of 5890 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 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 SELRPN: 10 atoms have been selected out of 5890 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 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 SELRPN: 7 atoms have been selected out of 5890 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 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 SELRPN: 12 atoms have been selected out of 5890 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 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 SELRPN: 5 atoms have been selected out of 5890 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 119 atoms have been selected out of 5890 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 SELRPN: 124 atoms have been selected out of 5890 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5890 atoms have been selected out of 5890 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= 17670 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 velocity [A/ps] : 0.00821 0.00550 -0.01378 ang. mom. [amu A/ps] : 50282.54459 52865.71235 -79763.98359 kin. ener. [Kcal/mol] : 0.10118 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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)=-20379.828 E(kin)=441.929 temperature=25.171 | | Etotal =-20821.757 grad(E)=11.510 E(BOND)=887.256 E(ANGL)=437.232 | | E(DIHE)=2829.423 E(IMPR)=101.561 E(VDW )=1665.565 E(ELEC)=-26832.551 | | E(HARM)=0.000 E(CDIH)=6.675 E(NCS )=0.000 E(NOE )=83.081 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20869.013 E(kin)=456.405 temperature=25.996 | | Etotal =-21325.418 grad(E)=7.900 E(BOND)=777.913 E(ANGL)=324.482 | | E(DIHE)=2832.171 E(IMPR)=73.758 E(VDW )=1694.722 E(ELEC)=-27113.023 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=79.446 | | 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)=-20694.405 E(kin)=498.371 temperature=28.386 | | Etotal =-21192.776 grad(E)=8.662 E(BOND)=799.044 E(ANGL)=349.867 | | E(DIHE)=2831.566 E(IMPR)=81.088 E(VDW )=1653.128 E(ELEC)=-26995.133 | | E(HARM)=0.000 E(CDIH)=5.078 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.572 E(kin)=34.594 temperature=1.970 | | Etotal =119.223 grad(E)=0.718 E(BOND)=19.401 E(ANGL)=23.951 | | E(DIHE)=2.403 E(IMPR)=4.438 E(VDW )=20.095 E(ELEC)=86.141 | | E(HARM)=0.000 E(CDIH)=0.635 E(NCS )=0.000 E(NOE )=1.599 | | 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 811828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20927.923 E(kin)=443.118 temperature=25.239 | | Etotal =-21371.042 grad(E)=7.527 E(BOND)=789.694 E(ANGL)=316.289 | | E(DIHE)=2828.302 E(IMPR)=76.695 E(VDW )=1794.359 E(ELEC)=-27259.475 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=79.935 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20904.805 E(kin)=445.656 temperature=25.384 | | Etotal =-21350.462 grad(E)=7.800 E(BOND)=782.183 E(ANGL)=326.259 | | E(DIHE)=2829.811 E(IMPR)=75.165 E(VDW )=1765.890 E(ELEC)=-27214.533 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=79.839 | | 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)=16.904 E(kin)=9.096 temperature=0.518 | | Etotal =17.146 grad(E)=0.262 E(BOND)=8.444 E(ANGL)=6.628 | | E(DIHE)=0.765 E(IMPR)=1.785 E(VDW )=31.343 E(ELEC)=44.435 | | E(HARM)=0.000 E(CDIH)=0.968 E(NCS )=0.000 E(NOE )=2.222 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20799.605 E(kin)=472.014 temperature=26.885 | | Etotal =-21271.619 grad(E)=8.231 E(BOND)=790.614 E(ANGL)=338.063 | | E(DIHE)=2830.689 E(IMPR)=78.126 E(VDW )=1709.509 E(ELEC)=-27104.833 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=81.212 | | E(COUP)=0.000 E(CARB)=0.000 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)=148.656 E(kin)=36.530 temperature=2.081 | | Etotal =116.061 grad(E)=0.691 E(BOND)=17.173 E(ANGL)=21.169 | | E(DIHE)=1.988 E(IMPR)=4.496 E(VDW )=62.224 E(ELEC)=129.350 | | E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=2.374 | | 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 812471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20920.568 E(kin)=443.108 temperature=25.238 | | Etotal =-21363.676 grad(E)=7.620 E(BOND)=778.806 E(ANGL)=321.858 | | E(DIHE)=2832.357 E(IMPR)=78.901 E(VDW )=1734.810 E(ELEC)=-27197.188 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=82.183 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20930.832 E(kin)=438.088 temperature=24.953 | | Etotal =-21368.920 grad(E)=7.699 E(BOND)=779.056 E(ANGL)=325.966 | | E(DIHE)=2829.509 E(IMPR)=76.670 E(VDW )=1771.727 E(ELEC)=-27237.585 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=80.673 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.327 E(kin)=6.646 temperature=0.379 | | Etotal =8.459 grad(E)=0.166 E(BOND)=6.286 E(ANGL)=4.658 | | E(DIHE)=1.971 E(IMPR)=2.278 E(VDW )=21.318 E(ELEC)=26.274 | | E(HARM)=0.000 E(CDIH)=0.619 E(NCS )=0.000 E(NOE )=1.570 | | 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)=-20843.347 E(kin)=460.705 temperature=26.241 | | Etotal =-21304.053 grad(E)=8.054 E(BOND)=786.761 E(ANGL)=334.030 | | E(DIHE)=2830.295 E(IMPR)=77.641 E(VDW )=1730.249 E(ELEC)=-27149.084 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=81.033 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.255 E(kin)=34.061 temperature=1.940 | | Etotal =105.394 grad(E)=0.625 E(BOND)=15.475 E(ANGL)=18.398 | | E(DIHE)=2.059 E(IMPR)=3.959 E(VDW )=59.941 E(ELEC)=123.696 | | E(HARM)=0.000 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=2.154 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 813290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20884.600 E(kin)=429.394 temperature=24.457 | | Etotal =-21313.994 grad(E)=8.146 E(BOND)=785.652 E(ANGL)=355.579 | | E(DIHE)=2830.412 E(IMPR)=77.224 E(VDW )=1706.769 E(ELEC)=-27153.064 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=79.368 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20906.455 E(kin)=434.493 temperature=24.748 | | Etotal =-21340.948 grad(E)=7.808 E(BOND)=777.040 E(ANGL)=332.702 | | E(DIHE)=2832.001 E(IMPR)=75.576 E(VDW )=1703.774 E(ELEC)=-27146.291 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=79.304 | | 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)=10.799 E(kin)=4.576 temperature=0.261 | | Etotal =13.081 grad(E)=0.151 E(BOND)=6.138 E(ANGL)=6.567 | | E(DIHE)=2.005 E(IMPR)=3.032 E(VDW )=13.318 E(ELEC)=21.798 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=1.635 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20859.124 E(kin)=454.152 temperature=25.868 | | Etotal =-21313.276 grad(E)=7.992 E(BOND)=784.331 E(ANGL)=333.698 | | E(DIHE)=2830.722 E(IMPR)=77.125 E(VDW )=1723.630 E(ELEC)=-27148.386 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=80.600 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.243 E(kin)=31.688 temperature=1.805 | | Etotal =92.892 grad(E)=0.557 E(BOND)=14.378 E(ANGL)=16.278 | | E(DIHE)=2.175 E(IMPR)=3.854 E(VDW )=53.577 E(ELEC)=107.683 | | E(HARM)=0.000 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=2.170 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.68185 -24.36089 -39.34997 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= 17670 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21313.994 grad(E)=8.146 E(BOND)=785.652 E(ANGL)=355.579 | | E(DIHE)=2830.412 E(IMPR)=77.224 E(VDW )=1706.769 E(ELEC)=-27153.064 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=79.368 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21322.015 grad(E)=7.899 E(BOND)=781.923 E(ANGL)=351.888 | | E(DIHE)=2830.408 E(IMPR)=76.487 E(VDW )=1706.614 E(ELEC)=-27152.760 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=79.370 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21383.043 grad(E)=5.845 E(BOND)=752.398 E(ANGL)=323.896 | | E(DIHE)=2830.410 E(IMPR)=71.605 E(VDW )=1705.302 E(ELEC)=-27150.031 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=79.388 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21447.717 grad(E)=4.737 E(BOND)=710.117 E(ANGL)=295.060 | | E(DIHE)=2830.721 E(IMPR)=73.340 E(VDW )=1702.626 E(ELEC)=-27143.134 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=79.463 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21462.981 grad(E)=7.500 E(BOND)=688.844 E(ANGL)=286.888 | | E(DIHE)=2829.913 E(IMPR)=90.493 E(VDW )=1699.898 E(ELEC)=-27142.710 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=79.471 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21474.912 grad(E)=4.100 E(BOND)=694.702 E(ANGL)=289.211 | | E(DIHE)=2830.201 E(IMPR)=69.304 E(VDW )=1700.929 E(ELEC)=-27142.877 