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: 11-Sep-04 01:14:05 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_10.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_10.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_10.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_10.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/c79a/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:11-Sep-04 01:15:11 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(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/c79/analyzed_input/analyzed_10.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 1458.01 COOR>REMARK E-NOE_restraints: 40.706 COOR>REMARK E-CDIH_restraints: 3.05127 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.365443E-02 COOR>REMARK RMS-CDIH_restraints: 0.52031 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 3 25 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 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: 9-Sep-04 22:25:35 created by user: COOR>ATOM 1 HA MET 1 2.552 0.960 -1.363 1.00 0.00 COOR>ATOM 2 CB MET 1 3.143 -1.092 -1.198 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 21:02:07 $ X-PLOR>!$RCSfile: waterrefine10.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 10.623000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -28.854000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 17.752000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -21.960000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 8.044000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -38.868000 X-PLOR>evaluate ($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= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(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= 1975(MAXA= 36000) NBOND= 1995(MAXB= 36000) NTHETA= 3613(MAXT= 36000) NGRP= 133(MAXGRP= 36000) NPHI= 3142(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= 2623(MAXA= 36000) NBOND= 2427(MAXB= 36000) NTHETA= 3829(MAXT= 36000) NGRP= 349(MAXGRP= 36000) NPHI= 3142(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= 2017(MAXA= 36000) NBOND= 2023(MAXB= 36000) NTHETA= 3627(MAXT= 36000) NGRP= 147(MAXGRP= 36000) NPHI= 3142(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= 2665(MAXA= 36000) NBOND= 2455(MAXB= 36000) NTHETA= 3843(MAXT= 36000) NGRP= 363(MAXGRP= 36000) NPHI= 3142(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= 2020(MAXA= 36000) NBOND= 2025(MAXB= 36000) NTHETA= 3628(MAXT= 36000) NGRP= 148(MAXGRP= 36000) NPHI= 3142(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= 2668(MAXA= 36000) NBOND= 2457(MAXB= 36000) NTHETA= 3844(MAXT= 36000) NGRP= 364(MAXGRP= 36000) NPHI= 3142(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= 2020(MAXA= 36000) NBOND= 2025(MAXB= 36000) NTHETA= 3628(MAXT= 36000) NGRP= 148(MAXGRP= 36000) NPHI= 3142(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= 2668(MAXA= 36000) NBOND= 2457(MAXB= 36000) NTHETA= 3844(MAXT= 36000) NGRP= 364(MAXGRP= 36000) NPHI= 3142(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= 2061(MAXB= 36000) NTHETA= 3646(MAXT= 36000) NGRP= 166(MAXGRP= 36000) NPHI= 3142(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= 2493(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 382(MAXGRP= 36000) NPHI= 3142(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= 2305(MAXA= 36000) NBOND= 2215(MAXB= 36000) NTHETA= 3723(MAXT= 36000) NGRP= 243(MAXGRP= 36000) NPHI= 3142(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= 2953(MAXA= 36000) NBOND= 2647(MAXB= 36000) NTHETA= 3939(MAXT= 36000) NGRP= 459(MAXGRP= 36000) NPHI= 3142(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= 2419(MAXA= 36000) NBOND= 2291(MAXB= 36000) NTHETA= 3761(MAXT= 36000) NGRP= 281(MAXGRP= 36000) NPHI= 3142(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= 3067(MAXA= 36000) NBOND= 2723(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 497(MAXGRP= 36000) NPHI= 3142(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= 2428(MAXA= 36000) NBOND= 2297(MAXB= 36000) NTHETA= 3764(MAXT= 36000) NGRP= 284(MAXGRP= 36000) NPHI= 3142(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= 3076(MAXA= 36000) NBOND= 2729(MAXB= 36000) NTHETA= 3980(MAXT= 36000) NGRP= 500(MAXGRP= 36000) NPHI= 3142(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= 2446(MAXA= 36000) NBOND= 2309(MAXB= 36000) NTHETA= 3770(MAXT= 36000) NGRP= 290(MAXGRP= 36000) NPHI= 3142(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= 3094(MAXA= 36000) NBOND= 2741(MAXB= 36000) NTHETA= 3986(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 3142(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= 2611(MAXA= 36000) NBOND= 2419(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 345(MAXGRP= 36000) NPHI= 3142(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= 3259(MAXA= 36000) NBOND= 2851(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 561(MAXGRP= 36000) NPHI= 3142(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= 2650(MAXA= 36000) NBOND= 2445(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 3142(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= 3298(MAXA= 36000) NBOND= 2877(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 574(MAXGRP= 36000) NPHI= 3142(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= 2650(MAXA= 36000) NBOND= 2445(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 3142(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= 3298(MAXA= 36000) NBOND= 2877(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 574(MAXGRP= 36000) NPHI= 3142(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= 2650(MAXA= 36000) NBOND= 2445(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 3142(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= 3298(MAXA= 36000) NBOND= 2877(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 574(MAXGRP= 36000) NPHI= 3142(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= 2650(MAXA= 36000) NBOND= 2445(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 3142(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= 3298(MAXA= 36000) NBOND= 2877(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 574(MAXGRP= 36000) NPHI= 3142(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= 2650(MAXA= 36000) NBOND= 2445(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 3142(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= 3298(MAXA= 36000) NBOND= 2877(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 574(MAXGRP= 36000) NPHI= 3142(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= 2650(MAXA= 36000) NBOND= 2445(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 3142(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= 3298(MAXA= 36000) NBOND= 2877(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 574(MAXGRP= 36000) NPHI= 3142(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= 2731(MAXA= 36000) NBOND= 2499(MAXB= 36000) NTHETA= 3865(MAXT= 36000) NGRP= 385(MAXGRP= 36000) NPHI= 3142(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= 3379(MAXA= 36000) NBOND= 2931(MAXB= 36000) NTHETA= 4081(MAXT= 36000) NGRP= 601(MAXGRP= 36000) NPHI= 3142(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= 2932(MAXA= 36000) NBOND= 2633(MAXB= 36000) NTHETA= 3932(MAXT= 36000) NGRP= 452(MAXGRP= 36000) NPHI= 3142(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= 3580(MAXA= 36000) NBOND= 3065(MAXB= 36000) NTHETA= 4148(MAXT= 36000) NGRP= 668(MAXGRP= 36000) NPHI= 3142(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= 3052(MAXA= 36000) NBOND= 2713(MAXB= 36000) NTHETA= 3972(MAXT= 36000) NGRP= 492(MAXGRP= 36000) NPHI= 3142(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= 3700(MAXA= 36000) NBOND= 3145(MAXB= 36000) NTHETA= 4188(MAXT= 36000) NGRP= 708(MAXGRP= 36000) NPHI= 3142(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= 3052(MAXA= 36000) NBOND= 2713(MAXB= 36000) NTHETA= 3972(MAXT= 36000) NGRP= 492(MAXGRP= 36000) NPHI= 3142(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= 3700(MAXA= 36000) NBOND= 3145(MAXB= 36000) NTHETA= 4188(MAXT= 36000) NGRP= 708(MAXGRP= 36000) NPHI= 3142(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= 3226(MAXA= 36000) NBOND= 2829(MAXB= 36000) NTHETA= 4030(MAXT= 36000) NGRP= 550(MAXGRP= 36000) NPHI= 3142(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= 3874(MAXA= 36000) NBOND= 3261(MAXB= 36000) NTHETA= 4246(MAXT= 36000) NGRP= 766(MAXGRP= 36000) NPHI= 3142(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= 3250(MAXA= 36000) NBOND= 2845(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 558(MAXGRP= 36000) NPHI= 3142(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= 3898(MAXA= 36000) NBOND= 3277(MAXB= 36000) NTHETA= 4254(MAXT= 36000) NGRP= 774(MAXGRP= 36000) NPHI= 3142(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= 3406(MAXA= 36000) NBOND= 2949(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 610(MAXGRP= 36000) NPHI= 3142(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= 4054(MAXA= 36000) NBOND= 3381(MAXB= 36000) NTHETA= 4306(MAXT= 36000) NGRP= 826(MAXGRP= 36000) NPHI= 3142(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= 3553(MAXA= 36000) NBOND= 3047(MAXB= 36000) NTHETA= 4139(MAXT= 36000) NGRP= 659(MAXGRP= 36000) NPHI= 3142(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= 4201(MAXA= 36000) NBOND= 3479(MAXB= 36000) NTHETA= 4355(MAXT= 36000) NGRP= 875(MAXGRP= 36000) NPHI= 3142(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= 3706(MAXA= 36000) NBOND= 3149(MAXB= 36000) NTHETA= 4190(MAXT= 36000) NGRP= 710(MAXGRP= 36000) NPHI= 3142(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= 4354(MAXA= 36000) NBOND= 3581(MAXB= 36000) NTHETA= 4406(MAXT= 36000) NGRP= 926(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3871(MAXA= 36000) NBOND= 3259(MAXB= 36000) NTHETA= 4245(MAXT= 36000) NGRP= 765(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4519(MAXA= 36000) NBOND= 3691(MAXB= 36000) NTHETA= 4461(MAXT= 36000) NGRP= 981(MAXGRP= 36000) NPHI= 3142(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= 4141(MAXA= 36000) NBOND= 3439(MAXB= 36000) NTHETA= 4335(MAXT= 36000) NGRP= 855(MAXGRP= 36000) NPHI= 3142(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= 4789(MAXA= 36000) NBOND= 3871(MAXB= 36000) NTHETA= 4551(MAXT= 36000) NGRP= 1071(MAXGRP= 36000) NPHI= 3142(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= 4192(MAXA= 36000) NBOND= 3473(MAXB= 36000) NTHETA= 4352(MAXT= 36000) NGRP= 872(MAXGRP= 36000) NPHI= 3142(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= 4840(MAXA= 36000) NBOND= 3905(MAXB= 36000) NTHETA= 4568(MAXT= 36000) NGRP= 1088(MAXGRP= 36000) NPHI= 3142(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= 4192(MAXA= 36000) NBOND= 3473(MAXB= 36000) NTHETA= 4352(MAXT= 36000) NGRP= 872(MAXGRP= 36000) NPHI= 3142(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= 4840(MAXA= 36000) NBOND= 3905(MAXB= 36000) NTHETA= 4568(MAXT= 36000) NGRP= 1088(MAXGRP= 36000) NPHI= 3142(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= 4198(MAXA= 36000) NBOND= 3477(MAXB= 36000) NTHETA= 4354(MAXT= 36000) NGRP= 874(MAXGRP= 36000) NPHI= 3142(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= 4846(MAXA= 36000) NBOND= 3909(MAXB= 36000) NTHETA= 4570(MAXT= 36000) NGRP= 1090(MAXGRP= 36000) NPHI= 3142(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= 4198(MAXA= 36000) NBOND= 3477(MAXB= 36000) NTHETA= 4354(MAXT= 36000) NGRP= 874(MAXGRP= 36000) NPHI= 3142(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= 4846(MAXA= 36000) NBOND= 3909(MAXB= 36000) NTHETA= 4570(MAXT= 36000) NGRP= 1090(MAXGRP= 36000) NPHI= 3142(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= 4198(MAXA= 36000) NBOND= 3477(MAXB= 36000) NTHETA= 4354(MAXT= 36000) NGRP= 874(MAXGRP= 36000) NPHI= 3142(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= 4846(MAXA= 36000) NBOND= 3909(MAXB= 36000) NTHETA= 4570(MAXT= 36000) NGRP= 1090(MAXGRP= 36000) NPHI= 3142(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= 4234(MAXA= 36000) NBOND= 3501(MAXB= 36000) NTHETA= 4366(MAXT= 36000) NGRP= 886(MAXGRP= 36000) NPHI= 3142(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= 4882(MAXA= 36000) NBOND= 3933(MAXB= 36000) NTHETA= 4582(MAXT= 36000) NGRP= 1102(MAXGRP= 36000) NPHI= 3142(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= 4366(MAXA= 36000) NBOND= 3589(MAXB= 36000) NTHETA= 4410(MAXT= 36000) NGRP= 930(MAXGRP= 36000) NPHI= 3142(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= 5014(MAXA= 36000) NBOND= 4021(MAXB= 36000) NTHETA= 4626(MAXT= 36000) NGRP= 1146(MAXGRP= 36000) NPHI= 3142(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= 4375(MAXA= 36000) NBOND= 3595(MAXB= 36000) NTHETA= 4413(MAXT= 36000) NGRP= 933(MAXGRP= 36000) NPHI= 3142(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= 5023(MAXA= 36000) NBOND= 4027(MAXB= 36000) NTHETA= 4629(MAXT= 36000) NGRP= 1149(MAXGRP= 36000) NPHI= 3142(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= 4375(MAXA= 36000) NBOND= 3595(MAXB= 36000) NTHETA= 4413(MAXT= 36000) NGRP= 933(MAXGRP= 36000) NPHI= 3142(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= 5023(MAXA= 36000) NBOND= 4027(MAXB= 36000) NTHETA= 4629(MAXT= 36000) NGRP= 1149(MAXGRP= 36000) NPHI= 3142(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= 4543(MAXA= 36000) NBOND= 3707(MAXB= 36000) NTHETA= 4469(MAXT= 36000) NGRP= 989(MAXGRP= 36000) NPHI= 3142(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= 5191(MAXA= 36000) NBOND= 4139(MAXB= 36000) NTHETA= 4685(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 3142(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= 4726(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 4530(MAXT= 36000) NGRP= 1050(MAXGRP= 36000) NPHI= 3142(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= 5374(MAXA= 36000) NBOND= 4261(MAXB= 36000) NTHETA= 4746(MAXT= 36000) NGRP= 1266(MAXGRP= 36000) NPHI= 3142(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= 4933(MAXA= 36000) NBOND= 3967(MAXB= 36000) NTHETA= 4599(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 3142(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= 5581(MAXA= 36000) NBOND= 4399(MAXB= 36000) NTHETA= 4815(MAXT= 36000) NGRP= 1335(MAXGRP= 36000) NPHI= 3142(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= 4945(MAXA= 36000) NBOND= 3975(MAXB= 36000) NTHETA= 4603(MAXT= 36000) NGRP= 1123(MAXGRP= 36000) NPHI= 3142(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= 5593(MAXA= 36000) NBOND= 4407(MAXB= 36000) NTHETA= 4819(MAXT= 36000) NGRP= 1339(MAXGRP= 36000) NPHI= 3142(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= 5074(MAXA= 36000) NBOND= 4061(MAXB= 36000) NTHETA= 4646(MAXT= 36000) NGRP= 1166(MAXGRP= 36000) NPHI= 3142(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= 5722(MAXA= 36000) NBOND= 4493(MAXB= 36000) NTHETA= 4862(MAXT= 36000) NGRP= 1382(MAXGRP= 36000) NPHI= 3142(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= 5290(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4718(MAXT= 36000) NGRP= 1238(MAXGRP= 36000) NPHI= 3142(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= 5938(MAXA= 36000) NBOND= 4637(MAXB= 36000) NTHETA= 4934(MAXT= 36000) NGRP= 1454(MAXGRP= 36000) NPHI= 3142(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= 5404(MAXA= 36000) NBOND= 4281(MAXB= 36000) NTHETA= 4756(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 3142(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= 6052(MAXA= 36000) NBOND= 4713(MAXB= 36000) NTHETA= 4972(MAXT= 36000) NGRP= 1492(MAXGRP= 36000) NPHI= 3142(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= 5404(MAXA= 36000) NBOND= 4281(MAXB= 36000) NTHETA= 4756(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 3142(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= 6052(MAXA= 36000) NBOND= 4713(MAXB= 36000) NTHETA= 4972(MAXT= 36000) NGRP= 1492(MAXGRP= 36000) NPHI= 3142(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= 5404(MAXA= 36000) NBOND= 4281(MAXB= 36000) NTHETA= 4756(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 3142(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= 6052(MAXA= 36000) NBOND= 4713(MAXB= 36000) NTHETA= 4972(MAXT= 36000) NGRP= 1492(MAXGRP= 36000) NPHI= 