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=79.461 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21504.848 grad(E)=2.436 E(BOND)=683.211 E(ANGL)=280.390 | | E(DIHE)=2829.345 E(IMPR)=64.817 E(VDW )=1699.194 E(ELEC)=-27145.473 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=79.461 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21513.312 grad(E)=2.814 E(BOND)=681.404 E(ANGL)=276.071 | | E(DIHE)=2828.681 E(IMPR)=66.673 E(VDW )=1697.843 E(ELEC)=-27147.780 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=79.488 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-21523.893 grad(E)=4.006 E(BOND)=679.499 E(ANGL)=272.018 | | E(DIHE)=2828.678 E(IMPR)=69.384 E(VDW )=1695.704 E(ELEC)=-27152.918 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=79.600 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21526.090 grad(E)=2.710 E(BOND)=679.286 E(ANGL)=272.688 | | E(DIHE)=2828.645 E(IMPR)=64.656 E(VDW )=1696.300 E(ELEC)=-27151.409 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=79.561 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21538.862 grad(E)=2.596 E(BOND)=676.032 E(ANGL)=269.344 | | E(DIHE)=2828.936 E(IMPR)=64.442 E(VDW )=1694.276 E(ELEC)=-27155.575 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=79.668 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21538.939 grad(E)=2.805 E(BOND)=675.949 E(ANGL)=269.170 | | E(DIHE)=2828.965 E(IMPR)=65.103 E(VDW )=1694.115 E(ELEC)=-27155.924 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=79.679 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21556.881 grad(E)=1.719 E(BOND)=673.155 E(ANGL)=265.651 | | E(DIHE)=2828.979 E(IMPR)=60.926 E(VDW )=1691.367 E(ELEC)=-27160.676 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=79.821 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21560.226 grad(E)=2.171 E(BOND)=674.097 E(ANGL)=265.032 | | E(DIHE)=2829.057 E(IMPR)=61.802 E(VDW )=1689.769 E(ELEC)=-27163.778 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=79.953 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21576.219 grad(E)=1.821 E(BOND)=671.764 E(ANGL)=261.538 | | E(DIHE)=2828.849 E(IMPR)=60.299 E(VDW )=1687.113 E(ELEC)=-27169.997 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=80.129 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21577.317 grad(E)=2.325 E(BOND)=672.653 E(ANGL)=261.284 | | E(DIHE)=2828.805 E(IMPR)=61.279 E(VDW )=1686.335 E(ELEC)=-27172.091 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=80.206 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-21592.786 grad(E)=3.400 E(BOND)=674.234 E(ANGL)=258.697 | | E(DIHE)=2828.926 E(IMPR)=63.619 E(VDW )=1683.168 E(ELEC)=-27186.316 | | E(HARM)=0.000 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=80.553 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21592.926 grad(E)=3.099 E(BOND)=673.791 E(ANGL)=258.688 | | E(DIHE)=2828.909 E(IMPR)=62.541 E(VDW )=1683.396 E(ELEC)=-27185.088 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=80.519 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21606.316 grad(E)=2.838 E(BOND)=677.047 E(ANGL)=258.579 | | E(DIHE)=2829.297 E(IMPR)=62.082 E(VDW )=1681.238 E(ELEC)=-27199.777 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=80.871 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21606.592 grad(E)=2.455 E(BOND)=676.280 E(ANGL)=258.307 | | E(DIHE)=2829.242 E(IMPR)=60.927 E(VDW )=1681.449 E(ELEC)=-27197.955 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=80.823 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21618.279 grad(E)=1.778 E(BOND)=676.418 E(ANGL)=256.938 | | E(DIHE)=2829.296 E(IMPR)=59.261 E(VDW )=1680.592 E(ELEC)=-27205.934 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=80.959 | | 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= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-21620.039 grad(E)=2.414 E(BOND)=677.886 E(ANGL)=256.766 | | E(DIHE)=2829.357 E(IMPR)=60.948 E(VDW )=1680.267 E(ELEC)=-27210.442 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=81.048 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-21626.825 grad(E)=2.919 E(BOND)=681.498 E(ANGL)=255.113 | | E(DIHE)=2829.011 E(IMPR)=63.296 E(VDW )=1679.820 E(ELEC)=-27220.771 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=81.122 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-21628.835 grad(E)=1.814 E(BOND)=679.379 E(ANGL)=255.178 | | E(DIHE)=2829.112 E(IMPR)=59.899 E(VDW )=1679.864 E(ELEC)=-27217.440 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=81.092 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21635.280 grad(E)=1.374 E(BOND)=678.649 E(ANGL)=253.991 | | E(DIHE)=2828.968 E(IMPR)=58.574 E(VDW )=1679.672 E(ELEC)=-27220.210 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=80.994 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21635.909 grad(E)=1.799 E(BOND)=678.859 E(ANGL)=253.820 | | E(DIHE)=2828.922 E(IMPR)=59.193 E(VDW )=1679.636 E(ELEC)=-27221.384 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=80.954 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21642.819 grad(E)=2.099 E(BOND)=677.431 E(ANGL)=253.134 | | E(DIHE)=2828.683 E(IMPR)=58.993 E(VDW )=1679.724 E(ELEC)=-27225.653 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=80.712 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21642.819 grad(E)=2.085 E(BOND)=677.433 E(ANGL)=253.133 | | E(DIHE)=2828.685 E(IMPR)=58.963 E(VDW )=1679.722 E(ELEC)=-27225.625 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=80.713 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21652.099 grad(E)=1.388 E(BOND)=675.658 E(ANGL)=252.671 | | E(DIHE)=2828.450 E(IMPR)=57.442 E(VDW )=1680.240 E(ELEC)=-27231.269 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=80.467 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21653.336 grad(E)=1.810 E(BOND)=675.661 E(ANGL)=253.107 | | E(DIHE)=2828.362 E(IMPR)=58.436 E(VDW )=1680.651 E(ELEC)=-27234.206 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=80.352 | | 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= 0.0003 ----------------------- | Etotal =-21662.504 grad(E)=1.368 E(BOND)=673.665 E(ANGL)=252.724 | | E(DIHE)=2828.503 E(IMPR)=57.586 E(VDW )=1681.745 E(ELEC)=-27241.240 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=80.150 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21662.730 grad(E)=1.585 E(BOND)=673.793 E(ANGL)=252.911 | | E(DIHE)=2828.543 E(IMPR)=58.048 E(VDW )=1682.002 E(ELEC)=-27242.528 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=80.118 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21664.388 grad(E)=3.267 E(BOND)=673.181 E(ANGL)=252.906 | | E(DIHE)=2827.960 E(IMPR)=61.890 E(VDW )=1683.525 E(ELEC)=-27248.060 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=79.883 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21666.779 grad(E)=1.718 E(BOND)=672.863 E(ANGL)=252.588 | | E(DIHE)=2828.204 E(IMPR)=58.098 E(VDW )=1682.810 E(ELEC)=-27245.661 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=79.980 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21671.765 grad(E)=1.124 E(BOND)=672.107 E(ANGL)=252.093 | | E(DIHE)=2827.730 E(IMPR)=57.083 E(VDW )=1683.577 E(ELEC)=-27248.471 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=79.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21672.047 grad(E)=1.370 E(BOND)=672.173 E(ANGL)=252.156 | | E(DIHE)=2827.596 E(IMPR)=57.438 E(VDW )=1683.836 E(ELEC)=-27249.313 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=79.800 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21677.351 grad(E)=1.084 E(BOND)=671.525 E(ANGL)=251.508 | | E(DIHE)=2827.513 E(IMPR)=56.933 E(VDW )=1684.529 E(ELEC)=-27253.287 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=79.708 | | 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= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-21680.205 grad(E)=1.758 E(BOND)=672.257 E(ANGL)=251.697 | | E(DIHE)=2827.430 E(IMPR)=57.897 E(VDW )=1685.721 E(ELEC)=-27259.005 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=79.598 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21681.489 grad(E)=3.240 E(BOND)=675.362 E(ANGL)=253.958 | | E(DIHE)=2827.431 E(IMPR)=61.937 E(VDW )=1688.510 E(ELEC)=-27272.354 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=79.365 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21684.633 grad(E)=1.571 E(BOND)=673.483 E(ANGL)=252.472 | | E(DIHE)=2827.418 E(IMPR)=57.404 E(VDW )=1687.151 E(ELEC)=-27266.266 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=79.462 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21689.851 grad(E)=1.042 