3142(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= 5404(MAXA= 36000) NBOND= 4281(MAXB= 36000) NTHETA= 4756(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 3142(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= 6052(MAXA= 36000) NBOND= 4713(MAXB= 36000) NTHETA= 4972(MAXT= 36000) NGRP= 1492(MAXGRP= 36000) NPHI= 3142(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= 5404(MAXA= 36000) NBOND= 4281(MAXB= 36000) NTHETA= 4756(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 3142(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= 6052(MAXA= 36000) NBOND= 4713(MAXB= 36000) NTHETA= 4972(MAXT= 36000) NGRP= 1492(MAXGRP= 36000) NPHI= 3142(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= 5404(MAXA= 36000) NBOND= 4281(MAXB= 36000) NTHETA= 4756(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 3142(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= 6052(MAXA= 36000) NBOND= 4713(MAXB= 36000) NTHETA= 4972(MAXT= 36000) NGRP= 1492(MAXGRP= 36000) NPHI= 3142(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= 5404(MAXA= 36000) NBOND= 4281(MAXB= 36000) NTHETA= 4756(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 3142(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= 6052(MAXA= 36000) NBOND= 4713(MAXB= 36000) NTHETA= 4972(MAXT= 36000) NGRP= 1492(MAXGRP= 36000) NPHI= 3142(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= 5404(MAXA= 36000) NBOND= 4281(MAXB= 36000) NTHETA= 4756(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 3142(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= 6052(MAXA= 36000) NBOND= 4713(MAXB= 36000) NTHETA= 4972(MAXT= 36000) NGRP= 1492(MAXGRP= 36000) NPHI= 3142(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= 5404(MAXA= 36000) NBOND= 4281(MAXB= 36000) NTHETA= 4756(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 3142(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= 6052(MAXA= 36000) NBOND= 4713(MAXB= 36000) NTHETA= 4972(MAXT= 36000) NGRP= 1492(MAXGRP= 36000) NPHI= 3142(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= 5404(MAXA= 36000) NBOND= 4281(MAXB= 36000) NTHETA= 4756(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 3142(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= 6052(MAXA= 36000) NBOND= 4713(MAXB= 36000) NTHETA= 4972(MAXT= 36000) NGRP= 1492(MAXGRP= 36000) NPHI= 3142(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= 5404(MAXA= 36000) NBOND= 4281(MAXB= 36000) NTHETA= 4756(MAXT= 36000) NGRP= 1276(MAXGRP= 36000) NPHI= 3142(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= 6052(MAXA= 36000) NBOND= 4713(MAXB= 36000) NTHETA= 4972(MAXT= 36000) NGRP= 1492(MAXGRP= 36000) NPHI= 3142(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= 5410(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4758(MAXT= 36000) NGRP= 1278(MAXGRP= 36000) NPHI= 3142(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= 6058(MAXA= 36000) NBOND= 4717(MAXB= 36000) NTHETA= 4974(MAXT= 36000) NGRP= 1494(MAXGRP= 36000) NPHI= 3142(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= 5410(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4758(MAXT= 36000) NGRP= 1278(MAXGRP= 36000) NPHI= 3142(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= 6058(MAXA= 36000) NBOND= 4717(MAXB= 36000) NTHETA= 4974(MAXT= 36000) NGRP= 1494(MAXGRP= 36000) NPHI= 3142(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= 5410(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4758(MAXT= 36000) NGRP= 1278(MAXGRP= 36000) NPHI= 3142(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= 6058(MAXA= 36000) NBOND= 4717(MAXB= 36000) NTHETA= 4974(MAXT= 36000) NGRP= 1494(MAXGRP= 36000) NPHI= 3142(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= 5410(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4758(MAXT= 36000) NGRP= 1278(MAXGRP= 36000) NPHI= 3142(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= 6058(MAXA= 36000) NBOND= 4717(MAXB= 36000) NTHETA= 4974(MAXT= 36000) NGRP= 1494(MAXGRP= 36000) NPHI= 3142(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= 5410(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4758(MAXT= 36000) NGRP= 1278(MAXGRP= 36000) NPHI= 3142(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= 6058(MAXA= 36000) NBOND= 4717(MAXB= 36000) NTHETA= 4974(MAXT= 36000) NGRP= 1494(MAXGRP= 36000) NPHI= 3142(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= 5410(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4758(MAXT= 36000) NGRP= 1278(MAXGRP= 36000) NPHI= 3142(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= 6058(MAXA= 36000) NBOND= 4717(MAXB= 36000) NTHETA= 4974(MAXT= 36000) NGRP= 1494(MAXGRP= 36000) NPHI= 3142(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= 5410(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4758(MAXT= 36000) NGRP= 1278(MAXGRP= 36000) NPHI= 3142(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= 6058(MAXA= 36000) NBOND= 4717(MAXB= 36000) NTHETA= 4974(MAXT= 36000) NGRP= 1494(MAXGRP= 36000) NPHI= 3142(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= 5410(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4758(MAXT= 36000) NGRP= 1278(MAXGRP= 36000) NPHI= 3142(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= 6058(MAXA= 36000) NBOND= 4717(MAXB= 36000) NTHETA= 4974(MAXT= 36000) NGRP= 1494(MAXGRP= 36000) NPHI= 3142(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= 5410(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4758(MAXT= 36000) NGRP= 1278(MAXGRP= 36000) NPHI= 3142(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= 6058(MAXA= 36000) NBOND= 4717(MAXB= 36000) NTHETA= 4974(MAXT= 36000) NGRP= 1494(MAXGRP= 36000) NPHI= 3142(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= 5410(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4758(MAXT= 36000) NGRP= 1278(MAXGRP= 36000) NPHI= 3142(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= 6058(MAXA= 36000) NBOND= 4717(MAXB= 36000) NTHETA= 4974(MAXT= 36000) NGRP= 1494(MAXGRP= 36000) NPHI= 3142(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= 5410(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4758(MAXT= 36000) NGRP= 1278(MAXGRP= 36000) NPHI= 3142(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= 5410(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4758(MAXT= 36000) NGRP= 1278(MAXGRP= 36000) NPHI= 3142(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 5410 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/c79a/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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5410 SELRPN: 1 atoms have been selected out of 5410 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 NOE>assign (resid 81 and name HB# ) (resid 81 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5410 SELRPN: 1 atoms have been selected out of 5410 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5410 SELRPN: 1 atoms have been selected out of 5410 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5410 SELRPN: 1 atoms have been selected out of 5410 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5410 SELRPN: 1 atoms have been selected out of 5410 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 NOE>assign (resid 21 and name HB# ) (resid 26 and name HG2# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.760 SELRPN: 1 atoms have been selected out of 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB# ) 0.000 0.000 5.840 SELRPN: 2 atoms have been selected out of 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5410 SELRPN: 2 atoms have been selected out of 5410 NOE>assign (resid 53 and name HB# ) (resid 54 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 5410 SELRPN: 2 atoms have been selected out of 5410 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5410 SELRPN: 1 atoms have been selected out of 5410 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 5410 SELRPN: 2 atoms have been selected out of 5410 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 3 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 6 atoms have been selected out of 5410 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 5410 SELRPN: 2 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN: 1 atoms have been selected out of 5410 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/c79a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5410 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 5410 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5410 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5410 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5410 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3450 atoms have been selected out of 5410 SELRPN: 3450 atoms have been selected out of 5410 SELRPN: 3450 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5410 SELRPN: 1960 atoms have been selected out of 5410 SELRPN: 1960 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10350 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14498 exclusions, 5050 interactions(1-4) and 9448 GB exclusions NBONDS: found 520662 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10331.464 grad(E)=14.436 E(BOND)=163.651 E(ANGL)=85.479 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=972.253 E(ELEC)=-12557.995 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10420.005 grad(E)=13.294 E(BOND)=168.274 E(ANGL)=92.209 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=963.674 E(ELEC)=-12649.311 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-10550.550 grad(E)=12.845 E(BOND)=253.976 E(ANGL)=213.764 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=935.966 E(ELEC)=-12959.405 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10713.185 grad(E)=11.919 E(BOND)=375.661 E(ANGL)=139.037 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=914.270 E(ELEC)=-13147.302 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10782.946 grad(E)=12.197 E(BOND)=600.961 E(ANGL)=94.064 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=890.684 E(ELEC)=-13373.804 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11010.336 grad(E)=11.872 E(BOND)=641.180 E(ANGL)=96.492 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=893.125 E(ELEC)=-13646.281 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11155.916 grad(E)=13.339 E(BOND)=939.362 E(ANGL)=117.602 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=911.869 E(ELEC)=-14129.897 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-11518.461 grad(E)=15.496 E(BOND)=792.991 E(ANGL)=179.644 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=958.389 E(ELEC)=-14454.634 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11518.799 grad(E)=15.281 E(BOND)=793.329 E(ANGL)=171.853 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=956.159 E(ELEC)=-14445.289 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11904.858 grad(E)=13.756 E(BOND)=765.641 E(ANGL)=163.544 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=997.048 E(ELEC)=-14836.240 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11906.103 grad(E)=13.512 E(BOND)=760.207 E(ANGL)=151.341 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=993.425 E(ELEC)=-14816.225 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12059.300 grad(E)=12.434 E(BOND)=525.731 E(ANGL)=130.199 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=979.342 E(ELEC)=-14699.721 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12064.805 grad(E)=11.947 E(BOND)=551.892 E(ANGL)=115.065 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=981.232 E(ELEC)=-14718.142 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12136.345 grad(E)=11.511 E(BOND)=464.475 E(ANGL)=97.321 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=977.600 E(ELEC)=-14680.889 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12152.456 grad(E)=11.818 E(BOND)=418.139 E(ANGL)=101.891 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=975.321 E(ELEC)=-14652.956 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12213.269 grad(E)=12.063 E(BOND)=355.403 E(ANGL)=178.089 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=959.661 E(ELEC)=-14711.570 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-12215.179 grad(E)=11.806 E(BOND)=362.786 E(ANGL)=157.992 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=961.754 E(ELEC)=-14702.860 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12312.769 grad(E)=11.658 E(BOND)=316.480 E(ANGL)=152.712 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=955.048 E(ELEC)=-14742.157 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-12398.870 grad(E)=12.487 E(BOND)=318.437 E(ANGL)=151.873 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=951.277 E(ELEC)=-14825.606 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-12611.700 grad(E)=12.717 E(BOND)=443.558 E(ANGL)=124.106 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=926.029 E(ELEC)=-15110.543 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | 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 520808 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-12617.270 grad(E)=13.144 E(BOND)=483.204 E(ANGL)=135.073 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=924.323 E(ELEC)=-15165.019 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-12671.946 grad(E)=13.356 E(BOND)=858.267 E(ANGL)=158.417 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=892.434 E(ELEC)=-15586.212 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-12743.496 grad(E)=11.584 E(BOND)=654.280 E(ANGL)=101.031 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=902.651 E(ELEC)=-15406.607 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-12785.715 grad(E)=11.413 E(BOND)=597.234 E(ANGL)=99.344 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=899.485 E(ELEC)=-15386.926 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-12821.401 grad(E)=11.743 E(BOND)=521.406 E(ANGL)=104.806 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=893.815 E(ELEC)=-15346.577 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-12870.000 grad(E)=12.557 E(BOND)=465.210 E(ANGL)=160.748 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=905.289 E(ELEC)=-15406.395 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-12878.991 grad(E)=11.854 E(BOND)=476.077 E(ANGL)=128.043 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=901.452 E(ELEC)=-15389.711 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-12957.187 grad(E)=11.834 E(BOND)=447.857 E(ANGL)=140.594 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=923.537 E(ELEC)=-15474.324 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-12968.168 grad(E)=12.200 E(BOND)=453.119 E(ANGL)=157.089 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=939.831 E(ELEC)=-15523.356 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13017.705 grad(E)=12.235 E(BOND)=419.063 E(ANGL)=119.717 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=956.723 E(ELEC)=-15518.356 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-13028.713 grad(E)=11.565 E(BOND)=425.439 E(ANGL)=109.386 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=951.131 E(ELEC)=-15519.818 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-13073.647 grad(E)=11.408 E(BOND)=433.574 E(ANGL)=105.280 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=956.368 E(ELEC)=-15574.017 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-13147.609 grad(E)=12.096 E(BOND)=537.377 E(ANGL)=128.668 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=986.751 E(ELEC)=-15805.554 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | 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 521396 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-13170.052 grad(E)=13.280 E(BOND)=739.346 E(ANGL)=168.017 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=1050.139 E(ELEC)=-16132.701 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-13217.514 grad(E)=11.833 E(BOND)=623.828 E(ANGL)=121.389 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=1016.605 E(ELEC)=-15984.486 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13298.401 grad(E)=11.561 E(BOND)=527.476 E(ANGL)=103.038 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=1037.166 E(ELEC)=-15971.229 