E(BOND)=674.099 E(ANGL)=252.433 | | E(DIHE)=2827.438 E(IMPR)=56.563 E(VDW )=1688.432 E(ELEC)=-27272.455 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=79.329 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21691.239 grad(E)=1.397 E(BOND)=675.634 E(ANGL)=253.051 | | E(DIHE)=2827.479 E(IMPR)=57.005 E(VDW )=1689.624 E(ELEC)=-27277.673 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=79.227 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-21696.311 grad(E)=1.609 E(BOND)=676.168 E(ANGL)=251.990 | | E(DIHE)=2827.409 E(IMPR)=57.593 E(VDW )=1691.860 E(ELEC)=-27284.622 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=79.063 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21696.314 grad(E)=1.573 E(BOND)=676.130 E(ANGL)=251.996 | | E(DIHE)=2827.410 E(IMPR)=57.515 E(VDW )=1691.807 E(ELEC)=-27284.469 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=79.067 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21699.654 grad(E)=1.991 E(BOND)=676.935 E(ANGL)=250.591 | | E(DIHE)=2827.368 E(IMPR)=58.802 E(VDW )=1694.288 E(ELEC)=-27290.671 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=78.923 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-21700.096 grad(E)=1.431 E(BOND)=676.469 E(ANGL)=250.796 | | E(DIHE)=2827.374 E(IMPR)=57.649 E(VDW )=1693.626 E(ELEC)=-27289.099 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=78.957 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21704.050 grad(E)=1.014 E(BOND)=676.653 E(ANGL)=249.574 | | E(DIHE)=2827.582 E(IMPR)=56.835 E(VDW )=1695.241 E(ELEC)=-27292.924 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=78.871 | | 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= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21704.318 grad(E)=1.268 E(BOND)=676.969 E(ANGL)=249.323 | | E(DIHE)=2827.662 E(IMPR)=57.157 E(VDW )=1695.815 E(ELEC)=-27294.205 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=78.844 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21707.553 grad(E)=1.446 E(BOND)=677.632 E(ANGL)=248.655 | | E(DIHE)=2827.975 E(IMPR)=56.864 E(VDW )=1697.845 E(ELEC)=-27299.468 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=78.729 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21707.554 grad(E)=1.419 E(BOND)=677.608 E(ANGL)=248.659 | | E(DIHE)=2827.969 E(IMPR)=56.830 E(VDW )=1697.805 E(ELEC)=-27299.368 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=78.731 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21711.354 grad(E)=1.082 E(BOND)=678.321 E(ANGL)=248.449 | | E(DIHE)=2828.036 E(IMPR)=56.054 E(VDW )=1699.948 E(ELEC)=-27305.055 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=78.612 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21711.473 grad(E)=1.276 E(BOND)=678.628 E(ANGL)=248.519 | | E(DIHE)=2828.055 E(IMPR)=56.270 E(VDW )=1700.421 E(ELEC)=-27306.254 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=78.589 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21715.287 grad(E)=1.150 E(BOND)=677.802 E(ANGL)=247.841 | | E(DIHE)=2827.958 E(IMPR)=56.319 E(VDW )=1702.459 E(ELEC)=-27310.425 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=78.506 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21715.444 grad(E)=1.399 E(BOND)=677.776 E(ANGL)=247.804 | | E(DIHE)=2827.940 E(IMPR)=56.762 E(VDW )=1702.988 E(ELEC)=-27311.455 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=78.487 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21718.843 grad(E)=1.259 E(BOND)=676.511 E(ANGL)=247.299 | | E(DIHE)=2827.933 E(IMPR)=56.542 E(VDW )=1705.641 E(ELEC)=-27315.383 | | E(HARM)=0.000 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=78.403 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21718.915 grad(E)=1.086 E(BOND)=676.555 E(ANGL)=247.285 | | E(DIHE)=2827.931 E(IMPR)=56.285 E(VDW )=1705.294 E(ELEC)=-27314.890 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=78.413 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21721.742 grad(E)=0.776 E(BOND)=675.288 E(ANGL)=246.675 | | E(DIHE)=2827.955 E(IMPR)=55.992 E(VDW )=1706.744 E(ELEC)=-27316.939 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=78.368 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21722.116 grad(E)=1.037 E(BOND)=674.976 E(ANGL)=246.564 | | E(DIHE)=2827.977 E(IMPR)=56.308 E(VDW )=1707.525 E(ELEC)=-27317.999 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=78.347 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-21723.751 grad(E)=1.732 E(BOND)=675.482 E(ANGL)=246.797 | | E(DIHE)=2827.961 E(IMPR)=57.117 E(VDW )=1709.810 E(ELEC)=-27323.286 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=78.282 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-21724.135 grad(E)=1.165 E(BOND)=675.170 E(ANGL)=246.619 | | E(DIHE)=2827.963 E(IMPR)=56.284 E(VDW )=1709.101 E(ELEC)=-27321.683 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=78.300 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21726.360 grad(E)=0.937 E(BOND)=676.024 E(ANGL)=246.847 | | E(DIHE)=2827.816 E(IMPR)=56.101 E(VDW )=1710.718 E(ELEC)=-27326.184 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=78.278 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-21726.383 grad(E)=1.035 E(BOND)=676.164 E(ANGL)=246.904 | | E(DIHE)=2827.800 E(IMPR)=56.225 E(VDW )=1710.906 E(ELEC)=-27326.695 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=78.276 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21729.045 grad(E)=0.720 E(BOND)=676.644 E(ANGL)=246.735 | | E(DIHE)=2827.495 E(IMPR)=55.827 E(VDW )=1712.433 E(ELEC)=-27330.545 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=78.320 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0002 ----------------------- | Etotal =-21729.953 grad(E)=0.999 E(BOND)=677.678 E(ANGL)=246.954 | | E(DIHE)=2827.202 E(IMPR)=56.169 E(VDW )=1714.052 E(ELEC)=-27334.455 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=78.371 | | 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= 65 ------ stepsize= 0.0004 ----------------------- | Etotal =-21732.486 grad(E)=1.482 E(BOND)=677.537 E(ANGL)=245.535 | | E(DIHE)=2827.033 E(IMPR)=57.024 E(VDW )=1717.332 E(ELEC)=-27339.737 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=78.620 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-21732.639 grad(E)=1.181 E(BOND)=677.397 E(ANGL)=245.690 | | E(DIHE)=2827.061 E(IMPR)=56.543 E(VDW )=1716.681 E(ELEC)=-27338.721 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=78.570 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21734.325 grad(E)=1.357 E(BOND)=677.778 E(ANGL)=244.641 | | E(DIHE)=2827.028 E(IMPR)=57.102 E(VDW )=1719.445 E(ELEC)=-27343.247 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=78.777 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21734.597 grad(E)=0.935 E(BOND)=677.542 E(ANGL)=244.835 | | E(DIHE)=2827.034 E(IMPR)=56.471 E(VDW )=1718.679 E(ELEC)=-27342.021 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=78.719 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21736.487 grad(E)=0.661 E(BOND)=677.899 E(ANGL)=244.429 | | E(DIHE)=2827.041 E(IMPR)=56.396 E(VDW )=1719.976 E(ELEC)=-27345.070 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=78.761 | | 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= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-21737.285 grad(E)=0.917 E(BOND)=678.817 E(ANGL)=244.236 | | E(DIHE)=2827.064 E(IMPR)=56.850 E(VDW )=1721.570 E(ELEC)=-27348.698 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=78.816 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21739.043 grad(E)=1.516 E(BOND)=680.076 E(ANGL)=244.776 | | E(DIHE)=2827.134 E(IMPR)=57.331 E(VDW )=1724.475 E(ELEC)=-27355.662 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=78.817 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-21739.245 grad(E)=1.126 E(BOND)=679.637 E(ANGL)=244.557 | | E(DIHE)=2827.112 E(IMPR)=56.837 E(VDW )=1723.753 E(ELEC)=-27353.971 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=78.815 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21741.085 grad(E)=0.961 E(BOND)=679.972 E(ANGL)=244.922 | | E(DIHE)=2827.185 E(IMPR)=56.357 E(VDW )=1725.962 E(ELEC)=-27358.369 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=78.820 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21741.092 grad(E)=0.903 E(BOND)=679.930 E(ANGL)=244.885 | | E(DIHE)=2827.180 E(IMPR)=56.317 E(VDW )=1725.831 E(ELEC)=-27358.115 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=78.820 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21742.837 grad(E)=0.656 E(BOND)=679.127 E(ANGL)=244.487 | | E(DIHE)=2827.208 