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-13308.981 grad(E)=11.950 E(BOND)=494.189 E(ANGL)=107.459 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=1048.783 E(ELEC)=-15964.562 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13366.507 grad(E)=12.129 E(BOND)=461.266 E(ANGL)=143.849 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=1083.858 E(ELEC)=-16060.629 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-13378.192 grad(E)=11.595 E(BOND)=458.992 E(ANGL)=117.945 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=1072.958 E(ELEC)=-16033.237 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-13424.363 grad(E)=11.401 E(BOND)=403.221 E(ANGL)=121.021 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=1055.872 E(ELEC)=-16009.625 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | 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 | ------------------------------------------------------------------------------- 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 5410 X-PLOR> vector do (refx=x) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2129 atoms have been selected out of 5410 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5410 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5410 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5410 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5410 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5410 SELRPN: 0 atoms have been selected out of 5410 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16230 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14498 exclusions, 5050 interactions(1-4) and 9448 GB exclusions NBONDS: found 521521 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 =-13424.363 grad(E)=11.401 E(BOND)=403.221 E(ANGL)=121.021 | | E(DIHE)=937.311 E(IMPR)=24.080 E(VDW )=1055.872 E(ELEC)=-16009.625 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=40.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-13435.620 grad(E)=11.114 E(BOND)=395.457 E(ANGL)=120.347 | | E(DIHE)=937.231 E(IMPR)=23.990 E(VDW )=1054.277 E(ELEC)=-16010.533 | | E(HARM)=0.001 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=40.604 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-13523.986 grad(E)=8.621 E(BOND)=336.979 E(ANGL)=115.460 | | E(DIHE)=936.511 E(IMPR)=23.203 E(VDW )=1040.152 E(ELEC)=-16018.703 | | E(HARM)=0.055 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=39.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-13650.318 grad(E)=5.174 E(BOND)=289.711 E(ANGL)=114.301 | | E(DIHE)=934.123 E(IMPR)=20.909 E(VDW )=996.417 E(ELEC)=-16045.566 | | E(HARM)=0.869 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=36.854 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-13729.803 grad(E)=4.031 E(BOND)=289.950 E(ANGL)=110.365 | | E(DIHE)=932.205 E(IMPR)=18.050 E(VDW )=961.020 E(ELEC)=-16077.824 | | E(HARM)=1.296 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=33.040 | | 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= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13812.129 grad(E)=5.938 E(BOND)=370.967 E(ANGL)=115.989 | | E(DIHE)=927.525 E(IMPR)=14.151 E(VDW )=883.348 E(ELEC)=-16156.759 | | E(HARM)=3.670 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=24.838 | | 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= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-13982.766 grad(E)=5.256 E(BOND)=415.824 E(ANGL)=136.281 | | E(DIHE)=920.760 E(IMPR)=18.687 E(VDW )=781.707 E(ELEC)=-16289.189 | | E(HARM)=10.995 E(CDIH)=8.300 E(NCS )=0.000 E(NOE )=13.869 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-13983.368 grad(E)=5.601 E(BOND)=425.513 E(ANGL)=139.335 | | E(DIHE)=920.347 E(IMPR)=19.092 E(VDW )=776.145 E(ELEC)=-16297.522 | | E(HARM)=11.650 E(CDIH)=8.741 E(NCS )=0.000 E(NOE )=13.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-14100.536 grad(E)=6.103 E(BOND)=441.607 E(ANGL)=189.428 | | E(DIHE)=911.937 E(IMPR)=26.746 E(VDW )=692.693 E(ELEC)=-16409.632 | | E(HARM)=26.118 E(CDIH)=12.819 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-14105.851 grad(E)=5.028 E(BOND)=421.636 E(ANGL)=176.859 | | E(DIHE)=913.312 E(IMPR)=25.023 E(VDW )=705.295 E(ELEC)=-16390.515 | | E(HARM)=23.101 E(CDIH)=10.988 E(NCS )=0.000 E(NOE )=8.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-14213.453 grad(E)=4.218 E(BOND)=359.902 E(ANGL)=200.256 | | E(DIHE)=908.236 E(IMPR)=32.134 E(VDW )=668.001 E(ELEC)=-16432.240 | | E(HARM)=34.636 E(CDIH)=8.374 E(NCS )=0.000 E(NOE )=7.249 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-14216.324 grad(E)=4.815 E(BOND)=361.079 E(ANGL)=207.399 | | E(DIHE)=907.319 E(IMPR)=33.733 E(VDW )=661.602 E(ELEC)=-16440.212 | | E(HARM)=37.261 E(CDIH)=8.384 E(NCS )=0.000 E(NOE )=7.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-14296.643 grad(E)=4.888 E(BOND)=317.373 E(ANGL)=218.026 | | E(DIHE)=904.861 E(IMPR)=41.115 E(VDW )=636.454 E(ELEC)=-16479.225 | | E(HARM)=51.547 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=7.092 | | 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= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-14298.276 grad(E)=4.362 E(BOND)=313.934 E(ANGL)=215.137 | | E(DIHE)=905.149 E(IMPR)=40.099 E(VDW )=639.260 E(ELEC)=-16474.449 | | E(HARM)=49.566 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=7.059 | | 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= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-14367.982 grad(E)=4.536 E(BOND)=310.102 E(ANGL)=212.420 | | E(DIHE)=902.993 E(IMPR)=45.854 E(VDW )=613.202 E(ELEC)=-16523.459 | | E(HARM)=61.498 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=7.104 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-14368.849 grad(E)=4.061 E(BOND)=304.338 E(ANGL)=211.614 | | E(DIHE)=903.203 E(IMPR)=45.228 E(VDW )=615.627 E(ELEC)=-16518.597 | | E(HARM)=60.190 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=7.079 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-14441.647 grad(E)=3.112 E(BOND)=296.992 E(ANGL)=208.366 | | E(DIHE)=901.686 E(IMPR)=50.894 E(VDW )=598.170 E(ELEC)=-16581.563 | | E(HARM)=74.503 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=7.493 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-14444.400 grad(E)=3.724 E(BOND)=304.956 E(ANGL)=210.672 | | E(DIHE)=901.344 E(IMPR)=52.381 E(VDW )=594.582 E(ELEC)=-16596.347 | | E(HARM)=78.319 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=7.675 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 521690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-14515.494 grad(E)=3.330 E(BOND)=316.658 E(ANGL)=201.309 | | E(DIHE)=900.252 E(IMPR)=56.655 E(VDW )=585.551 E(ELEC)=-16682.558 | | E(HARM)=94.696 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=8.521 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-14516.534 grad(E)=3.752 E(BOND)=324.228 E(ANGL)=201.834 | | E(DIHE)=900.118 E(IMPR)=57.306 E(VDW )=584.571 E(ELEC)=-16694.293 | | E(HARM)=97.171 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=8.683 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-14571.737 grad(E)=4.127 E(BOND)=357.166 E(ANGL)=214.496 | | E(DIHE)=897.784 E(IMPR)=61.688 E(VDW )=577.338 E(ELEC)=-16818.502 | | E(HARM)=124.212 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=10.424 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-14575.069 grad(E)=3.252 E(BOND)=340.616 E(ANGL)=209.579 | | E(DIHE)=898.221 E(IMPR)=60.736 E(VDW )=578.254 E(ELEC)=-16794.627 | | E(HARM)=118.567 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=10.026 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-14619.756 grad(E)=3.095 E(BOND)=348.116 E(ANGL)=210.244 | | E(DIHE)=896.740 E(IMPR)=63.350 E(VDW )=575.891 E(ELEC)=-16865.317 | | E(HARM)=137.814 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=10.947 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14619.778 grad(E)=3.163 E(BOND)=349.030 E(ANGL)=210.402 | | E(DIHE)=896.708 E(IMPR)=63.415 E(VDW )=575.865 E(ELEC)=-16866.907 | | E(HARM)=138.277 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=10.971 | | 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 =-14672.951 grad(E)=2.666 E(BOND)=357.206 E(ANGL)=201.429 | | E(DIHE)=895.653 E(IMPR)=62.509 E(VDW )=574.201 E(ELEC)=-16931.786 | | E(HARM)=153.911 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=11.055 | | 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= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-14676.440 grad(E)=3.399 E(BOND)=369.474 E(ANGL)=201.333 | | E(DIHE)=895.317 E(IMPR)=62.354 E(VDW )=574.071 E(ELEC)=-16953.156 | | E(HARM)=159.535 E(CDIH)=3.481 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-14733.490 grad(E)=3.380 E(BOND)=373.393 E(ANGL)=212.472 | | E(DIHE)=893.635 E(IMPR)=61.089 E(VDW )=572.971 E(ELEC)=-17048.779 | | E(HARM)=185.887 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=11.322 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14733.491 grad(E)=3.369 E(BOND)=373.251 E(ANGL)=212.392 | | E(DIHE)=893.641 E(IMPR)=61.090 E(VDW )=572.968 E(ELEC)=-17048.457 | | E(HARM)=185.791 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=11.320 | | 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= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-14780.173 grad(E)=3.465 E(BOND)=343.282 E(ANGL)=222.272 | | E(DIHE)=890.554 E(IMPR)=60.721 E(VDW )=574.830 E(ELEC)=-17102.818 | | E(HARM)=216.290 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=11.824 | | 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= -0.0001 ----------------------- | Etotal =-14781.155 grad(E)=3.022 E(BOND)=342.212 E(ANGL)=219.767 | | E(DIHE)=890.934 E(IMPR)=60.704 E(VDW )=574.385 E(ELEC)=-17095.995 | | E(HARM)=212.196 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=11.734 | | 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= 0.0005 ----------------------- | Etotal =-14817.703 grad(E)=2.850 E(BOND)=316.966 E(ANGL)=224.890 | | E(DIHE)=888.583 E(IMPR)=60.562 E(VDW )=579.782 E(ELEC)=-17136.305 | | E(HARM)=233.648 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=11.756 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-14817.838 grad(E)=2.683 E(BOND)=316.650 E(ANGL)=224.323 | | E(DIHE)=888.717 E(IMPR)=60.555 E(VDW )=579.425 E(ELEC)=-17133.998 | | E(HARM)=232.356 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=11.749 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-14851.446 grad(E)=2.411 E(BOND)=313.377 E(ANGL)=225.537 | | E(DIHE)=887.142 E(IMPR)=60.691 E(VDW )=585.601 E(ELEC)=-17185.705 | | E(HARM)=248.295 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=11.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-14852.515 grad(E)=2.853 E(BOND)=317.158 E(ANGL)=226.866 | | E(DIHE)=886.813 E(IMPR)=60.753 E(VDW )=587.041 E(ELEC)=-17196.706 | | E(HARM)=251.866 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=11.529 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-14896.744 grad(E)=2.404 E(BOND)=323.970 E(ANGL)=220.312 | | E(DIHE)=884.232 E(IMPR)=59.852 E(VDW )=590.798 E(ELEC)=-17260.212 | | E(HARM)=270.606 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=11.506 | | 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= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-14900.188 grad(E)=3.118 E(BOND)=334.880 E(ANGL)=221.006 | | E(DIHE)=883.321 E(IMPR)=59.629 E(VDW )=592.556 E(ELEC)=-17283.648 | | E(HARM)=278.054 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=11.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-14940.767 grad(E)=3.072 E(BOND)=364.146 E(ANGL)=226.293 | | E(DIHE)=880.496 E(IMPR)=59.380 E(VDW )=599.068 E(ELEC)=-17391.083 | | E(HARM)=306.551 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=12.056 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-14941.669 grad(E)=2.657 E(BOND)=356.012 E(ANGL)=224.473 | | E(DIHE)=880.846 E(IMPR)=59.369 E(VDW )=598.071 E(ELEC)=-17377.220 | | E(HARM)=302.640 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=11.960 | | 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 521911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-14972.348 grad(E)=2.528 E(BOND)=365.018 E(ANGL)=230.075 | | E(DIHE)=879.384 E(IMPR)=59.329 E(VDW )=604.706 E(ELEC)=-17447.713 | | E(HARM)=322.414 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=12.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-14972.434 grad(E)=2.657 E(BOND)=366.766 E(ANGL)=230.643 | | E(DIHE)=879.304 E(IMPR)=59.336 E(VDW )=605.113 E(ELEC)=-17451.673 | | E(HARM)=323.578 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=12.509 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16230 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15296.012 grad(E)=2.698 E(BOND)=366.766 E(ANGL)=230.643 | | E(DIHE)=879.304 E(IMPR)=59.336 E(VDW )=605.113 E(ELEC)=-17451.673 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=12.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15304.607 grad(E)=2.015 E(BOND)=358.389 E(ANGL)=228.337 | | E(DIHE)=879.126 E(IMPR)=59.376 E(VDW )=604.695 E(ELEC)=-17448.732 | | E(HARM)=0.006 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=12.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-15313.797 grad(E)=1.930 E(BOND)=347.738 E(ANGL)=223.999 | | E(DIHE)=878.674 E(IMPR)=59.487 E(VDW )=603.668 E(ELEC)=-17441.219 | | E(HARM)=0.074 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=12.275 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15328.334 grad(E)=1.461 E(BOND)=336.711 E(ANGL)=220.268 | | E(DIHE)=878.391 E(IMPR)=59.765 E(VDW )=603.706 E(ELEC)=-17440.938 | | E(HARM)=0.168 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=12.088 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-15336.170 grad(E)=2.234 E(BOND)=330.142 E(ANGL)=217.526 | | E(DIHE)=878.001 E(IMPR)=60.220 E(VDW )=603.885 E(ELEC)=-17440.543 | | E(HARM)=0.460 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=11.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-15359.773 grad(E)=2.084 E(BOND)=319.360 E(ANGL)=220.605 | | E(DIHE)=878.025 E(IMPR)=61.030 E(VDW )=603.726 E(ELEC)=-17458.760 | | E(HARM)=1.431 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=11.761 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-15359.850 grad(E)=2.204 E(BOND)=319.545 E(ANGL)=221.198 | | E(DIHE)=878.030 E(IMPR)=61.086 E(VDW )=603.735 E(ELEC)=-17459.865 | | E(HARM)=1.514 E(CDIH)=3.144 E(NCS )=0.000 E(NOE )=11.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-15382.859 grad(E)=2.226 E(BOND)=319.666 E(ANGL)=223.378 | | E(DIHE)=876.968 E(IMPR)=61.989 E(VDW )=600.761 E(ELEC)=-17484.148 | | E(HARM)=3.378 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=11.911 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-15382.860 grad(E)=2.206 E(BOND)=319.531 E(ANGL)=223.306 | | E(DIHE)=876.977 E(IMPR)=61.980 E(VDW )=600.784 E(ELEC)=-17483.932 | | E(HARM)=3.357 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=11.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-15409.629 grad(E)=2.168 E(BOND)=339.019 E(ANGL)=226.221 | | E(DIHE)=876.238 E(IMPR)=62.947 E(VDW )=601.078 E(ELEC)=-17535.053 | | E(HARM)=6.036 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=11.987 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-15410.380 grad(E)=2.556 E(BOND)=346.214 E(ANGL)=227.559 | | E(DIHE)=876.097 E(IMPR)=63.169 E(VDW )=601.231 E(ELEC)=-17545.185 | | E(HARM)=6.699 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=12.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-15443.578 grad(E)=2.317 E(BOND)=366.272 E(ANGL)=230.284 | | E(DIHE)=875.044 E(IMPR)=64.924 E(VDW )=606.835 E(ELEC)=-17612.225 | | E(HARM)=11.510 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=12.091 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-15445.062 grad(E)=2.839 E(BOND)=376.699 E(ANGL)=232.302 | | E(DIHE)=874.776 E(IMPR)=65.439 E(VDW )=608.497 E(ELEC)=-17629.805 | | E(HARM)=13.054 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=12.144 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-15484.193 grad(E)=2.385 E(BOND)=377.712 E(ANGL)=230.087 | | E(DIHE)=872.393 E(IMPR)=67.578 E(VDW )=618.263 E(ELEC)=-17686.384 | | E(HARM)=22.083 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=12.274 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-15484.840 grad(E)=2.697 E(BOND)=381.286 E(ANGL)=230.822 | | E(DIHE)=872.053 E(IMPR)=67.932 E(VDW )=619.879 E(ELEC)=-17694.739 | | E(HARM)=23.660 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=12.321 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-15518.394 grad(E)=2.822 E(BOND)=378.872 E(ANGL)=237.229 | | E(DIHE)=869.373 E(IMPR)=69.498 E(VDW )=631.629 E(ELEC)=-17756.149 | | E(HARM)=36.055 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=12.