E(IMPR)=56.076 E(VDW )=1727.206 E(ELEC)=-27359.833 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=78.838 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-21743.342 grad(E)=0.944 E(BOND)=678.704 E(ANGL)=244.334 | | E(DIHE)=2827.248 E(IMPR)=56.353 E(VDW )=1728.477 E(ELEC)=-27361.374 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=78.858 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21744.730 grad(E)=1.343 E(BOND)=677.930 E(ANGL)=243.882 | | E(DIHE)=2827.218 E(IMPR)=57.067 E(VDW )=1731.376 E(ELEC)=-27365.156 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=78.853 | | 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= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-21744.968 grad(E)=0.937 E(BOND)=678.034 E(ANGL)=243.919 | | E(DIHE)=2827.223 E(IMPR)=56.476 E(VDW )=1730.559 E(ELEC)=-27364.112 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=78.853 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21746.893 grad(E)=0.696 E(BOND)=677.881 E(ANGL)=243.500 | | E(DIHE)=2827.179 E(IMPR)=56.605 E(VDW )=1732.692 E(ELEC)=-27367.642 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=78.811 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21746.966 grad(E)=0.833 E(BOND)=677.955 E(ANGL)=243.470 | | E(DIHE)=2827.175 E(IMPR)=56.816 E(VDW )=1733.208 E(ELEC)=-27368.476 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=78.802 | | 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-21748.556 grad(E)=0.837 E(BOND)=678.593 E(ANGL)=243.690 | | E(DIHE)=2827.096 E(IMPR)=57.128 E(VDW )=1735.414 E(ELEC)=-27373.255 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=78.731 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-21748.557 grad(E)=0.851 E(BOND)=678.610 E(ANGL)=243.698 | | E(DIHE)=2827.095 E(IMPR)=57.147 E(VDW )=1735.450 E(ELEC)=-27373.332 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=78.730 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21749.923 grad(E)=0.939 E(BOND)=679.097 E(ANGL)=243.668 | | E(DIHE)=2827.229 E(IMPR)=57.344 E(VDW )=1737.633 E(ELEC)=-27377.579 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=78.713 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-21749.951 grad(E)=0.816 E(BOND)=678.996 E(ANGL)=243.643 | | E(DIHE)=2827.211 E(IMPR)=57.201 E(VDW )=1737.359 E(ELEC)=-27377.056 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=78.715 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21751.476 grad(E)=0.732 E(BOND)=678.910 E(ANGL)=243.199 | | E(DIHE)=2827.317 E(IMPR)=57.094 E(VDW )=1739.199 E(ELEC)=-27379.903 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=78.750 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21751.535 grad(E)=0.886 E(BOND)=678.969 E(ANGL)=243.142 | | E(DIHE)=2827.346 E(IMPR)=57.226 E(VDW )=1739.648 E(ELEC)=-27380.584 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=78.759 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21752.706 grad(E)=1.145 E(BOND)=678.912 E(ANGL)=242.662 | | E(DIHE)=2827.473 E(IMPR)=57.421 E(VDW )=1742.107 E(ELEC)=-27384.132 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=78.806 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21752.792 grad(E)=0.889 E(BOND)=678.873 E(ANGL)=242.726 | | E(DIHE)=2827.445 E(IMPR)=57.150 E(VDW )=1741.592 E(ELEC)=-27383.399 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=78.796 | | E(COUP)=0.000 E(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 =-21754.462 grad(E)=0.568 E(BOND)=678.973 E(ANGL)=242.575 | | E(DIHE)=2827.537 E(IMPR)=56.581 E(VDW )=1743.714 E(ELEC)=-27386.771 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=78.803 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21754.666 grad(E)=0.725 E(BOND)=679.209 E(ANGL)=242.628 | | E(DIHE)=2827.590 E(IMPR)=56.553 E(VDW )=1744.775 E(ELEC)=-27388.425 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=78.809 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21756.246 grad(E)=0.623 E(BOND)=679.864 E(ANGL)=242.891 | | E(DIHE)=2827.469 E(IMPR)=56.751 E(VDW )=1747.049 E(ELEC)=-27393.173 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=78.758 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21756.369 grad(E)=0.810 E(BOND)=680.244 E(ANGL)=243.085 | | E(DIHE)=2827.429 E(IMPR)=57.017 E(VDW )=1747.899 E(ELEC)=-27394.917 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=78.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21757.058 grad(E)=1.376 E(BOND)=681.259 E(ANGL)=243.499 | | E(DIHE)=2827.219 E(IMPR)=57.840 E(VDW )=1751.210 E(ELEC)=-27400.948 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=78.674 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21757.437 grad(E)=0.808 E(BOND)=680.774 E(ANGL)=243.279 | | E(DIHE)=2827.294 E(IMPR)=57.092 E(VDW )=1749.962 E(ELEC)=-27398.700 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=78.697 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21758.811 grad(E)=0.561 E(BOND)=680.754 E(ANGL)=242.966 | | E(DIHE)=2827.190 E(IMPR)=56.890 E(VDW )=1752.045 E(ELEC)=-27401.566 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=78.667 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21758.937 grad(E)=0.718 E(BOND)=680.861 E(ANGL)=242.919 | | E(DIHE)=2827.151 E(IMPR)=57.023 E(VDW )=1752.906 E(ELEC)=-27402.732 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=78.656 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21760.483 grad(E)=0.564 E(BOND)=680.432 E(ANGL)=242.586 | | E(DIHE)=2826.929 E(IMPR)=56.657 E(VDW )=1755.314 E(ELEC)=-27405.292 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=78.618 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-21760.645 grad(E)=0.749 E(BOND)=680.390 E(ANGL)=242.546 | | E(DIHE)=2826.836 E(IMPR)=56.725 E(VDW )=1756.402 E(ELEC)=-27406.426 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=78.602 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-21761.651 grad(E)=1.329 E(BOND)=680.637 E(ANGL)=242.787 | | E(DIHE)=2826.467 E(IMPR)=57.183 E(VDW )=1759.958 E(ELEC)=-27411.359 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=78.546 | | 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= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-21761.856 grad(E)=0.916 E(BOND)=680.460 E(ANGL)=242.648 | | E(DIHE)=2826.571 E(IMPR)=56.750 E(VDW )=1758.912 E(ELEC)=-27409.926 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=78.561 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21763.074 grad(E)=0.676 E(BOND)=681.006 E(ANGL)=243.061 | | E(DIHE)=2826.312 E(IMPR)=56.499 E(VDW )=1761.422 E(ELEC)=-27414.042 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=78.533 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21763.074 grad(E)=0.680 E(BOND)=681.012 E(ANGL)=243.065 | | E(DIHE)=2826.310 E(IMPR)=56.502 E(VDW )=1761.440 E(ELEC)=-27414.070 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=78.533 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21764.100 grad(E)=0.496 E(BOND)=681.017 E(ANGL)=242.987 | | E(DIHE)=2826.242 E(IMPR)=56.420 E(VDW )=1762.678 E(ELEC)=-27416.197 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=78.549 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-21764.483 grad(E)=0.725 E(BOND)=681.266 E(ANGL)=243.041 | | E(DIHE)=2826.177 E(IMPR)=56.627 E(VDW )=1764.048 E(ELEC)=-27418.510 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=78.568 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-21765.351 grad(E)=1.043 E(BOND)=680.966 E(ANGL)=242.578 | | E(DIHE)=2826.237 E(IMPR)=56.919 E(VDW )=1766.663 E(ELEC)=-27421.620 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=78.634 | | 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= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-21765.501 grad(E)=0.726 E(BOND)=680.979 E(ANGL)=242.657 | | E(DIHE)=2826.218 E(IMPR)=56.581 E(VDW )=1765.930 E(ELEC)=-27420.760 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=78.615 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21766.719 grad(E)=0.576 E(BOND)=680.537 E(ANGL)=242.251 | | E(DIHE)=2826.153 E(IMPR)=56.607 E(VDW )=1767.953 E(ELEC)=-27423.008 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=78.