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-15518.551 grad(E)=2.637 E(BOND)=377.379 E(ANGL)=236.392 | | E(DIHE)=869.540 E(IMPR)=69.386 E(VDW )=630.797 E(ELEC)=-17752.191 | | E(HARM)=35.162 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=12.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-15551.447 grad(E)=2.649 E(BOND)=362.742 E(ANGL)=240.811 | | E(DIHE)=867.717 E(IMPR)=70.147 E(VDW )=640.791 E(ELEC)=-17797.497 | | E(HARM)=48.088 E(CDIH)=3.408 E(NCS )=0.000 E(NOE )=12.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-15551.470 grad(E)=2.719 E(BOND)=362.983 E(ANGL)=241.076 | | E(DIHE)=867.669 E(IMPR)=70.171 E(VDW )=641.091 E(ELEC)=-17798.736 | | E(HARM)=48.476 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=12.350 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-15587.353 grad(E)=2.425 E(BOND)=340.492 E(ANGL)=238.762 | | E(DIHE)=865.685 E(IMPR)=69.396 E(VDW )=649.343 E(ELEC)=-17829.078 | | E(HARM)=63.551 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=12.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-15587.628 grad(E)=2.640 E(BOND)=340.524 E(ANGL)=239.156 | | E(DIHE)=865.502 E(IMPR)=69.339 E(VDW )=650.223 E(ELEC)=-17832.010 | | E(HARM)=65.137 E(CDIH)=2.263 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 | ------------------------------------------------------------------------------- NBONDS: found 522357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-15621.189 grad(E)=2.876 E(BOND)=335.801 E(ANGL)=240.768 | | E(DIHE)=862.995 E(IMPR)=67.743 E(VDW )=660.995 E(ELEC)=-17887.190 | | E(HARM)=82.755 E(CDIH)=3.042 E(NCS )=0.000 E(NOE )=11.901 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-15621.196 grad(E)=2.834 E(BOND)=335.523 E(ANGL)=240.646 | | E(DIHE)=863.031 E(IMPR)=67.764 E(VDW )=660.827 E(ELEC)=-17886.376 | | E(HARM)=82.475 E(CDIH)=3.010 E(NCS )=0.000 E(NOE )=11.904 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-15656.450 grad(E)=2.497 E(BOND)=339.541 E(ANGL)=237.541 | | E(DIHE)=861.480 E(IMPR)=65.522 E(VDW )=673.626 E(ELEC)=-17949.156 | | E(HARM)=101.495 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=11.712 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-15656.546 grad(E)=2.624 E(BOND)=341.082 E(ANGL)=237.705 | | E(DIHE)=861.397 E(IMPR)=65.413 E(VDW )=674.369 E(ELEC)=-17952.629 | | E(HARM)=102.624 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=11.713 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-15689.265 grad(E)=2.445 E(BOND)=350.074 E(ANGL)=227.271 | | E(DIHE)=859.629 E(IMPR)=63.295 E(VDW )=684.429 E(ELEC)=-18008.570 | | E(HARM)=121.054 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=11.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-15689.466 grad(E)=2.639 E(BOND)=352.645 E(ANGL)=226.926 | | E(DIHE)=859.482 E(IMPR)=63.137 E(VDW )=685.352 E(ELEC)=-18013.379 | | E(HARM)=122.737 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=11.761 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-15717.508 grad(E)=2.792 E(BOND)=385.809 E(ANGL)=226.197 | | E(DIHE)=857.343 E(IMPR)=61.930 E(VDW )=693.768 E(ELEC)=-18100.384 | | E(HARM)=143.852 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=11.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-15718.141 grad(E)=2.418 E(BOND)=378.520 E(ANGL)=225.471 | | E(DIHE)=857.613 E(IMPR)=62.050 E(VDW )=692.581 E(ELEC)=-18089.083 | | E(HARM)=140.966 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=11.744 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-15744.373 grad(E)=2.064 E(BOND)=390.897 E(ANGL)=221.899 | | E(DIHE)=856.492 E(IMPR)=61.216 E(VDW )=696.929 E(ELEC)=-18141.308 | | E(HARM)=155.977 E(CDIH)=1.601 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-15744.612 grad(E)=2.260 E(BOND)=394.032 E(ANGL)=221.982 | | E(DIHE)=856.379 E(IMPR)=61.147 E(VDW )=697.438 E(ELEC)=-18146.809 | | E(HARM)=157.636 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=11.952 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-15767.958 grad(E)=2.347 E(BOND)=382.527 E(ANGL)=214.019 | | E(DIHE)=855.093 E(IMPR)=61.157 E(VDW )=702.205 E(ELEC)=-18170.251 | | E(HARM)=172.297 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=12.681 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-15767.961 grad(E)=2.373 E(BOND)=382.585 E(ANGL)=213.980 | | E(DIHE)=855.079 E(IMPR)=61.159 E(VDW )=702.264 E(ELEC)=-18170.518 | | E(HARM)=172.471 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=12.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-15793.026 grad(E)=2.094 E(BOND)=363.738 E(ANGL)=216.380 | | E(DIHE)=853.340 E(IMPR)=62.172 E(VDW )=708.838 E(ELEC)=-18200.831 | | E(HARM)=187.418 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=13.825 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-15793.158 grad(E)=2.244 E(BOND)=363.516 E(ANGL)=216.944 | | E(DIHE)=853.207 E(IMPR)=62.264 E(VDW )=709.392 E(ELEC)=-18203.202 | | E(HARM)=188.642 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=13.924 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-15813.814 grad(E)=2.210 E(BOND)=344.051 E(ANGL)=219.566 | | E(DIHE)=851.831 E(IMPR)=63.491 E(VDW )=716.581 E(ELEC)=-18229.469 | | E(HARM)=202.947 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=15.118 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-15813.952 grad(E)=2.044 E(BOND)=344.257 E(ANGL)=219.083 | | E(DIHE)=851.933 E(IMPR)=63.389 E(VDW )=716.002 E(ELEC)=-18227.486 | | E(HARM)=201.823 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=15.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-15832.601 grad(E)=2.107 E(BOND)=339.145 E(ANGL)=215.978 | | E(DIHE)=851.077 E(IMPR)=64.900 E(VDW )=718.470 E(ELEC)=-18251.103 | | E(HARM)=212.016 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=15.418 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-15832.768 grad(E)=2.309 E(BOND)=339.901 E(ANGL)=215.963 | | E(DIHE)=850.991 E(IMPR)=65.067 E(VDW )=718.768 E(ELEC)=-18253.565 | | E(HARM)=213.124 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=15.467 | | 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= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-15857.002 grad(E)=1.670 E(BOND)=350.118 E(ANGL)=221.488 | | E(DIHE)=849.208 E(IMPR)=67.201 E(VDW )=718.124 E(ELEC)=-18304.425 | | E(HARM)=224.078 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=15.328 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5410 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5410 atoms have been selected out of 5410 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2129 atoms have been selected out of 5410 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.55655 0.09227 -17.86496 velocity [A/ps] : 0.00810 -0.01760 -0.00175 ang. mom. [amu A/ps] : -78310.25254 -10005.85767 10541.74122 kin. ener. [Kcal/mol] : 0.12235 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.55655 0.09227 -17.86496 velocity [A/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)=-14476.517 E(kin)=1604.563 temperature=99.501 | | Etotal =-16081.079 grad(E)=1.781 E(BOND)=350.118 E(ANGL)=221.488 | | E(DIHE)=849.208 E(IMPR)=67.201 E(VDW )=718.124 E(ELEC)=-18304.425 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=15.328 | | 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 523359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12951.285 E(kin)=1422.889 temperature=88.235 | | Etotal =-14374.175 grad(E)=16.206 E(BOND)=870.788 E(ANGL)=591.711 | | E(DIHE)=848.324 E(IMPR)=87.592 E(VDW )=670.783 E(ELEC)=-18021.704 | | E(HARM)=556.730 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=18.