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21766.771 grad(E)=0.696 E(BOND)=680.496 E(ANGL)=242.199 | | E(DIHE)=2826.139 E(IMPR)=56.732 E(VDW )=1768.469 E(ELEC)=-27423.572 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=78.665 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21767.792 grad(E)=0.880 E(BOND)=680.768 E(ANGL)=242.027 | | E(DIHE)=2826.085 E(IMPR)=56.785 E(VDW )=1770.854 E(ELEC)=-27427.170 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=78.704 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21767.810 grad(E)=0.773 E(BOND)=680.706 E(ANGL)=242.029 | | E(DIHE)=2826.090 E(IMPR)=56.695 E(VDW )=1770.572 E(ELEC)=-27426.750 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=78.699 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21768.843 grad(E)=0.678 E(BOND)=681.483 E(ANGL)=242.284 | | E(DIHE)=2826.088 E(IMPR)=56.385 E(VDW )=1772.746 E(ELEC)=-27430.842 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=78.727 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21768.843 grad(E)=0.674 E(BOND)=681.477 E(ANGL)=242.282 | | E(DIHE)=2826.088 E(IMPR)=56.383 E(VDW )=1772.734 E(ELEC)=-27430.819 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=78.726 | | E(COUP)=0.000 E(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 =-21769.867 grad(E)=0.579 E(BOND)=681.892 E(ANGL)=242.390 | | E(DIHE)=2826.076 E(IMPR)=56.290 E(VDW )=1774.423 E(ELEC)=-27433.972 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=78.747 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-21769.967 grad(E)=0.773 E(BOND)=682.151 E(ANGL)=242.487 | | E(DIHE)=2826.077 E(IMPR)=56.434 E(VDW )=1775.148 E(ELEC)=-27435.311 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=78.757 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21770.859 grad(E)=0.853 E(BOND)=682.447 E(ANGL)=242.255 | | E(DIHE)=2826.029 E(IMPR)=56.760 E(VDW )=1777.594 E(ELEC)=-27438.892 | | E(HARM)=0.000 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=78.780 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21770.899 grad(E)=0.694 E(BOND)=682.364 E(ANGL)=242.270 | | E(DIHE)=2826.036 E(IMPR)=56.577 E(VDW )=1777.171 E(ELEC)=-27438.279 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=78.776 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21771.938 grad(E)=0.464 E(BOND)=682.219 E(ANGL)=241.791 | | E(DIHE)=2825.967 E(IMPR)=56.571 E(VDW )=1778.738 E(ELEC)=-27440.112 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=78.765 | | E(COUP)=0.000 E(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 =-21772.123 grad(E)=0.616 E(BOND)=682.264 E(ANGL)=241.584 | | E(DIHE)=2825.930 E(IMPR)=56.777 E(VDW )=1779.746 E(ELEC)=-27441.272 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=78.760 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21773.174 grad(E)=0.673 E(BOND)=682.424 E(ANGL)=241.459 | | E(DIHE)=2825.983 E(IMPR)=56.588 E(VDW )=1781.533 E(ELEC)=-27444.108 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=78.712 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21773.183 grad(E)=0.738 E(BOND)=682.466 E(ANGL)=241.462 | | E(DIHE)=2825.989 E(IMPR)=56.619 E(VDW )=1781.716 E(ELEC)=-27444.393 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=78.708 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21773.999 grad(E)=0.829 E(BOND)=682.901 E(ANGL)=241.701 | | E(DIHE)=2826.040 E(IMPR)=56.564 E(VDW )=1783.569 E(ELEC)=-27447.797 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=78.673 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21774.045 grad(E)=0.659 E(BOND)=682.783 E(ANGL)=241.631 | | E(DIHE)=2826.030 E(IMPR)=56.445 E(VDW )=1783.218 E(ELEC)=-27447.161 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=78.679 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21775.051 grad(E)=0.447 E(BOND)=682.904 E(ANGL)=241.991 | | E(DIHE)=2826.003 E(IMPR)=56.286 E(VDW )=1784.449 E(ELEC)=-27449.587 | | E(HARM)=0.000 E(CDIH)=4.228 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-21775.349 grad(E)=0.604 E(BOND)=683.217 E(ANGL)=242.460 | | E(DIHE)=2825.986 E(IMPR)=56.371 E(VDW )=1785.597 E(ELEC)=-27451.805 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=78.672 | | 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= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21776.508 grad(E)=0.665 E(BOND)=682.979 E(ANGL)=242.201 | | E(DIHE)=2826.099 E(IMPR)=56.285 E(VDW )=1787.403 E(ELEC)=-27454.357 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=78.705 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21776.511 grad(E)=0.700 E(BOND)=682.984 E(ANGL)=242.199 | | E(DIHE)=2826.105 E(IMPR)=56.306 E(VDW )=1787.499 E(ELEC)=-27454.490 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=78.707 | | 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= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-21776.723 grad(E)=1.287 E(BOND)=682.787 E(ANGL)=241.922 | | E(DIHE)=2826.114 E(IMPR)=56.862 E(VDW )=1789.497 E(ELEC)=-27456.914 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=78.756 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21777.150 grad(E)=0.636 E(BOND)=682.801 E(ANGL)=241.995 | | E(DIHE)=2826.108 E(IMPR)=56.232 E(VDW )=1788.591 E(ELEC)=-27455.828 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=78.733 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0001 ----------------------- | Etotal =-21777.920 grad(E)=0.424 E(BOND)=682.574 E(ANGL)=241.861 | | E(DIHE)=2826.045 E(IMPR)=56.180 E(VDW )=1789.502 E(ELEC)=-27457.060 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=78.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21778.117 grad(E)=0.569 E(BOND)=682.511 E(ANGL)=241.828 | | E(DIHE)=2825.997 E(IMPR)=56.348 E(VDW )=1790.262 E(ELEC)=-27458.071 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=78.795 | | 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= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21779.096 grad(E)=0.456 E(BOND)=682.773 E(ANGL)=242.220 | | E(DIHE)=2825.915 E(IMPR)=56.222 E(VDW )=1791.543 E(ELEC)=-27460.786 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=78.873 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-21779.170 grad(E)=0.585 E(BOND)=682.952 E(ANGL)=242.415 | | E(DIHE)=2825.890 E(IMPR)=56.300 E(VDW )=1792.013 E(ELEC)=-27461.764 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=78.902 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-21779.922 grad(E)=0.914 E(BOND)=683.715 E(ANGL)=242.707 | | E(DIHE)=2825.663 E(IMPR)=56.439 E(VDW )=1793.702 E(ELEC)=-27465.343 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=78.981 | | 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= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-21779.989 grad(E)=0.699 E(BOND)=683.493 E(ANGL)=242.607 | | E(DIHE)=2825.712 E(IMPR)=56.273 E(VDW )=1793.322 E(ELEC)=-27464.550 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=78.963 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21780.782 grad(E)=0.586 E(BOND)=683.882 E(ANGL)=242.501 | | E(DIHE)=2825.559 E(IMPR)=56.140 E(VDW )=1794.648 E(ELEC)=-27466.781 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=78.989 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21780.783 grad(E)=0.568 E(BOND)=683.865 E(ANGL)=242.501 | | E(DIHE)=2825.563 E(IMPR)=56.129 E(VDW )=1794.608 E(ELEC)=-27466.714 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=78.988 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21781.514 grad(E)=0.451 E(BOND)=683.608 E(ANGL)=242.253 | | E(DIHE)=2825.521 E(IMPR)=56.134 E(VDW )=1795.471 E(ELEC)=-27467.699 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=78.966 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-21781.652 grad(E)=0.648 E(BOND)=683.534 E(ANGL)=242.152 | | E(DIHE)=2825.496 E(IMPR)=56.304 E(VDW )=1796.050 E(ELEC)=-27468.348 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=78.953 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21782.254 grad(E)=0.793 E(BOND)=683.558 E(ANGL)=242.179 | | E(DIHE)=2825.423 E(IMPR)=56.394 E(VDW )=1797.515 E(ELEC)=-27470.362 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=78.910 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-21782.316 grad(E)=0.588 E(BOND)=683.517 E(ANGL)=242.148 | | E(DIHE)=2825.439 E(IMPR)=56.236 E(VDW )=1797.168 E(ELEC)=-27469.890 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=78.920 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21783.029 grad(E)=0.469 E(BOND)=683.792 E(ANGL)=242.229 | | E(DIHE)=2825.312 E(IMPR)=56.192 E(VDW )=1798.072 E(ELEC)=-27471.670 | | E(HARM)=0.000 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=78.902 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21783.098 grad(E)=0.620 E(BOND)=683.966 E(ANGL)=242.303 | | E(DIHE)=2825.259 E(IMPR)=56.298 E(VDW )=1798.462 E(ELEC)=-27472.427 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=78.895 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21783.688 grad(E)=0.704 E(BOND)=684.577 E(ANGL)=242.288 | | E(DIHE)=2825.137 E(IMPR)=56.490 E(VDW )=1799.725 E(ELEC)=-27474.957 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=78.865 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21783.726 grad(E)=0.552 E(BOND)=684.427 E(ANGL)=242.272 | | E(DIHE)=2825.160 E(IMPR)=56.351 E(VDW )=1799.473 E(ELEC)=-27474.458 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=78.871 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21784.417 grad(E)=0.387 E(BOND)=684.408 E(ANGL)=241.934 | | E(DIHE)=2825.267 E(IMPR)=56.264 E(VDW )=1800.240 E(ELEC)=-27475.533 | | E(HARM)=0.000 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=78.835 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-21784.542 grad(E)=0.526 E(BOND)=684.488 E(ANGL)=241.774 | | E(DIHE)=2825.339 E(IMPR)=56.361 E(VDW )=1800.737 E(ELEC)=-27476.218 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=78.812 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21785.364 grad(E)=0.499 E(BOND)=683.992 E(ANGL)=241.310 | | E(DIHE)=2825.421 E(IMPR)=56.295 E(VDW )=1801.818 E(ELEC)=-27477.070 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=78.760 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21785.374 grad(E)=0.554 E(BOND)=683.957 E(ANGL)=241.271 | | E(DIHE)=2825.432 E(IMPR)=56.329 E(VDW )=1801.949 E(ELEC)=-27477.170 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=78.754 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-21785.823 grad(E)=0.923 E(BOND)=683.826 E(ANGL)=241.308 | | E(DIHE)=2825.354 E(IMPR)=56.656 E(VDW )=1803.159 E(ELEC)=-27478.946 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=78.724 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-21785.944 grad(E)=0.609 E(BOND)=683.818 E(ANGL)=241.258 | | E(DIHE)=2825.377 E(IMPR)=56.388 E(VDW )=1802.774 E(ELEC)=-27478.388 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=78.733 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21786.655 grad(E)=0.409 E(BOND)=683.853 E(ANGL)=241.274 | | E(DIHE)=2825.375 E(IMPR)=56.305 E(VDW )=1803.507 E(ELEC)=-27479.811 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=78.737 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21786.702 grad(E)=0.507 E(BOND)=683.919 E(ANGL)=241.314 | | E(DIHE)=2825.376 E(IMPR)=56.368 E(VDW )=1803.753 E(ELEC)=-27480.279 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=78.739 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21787.300 grad(E)=0.553 E(BOND)=683.897 E(ANGL)=241.335 | | E(DIHE)=2825.531 E(IMPR)=56.428 E(VDW )=1804.438 E(ELEC)=-27481.736 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=78.738 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-21787.313 grad(E)=0.641 E(BOND)=683.913 E(ANGL)=241.352 | | E(DIHE)=2825.558 E(IMPR)=56.490 E(VDW )=1804.556 E(ELEC)=-27481.984 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=78.738 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21787.913 grad(E)=0.482 E(BOND)=683.968 E(ANGL)=241.421 | | E(DIHE)=2825.736 E(IMPR)=56.368 E(VDW )=1805.356 E(ELEC)=-27483.529 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=78.722 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21787.913 grad(E)=0.474 E(BOND)=683.964 E(ANGL)=241.418 | | E(DIHE)=2825.733 E(IMPR)=56.364 E(VDW )=1805.342 E(ELEC)=-27483.502 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=78.723 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21788.433 grad(E)=0.341 E(BOND)=683.845 E(ANGL)=241.224 | | E(DIHE)=2825.741 E(IMPR)=56.198 E(VDW )=1805.724 E(ELEC)=-27483.942 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=78.702 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-21788.693 grad(E)=0.482 E(BOND)=683.839 E(ANGL)=241.063 | | E(DIHE)=2825.756 E(IMPR)=56.129 E(VDW )=1806.255 E(ELEC)=-27484.540 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=78.676 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0004 ----------------------- | Etotal =-21789.368 grad(E)=0.610 E(BOND)=684.287 E(ANGL)=240.853 | | E(DIHE)=2825.760 E(IMPR)=56.200 E(VDW )=1807.112 E(ELEC)=-27486.320 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=78.645 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21789.381 grad(E)=0.535 E(BOND)=684.210 E(ANGL)=240.863 | | E(DIHE)=2825.758 E(IMPR)=56.143 E(VDW )=1807.009 E(ELEC)=-27486.110 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=78.648 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21789.790 grad(E)=0.824 E(BOND)=684.850 E(ANGL)=240.933 | | E(DIHE)=2825.745 E(IMPR)=56.516 E(VDW )=1807.778 E(ELEC)=-27488.311 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=78.658 | | 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= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-21789.870 grad(E)=0.567 E(BOND)=684.629 E(ANGL)=240.890 | | E(DIHE)=2825.748 E(IMPR)=56.278 E(VDW )=1807.554 E(ELEC)=-27487.678 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=78.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21790.456 grad(E)=0.398 E(BOND)=684.998 E(ANGL)=241.013 | | E(DIHE)=2825.711 E(IMPR)=56.272 E(VDW )=1808.112 E(ELEC)=-27489.293 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=78.687 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21790.480 grad(E)=0.476 E(BOND)=685.120 E(ANGL)=241.061 | | E(DIHE)=2825.703 E(IMPR)=56.338 E(VDW )=1808.252 E(ELEC)=-27489.690 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=78.696 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21791.049 grad(E)=0.423 E(BOND)=685.063 E(ANGL)=240.942 | | E(DIHE)=2825.637 E(IMPR)=56.281 E(VDW )=1808.676 E(ELEC)=-27490.478 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=78.749 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-21791.113 grad(E)=0.579 E(BOND)=685.094 E(ANGL)=240.923 | | E(DIHE)=2825.607 E(IMPR)=56.349 E(VDW )=1808.878 E(ELEC)=-27490.845 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=78.775 | | 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 814505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21791.536 grad(E)=0.685 E(BOND)=685.034 E(ANGL)=240.696 | | E(DIHE)=2825.470 E(IMPR)=56.433 E(VDW )=1809.461 E(ELEC)=-27491.620 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=78.864 | | 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= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-21791.588 grad(E)=0.493 E(BOND)=685.022 E(ANGL)=240.735 | | E(DIHE)=2825.504 E(IMPR)=56.304 E(VDW )=1809.314 E(ELEC)=-27491.428 | | E(HARM)=0.000 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=78.841 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21792.115 grad(E)=0.342 E(BOND)=684.928 E(ANGL)=240.545 | | E(DIHE)=2825.430 E(IMPR)=56.289 E(VDW )=1809.623 E(ELEC)=-27491.901 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=78.893 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0002 ----------------------- | Etotal =-21792.316 grad(E)=0.468 E(BOND)=684.960 E(ANGL)=240.418 | | E(DIHE)=2825.353 E(IMPR)=56.403 E(VDW )=1809.974 E(ELEC)=-27492.420 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=78.951 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-21792.818 grad(E)=0.639 E(BOND)=685.127 E(ANGL)=240.648 | | E(DIHE)=2825.418 E(IMPR)=56.313 E(VDW )=1810.622 E(ELEC)=-27494.154 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=79.079 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-21792.846 grad(E)=0.513 E(BOND)=685.069 E(ANGL)=240.587 | | E(DIHE)=2825.405 E(IMPR)=56.259 E(VDW )=1810.499 E(ELEC)=-27493.831 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=79.055 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21793.388 grad(E)=0.447 E(BOND)=685.156 E(ANGL)=240.764 | | E(DIHE)=2825.545 E(IMPR)=55.900 E(VDW )=1811.044 E(ELEC)=-27495.176 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=79.159 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21793.388 grad(E)=0.456 E(BOND)=685.161 E(ANGL)=240.769 | | E(DIHE)=2825.549 E(IMPR)=55.898 E(VDW )=1811.056 E(ELEC)=-27495.205 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=79.161 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21793.917 grad(E)=0.402 E(BOND)=685.000 E(ANGL)=240.584 | | E(DIHE)=2825.514 E(IMPR)=55.951 E(VDW )=1811.567 E(ELEC)=-27495.924 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=79.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-21793.951 grad(E)=0.510 E(BOND)=684.987 E(ANGL)=240.549 | | E(DIHE)=2825.505 E(IMPR)=56.033 E(VDW )=1811.735 E(ELEC)=-27496.156 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=79.215 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21794.267 grad(E)=0.738 E(BOND)=684.624 E(ANGL)=240.092 | | E(DIHE)=2825.527 E(IMPR)=56.306 E(VDW )=1812.351 E(ELEC)=-27496.535 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=79.221 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-21794.342 grad(E)=0.488 E(BOND)=684.705 E(ANGL)=240.212 | | E(DIHE)=2825.520 E(IMPR)=56.106 E(VDW )=1812.161 E(ELEC)=-27496.421 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=79.219 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21794.818 grad(E)=0.333 E(BOND)=684.439 E(ANGL)=240.002 | | E(DIHE)=2825.594 E(IMPR)=55.941 E(VDW )=1812.540 E(ELEC)=-27496.702 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=79.199 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21794.883 grad(E)=0.437 E(BOND)=684.353 E(ANGL)=239.925 | | E(DIHE)=2825.634 E(IMPR)=55.940 E(VDW )=1812.745 E(ELEC)=-27496.849 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=79.188 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21795.329 grad(E)=0.501 E(BOND)=684.434 E(ANGL)=240.040 | | E(DIHE)=2825.587 E(IMPR)=55.910 E(VDW )=1813.164 E(ELEC)=-27497.872 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=79.173 | | E(COUP)=0.000 E(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 =-21795.329 grad(E)=0.514 E(BOND)=684.439 E(ANGL)=240.045 | | E(DIHE)=2825.586 E(IMPR)=55.916 E(VDW )=1813.176 E(ELEC)=-27497.900 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=79.173 | | E(COUP)=0.000 E(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 =-21795.794 grad(E)=0.412 E(BOND)=684.749 E(ANGL)=240.137 | | E(DIHE)=2825.506 E(IMPR)=55.960 E(VDW )=1813.501 E(ELEC)=-27499.038 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=79.163 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21795.795 grad(E)=0.429 E(BOND)=684.766 E(ANGL)=240.143 | | E(DIHE)=2825.503 E(IMPR)=55.973 E(VDW )=1813.515 E(ELEC)=-27499.086 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=79.163 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21796.258 grad(E)=0.297 E(BOND)=685.007 E(ANGL)=240.053 | | E(DIHE)=2825.506 E(IMPR)=56.011 E(VDW )=1813.637 E(ELEC)=-27499.758 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=79.131 | | 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= 186 ------ stepsize= 0.0002 ----------------------- | Etotal =-21796.378 grad(E)=0.406 E(BOND)=685.299 E(ANGL)=240.036 | | E(DIHE)=2825.511 E(IMPR)=56.137 E(VDW )=1813.745 E(ELEC)=-27500.314 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=79.106 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-21796.828 grad(E)=0.573 E(BOND)=685.245 E(ANGL)=239.661 | | E(DIHE)=2825.519 E(IMPR)=56.183 E(VDW )=1813.831 E(ELEC)=-27500.458 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=79.029 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-21796.838 grad(E)=0.499 E(BOND)=685.234 E(ANGL)=239.697 | | E(DIHE)=2825.518 E(IMPR)=56.145 E(VDW )=1813.819 E(ELEC)=-27500.441 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=79.038 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21797.154 grad(E)=0.591 E(BOND)=685.125 E(ANGL)=239.626 | | E(DIHE)=2825.555 E(IMPR)=56.062 E(VDW )=1813.870 E(ELEC)=-27500.598 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=78.984 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21797.188 grad(E)=0.435 E(BOND)=685.131 E(ANGL)=239.631 | | E(DIHE)=2825.546 E(IMPR)=56.008 E(VDW )=1813.856 E(ELEC)=-27500.561 | | E(HARM)=0.000 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=78.997 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21797.580 grad(E)=0.306 E(BOND)=685.067 E(ANGL)=239.816 | | E(DIHE)=2825.580 E(IMPR)=55.933 E(VDW )=1813.860 E(ELEC)=-27500.991 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=78.978 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21797.700 grad(E)=0.429 E(BOND)=685.085 E(ANGL)=240.041 | | E(DIHE)=2825.615 E(IMPR)=55.959 E(VDW )=1813.868 E(ELEC)=-27501.391 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=78.961 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21797.964 grad(E)=0.720 E(BOND)=685.120 E(ANGL)=240.483 | | E(DIHE)=2825.708 E(IMPR)=56.195 E(VDW )=1813.802 E(ELEC)=-27502.327 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=78.917 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-21798.039 grad(E)=0.470 E(BOND)=685.080 E(ANGL)=240.322 | | E(DIHE)=2825.677 E(IMPR)=56.013 E(VDW )=1813.821 E(ELEC)=-27502.028 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=78.931 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21798.423 grad(E)=0.338 E(BOND)=684.976 E(ANGL)=240.457 | | E(DIHE)=2825.761 E(IMPR)=55.949 E(VDW )=1813.764 E(ELEC)=-27502.388 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=78.889 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21798.429 grad(E)=0.381 E(BOND)=684.973 E(ANGL)=240.485 | | E(DIHE)=2825.773 E(IMPR)=55.966 E(VDW )=1813.757 E(ELEC)=-27502.441 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=78.883 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21798.795 grad(E)=0.277 E(BOND)=684.610 E(ANGL)=240.330 | | E(DIHE)=2825.766 E(IMPR)=55.917 E(VDW )=1813.726 E(ELEC)=-27502.217 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=78.847 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0002 ----------------------- | Etotal =-21798.881 grad(E)=0.391 E(BOND)=684.387 E(ANGL)=240.249 | | E(DIHE)=2825.762 E(IMPR)=55.967 E(VDW )=1813.706 E(ELEC)=-27502.042 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=78.819 | | 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= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-21799.292 grad(E)=0.490 E(BOND)=684.002 E(ANGL)=240.090 | | E(DIHE)=2825.635 E(IMPR)=56.146 E(VDW )=1813.594 E(ELEC)=-27501.791 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=78.776 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21799.295 grad(E)=0.448 E(BOND)=684.023 E(ANGL)=240.096 | | E(DIHE)=2825.645 E(IMPR)=56.113 E(VDW )=1813.602 E(ELEC)=-27501.812 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=78.779 | | 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 | ------------------------------------------------------------------------------- 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= 2.780 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.680 E(NOE)= 23.123 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 $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.780 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.680 E(NOE)= 23.123 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.780 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.680 E(NOE)= 23.123 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.780 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.680 E(NOE)= 23.123 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.946 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.236 E(NOE)= 2.796 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.372 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.232 E(NOE)= 2.681 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.245 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.285 E(NOE)= 4.057 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.508 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.238 E(NOE)= 2.828 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.524 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.224 E(NOE)= 2.519 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.280 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.200 E(NOE)= 2.002 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.780 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.680 E(NOE)= 23.123 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 7 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 7 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 7.00000 (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= 2.934 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.134 E(NOE)= 0.900 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.930 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.100 E(NOE)= 0.504 ========== 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)= 1.280 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.994 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.134 E(NOE)= 0.900 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.977 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.117 E(NOE)= 0.687 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.946 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.236 E(NOE)= 2.796 ========== spectrum 1 restraint 42 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB2 R= 2.885 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.115 E(NOE)= 0.660 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.563 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.113 E(NOE)= 0.638 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.372 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.232 E(NOE)= 2.681 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.580 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.130 E(NOE)= 0.849 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.625 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.105 E(NOE)= 0.550 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.513 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.123 E(NOE)= 0.756 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.483 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.183 E(NOE)= 1.670 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.245 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.285 E(NOE)= 4.057 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.508 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.238 E(NOE)= 2.828 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.677 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.127 E(NOE)= 0.806 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.277 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.107 E(NOE)= 0.576 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.914 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.144 E(NOE)= 1.040 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.933 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.163 E(NOE)= 1.321 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.890 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.180 E(NOE)= 1.616 ========== spectrum 1 restraint 302 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.824 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.124 E(NOE)= 0.763 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.689 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.139 E(NOE)= 0.964 ========== spectrum 1 restraint 492 ========== set-i-atoms 105 ASP HB1 set-j-atoms 118 THR HG21 118 THR HG22 118 THR HG23 R= 4.697 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.127 E(NOE)= 0.804 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.531 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.111 E(NOE)= 0.618 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.505 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.145 E(NOE)= 1.044 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.544 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.124 E(NOE)= 0.774 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.524 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.224 E(NOE)= 2.519 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.563 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.113 E(NOE)= 0.636 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.650 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.170 E(NOE)= 1.441 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.342 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.132 E(NOE)= 0.870 ========== 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)= 1.713 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.280 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.200 E(NOE)= 2.002 ========== spectrum 1 restraint 798 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB1 R= 3.576 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.126 E(NOE)= 0.795 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.141 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.101 E(NOE)= 0.510 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.529 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.179 E(NOE)= 1.605 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.780 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.680 E(NOE)= 23.123 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.259 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.159 E(NOE)= 1.270 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 37 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 37 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 37.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.327610E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.615 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.614583 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 97 N | 97 CA ) 1.400 1.458 -0.058 0.832 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 1 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186793E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 1.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 N | 17 CA | 17 HA ) 101.373 108.051 -6.678 0.679 50.000 ( 17 HA | 17 CA | 17 C ) 103.121 108.991 -5.870 0.525 50.000 ( 30 HN | 30 N | 30 CA ) 113.884 119.237 -5.352 0.436 50.000 ( 31 HN | 31 N | 31 CA ) 113.354 119.237 -5.883 0.527 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.832 109.283 -5.451 0.453 50.000 ( 30 C | 31 N | 31 HN ) 124.447 119.249 5.198 0.412 50.000 ( 38 HN | 38 N | 38 CA ) 113.526 119.237 -5.711 0.497 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.822 108.724 -5.902 0.531 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.632 108.693 5.939 0.537 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 101.018 109.500 -8.482 1.096 50.000 ( 63 CB | 63 CG | 63 HG ) 103.176 109.249 -6.072 0.562 50.000 ( 73 HG | 73 CG | 73 CD1 ) 113.719 108.128 5.591 0.476 50.000 ( 74 HN | 74 N | 74 CA ) 113.254 119.237 -5.983 0.545 50.000 ( 79 CA | 79 CB | 79 HB1 ) 104.201 109.283 -5.082 0.393 50.000 ( 79 HB1 | 79 CB | 79 HB2 ) 103.590 109.407 -5.817 0.515 50.000 ( 79 HB2 | 79 CB | 79 CG ) 114.107 108.724 5.383 0.441 50.000 ( 97 HN | 97 N | 97 CA ) 113.658 119.237 -5.579 0.474 50.000 ( 98 N | 98 CA | 98 HA ) 103.024 108.051 -5.027 0.385 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.450 109.283 -5.833 0.518 50.000 ( 111 N | 111 CA | 111 C ) 106.056 111.140 -5.083 1.968 250.000 ( 121 HN | 121 N | 121 CA ) 111.018 119.237 -8.219 1.029 50.000 ( 121 CA | 121 CB | 121 HB2 ) 100.824 109.283 -8.460 1.090 50.000 ( 120 C | 121 N | 121 HN ) 124.660 119.249 5.411 0.446 50.000 ( 123 CA | 123 CB | 123 HB1 ) 104.239 109.283 -5.044 0.388 50.000 ( 123 CB | 123 CG | 123 HG ) 101.857 109.249 -7.392 0.832 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 25 RMS deviation= 1.060 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06032 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 25.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 15 CA | 15 C | 16 N | 16 CA ) 171.608 180.000 8.392 2.146 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 173.522 180.000 6.478 1.278 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -172.061 180.000 -7.939 1.920 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -174.302 180.000 -5.698 0.989 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -174.947 180.000 -5.053 0.778 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) -174.424 180.000 -5.576 0.947 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -173.489 180.000 -6.511 1.291 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -173.693 180.000 -6.307 1.212 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 172.126 180.000 7.874 1.889 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -174.705 180.000 -5.295 0.854 100.000 0 ( 121 CA | 121 C | 122 N | 122 CA ) 174.132 180.000 5.868 1.049 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 11 RMS deviation= 1.161 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.16120 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 11.0000 (real) X-PLOR> X-PLOR> if ($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 5890 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5890 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 197954 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4268.624 grad(E)=2.701 E(BOND)=59.184 E(ANGL)=190.003 | | E(DIHE)=565.129 E(IMPR)=56.113 E(VDW )=-516.733 E(ELEC)=-4705.357 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=78.779 | | 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 | ------------------------------------------------------------------------------- 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 5890 ASSFIL: file /u/volkman/at3g51030/9valid/c84/refined_input/refined_9.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= 5890 current= 0 HEAP: maximum use= 2744092 current use= 822672 X-PLOR: total CPU time= 3335.2399 s X-PLOR: entry time at 16:32:06 10-Sep-04 X-PLOR: exit time at 17:27:42 10-Sep-04