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13537.589 E(kin)=1365.600 temperature=84.683 | | Etotal =-14903.189 grad(E)=13.562 E(BOND)=679.359 E(ANGL)=484.171 | | E(DIHE)=847.465 E(IMPR)=78.870 E(VDW )=734.865 E(ELEC)=-18159.182 | | E(HARM)=410.434 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=17.541 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=480.722 E(kin)=155.739 temperature=9.658 | | Etotal =396.444 grad(E)=2.262 E(BOND)=89.863 E(ANGL)=80.767 | | E(DIHE)=0.855 E(IMPR)=5.692 E(VDW )=40.588 E(ELEC)=121.109 | | E(HARM)=188.004 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=2.210 | | 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 523999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13173.553 E(kin)=1638.387 temperature=101.599 | | Etotal =-14811.939 grad(E)=15.560 E(BOND)=688.544 E(ANGL)=572.159 | | E(DIHE)=846.624 E(IMPR)=89.454 E(VDW )=797.637 E(ELEC)=-18290.533 | | E(HARM)=460.966 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=18.654 | | 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)=-13022.732 E(kin)=1656.833 temperature=102.743 | | Etotal =-14679.565 grad(E)=14.895 E(BOND)=732.764 E(ANGL)=556.366 | | E(DIHE)=845.315 E(IMPR)=91.622 E(VDW )=732.531 E(ELEC)=-18202.501 | | E(HARM)=540.513 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=19.802 | | 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)=77.292 E(kin)=107.309 temperature=6.654 | | Etotal =135.644 grad(E)=1.345 E(BOND)=77.820 E(ANGL)=56.520 | | E(DIHE)=1.740 E(IMPR)=2.229 E(VDW )=34.341 E(ELEC)=90.503 | | E(HARM)=40.676 E(CDIH)=0.991 E(NCS )=0.000 E(NOE )=1.437 | | 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)=-13280.160 E(kin)=1511.217 temperature=93.713 | | Etotal =-14791.377 grad(E)=14.229 E(BOND)=706.061 E(ANGL)=520.269 | | E(DIHE)=846.390 E(IMPR)=85.246 E(VDW )=733.698 E(ELEC)=-18180.842 | | E(HARM)=475.473 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=18.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=429.887 E(kin)=197.709 temperature=12.260 | | Etotal =316.679 grad(E)=1.977 E(BOND)=88.197 E(ANGL)=78.498 | | E(DIHE)=1.742 E(IMPR)=7.703 E(VDW )=37.612 E(ELEC)=109.079 | | E(HARM)=150.765 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=2.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13193.604 E(kin)=1674.887 temperature=103.862 | | Etotal =-14868.491 grad(E)=13.674 E(BOND)=660.918 E(ANGL)=487.755 | | E(DIHE)=848.680 E(IMPR)=90.080 E(VDW )=692.358 E(ELEC)=-18158.590 | | E(HARM)=483.974 E(CDIH)=6.227 E(NCS )=0.000 E(NOE )=20.107 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13190.070 E(kin)=1617.197 temperature=100.285 | | Etotal =-14807.266 grad(E)=14.435 E(BOND)=709.217 E(ANGL)=532.316 | | E(DIHE)=845.159 E(IMPR)=90.011 E(VDW )=750.564 E(ELEC)=-18220.241 | | E(HARM)=463.214 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=18.314 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.484 E(kin)=90.830 temperature=5.632 | | Etotal =87.326 grad(E)=1.252 E(BOND)=71.946 E(ANGL)=38.908 | | E(DIHE)=2.675 E(IMPR)=1.769 E(VDW )=31.713 E(ELEC)=37.165 | | E(HARM)=11.244 E(CDIH)=1.021 E(NCS )=0.000 E(NOE )=0.959 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13250.130 E(kin)=1546.544 temperature=95.903 | | Etotal =-14796.673 grad(E)=14.298 E(BOND)=707.113 E(ANGL)=524.285 | | E(DIHE)=845.980 E(IMPR)=86.834 E(VDW )=739.320 E(ELEC)=-18193.975 | | E(HARM)=471.387 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=18.553 | | 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)=353.647 E(kin)=176.933 temperature=10.972 | | Etotal =263.543 grad(E)=1.771 E(BOND)=83.147 E(ANGL)=68.153 | | E(DIHE)=2.178 E(IMPR)=6.756 E(VDW )=36.627 E(ELEC)=93.475 | | E(HARM)=123.406 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=1.872 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 523231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13243.595 E(kin)=1550.225 temperature=96.132 | | Etotal =-14793.820 grad(E)=14.784 E(BOND)=719.651 E(ANGL)=523.362 | | E(DIHE)=846.535 E(IMPR)=83.442 E(VDW )=750.395 E(ELEC)=-18228.383 | | E(HARM)=486.137 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=20.426 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13221.787 E(kin)=1619.674 temperature=100.438 | | Etotal =-14841.461 grad(E)=14.394 E(BOND)=694.166 E(ANGL)=518.821 | | E(DIHE)=849.105 E(IMPR)=89.071 E(VDW )=719.703 E(ELEC)=-18219.652 | | E(HARM)=481.890 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=21.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.348 E(kin)=62.143 temperature=3.854 | | Etotal =59.364 grad(E)=0.715 E(BOND)=55.224 E(ANGL)=23.530 | | E(DIHE)=1.746 E(IMPR)=2.627 E(VDW )=23.890 E(ELEC)=38.437 | | E(HARM)=4.869 E(CDIH)=0.970 E(NCS )=0.000 E(NOE )=1.192 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13243.044 E(kin)=1564.826 temperature=97.037 | | Etotal =-14807.870 grad(E)=14.322 E(BOND)=703.876 E(ANGL)=522.919 | | E(DIHE)=846.761 E(IMPR)=87.393 E(VDW )=734.416 E(ELEC)=-18200.394 | | E(HARM)=474.013 E(CDIH)=3.977 E(NCS )=0.000 E(NOE )=19.168 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=306.609 E(kin)=159.522 temperature=9.892 | | Etotal =230.973 grad(E)=1.576 E(BOND)=77.323 E(ANGL)=60.230 | | E(DIHE)=2.480 E(IMPR)=6.074 E(VDW )=34.943 E(ELEC)=83.941 | | E(HARM)=106.997 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=2.030 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56009 0.09570 -17.86533 velocity [A/ps] : 0.04746 -0.01313 0.01225 ang. mom. [amu A/ps] : 17341.89042 76686.57294-188924.57280 kin. ener. [Kcal/mol] : 0.83246 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: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2129 atoms have been selected out of 5410 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56009 0.09570 -17.86533 velocity [A/ps] : 0.04818 -0.00421 -0.00277 ang. mom. [amu A/ps] : 17284.96003 20763.86766-113970.82914 kin. ener. [Kcal/mol] : 0.75859 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56009 0.09570 -17.86533 velocity [A/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)=-12011.656 E(kin)=3268.301 temperature=202.672 | | Etotal =-15279.957 grad(E)=14.463 E(BOND)=719.651 E(ANGL)=523.362 | | E(DIHE)=846.535 E(IMPR)=83.442 E(VDW )=750.395 E(ELEC)=-18228.383 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=20.426 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 523411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9880.824 E(kin)=3062.692 temperature=189.922 | | Etotal =-12943.517 grad(E)=23.763 E(BOND)=1345.987 E(ANGL)=956.185 | | E(DIHE)=848.372 E(IMPR)=110.897 E(VDW )=659.912 E(ELEC)=-17851.830 | | E(HARM)=954.385 E(CDIH)=8.249 E(NCS )=0.000 E(NOE )=24.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10714.672 E(kin)=2877.544 temperature=178.441 | | Etotal =-13592.216 grad(E)=21.578 E(BOND)=1158.113 E(ANGL)=862.067 | | E(DIHE)=845.383 E(IMPR)=96.831 E(VDW )=749.597 E(ELEC)=-18080.446 | | E(HARM)=744.570 E(CDIH)=6.783 E(NCS )=0.000 E(NOE )=24.886 | | 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)=691.445 E(kin)=206.138 temperature=12.783 | | Etotal =576.146 grad(E)=1.909 E(BOND)=117.667 E(ANGL)=107.298 | | E(DIHE)=1.920 E(IMPR)=9.026 E(VDW )=55.408 E(ELEC)=129.213 | | E(HARM)=322.789 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=1.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10062.162 E(kin)=3243.127 temperature=201.111 | | Etotal =-13305.289 grad(E)=23.786 E(BOND)=1248.160 E(ANGL)=1007.066 | | E(DIHE)=847.410 E(IMPR)=104.316 E(VDW )=840.692 E(ELEC)=-18221.411 | | E(HARM)=839.623 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=26.050 | | 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)=-9931.465 E(kin)=3261.477 temperature=202.249 | | Etotal =-13192.942 grad(E)=23.039 E(BOND)=1263.979 E(ANGL)=963.841 | | E(DIHE)=844.292 E(IMPR)=108.135 E(VDW )=748.427 E(ELEC)=-18037.441 | | E(HARM)=884.408 E(CDIH)=6.348 E(NCS )=0.000 E(NOE )=25.068 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.448 E(kin)=108.563 temperature=6.732 | | Etotal =128.659 grad(E)=1.104 E(BOND)=72.774 E(ANGL)=69.911 | | E(DIHE)=1.653 E(IMPR)=1.826 E(VDW )=62.539 E(ELEC)=127.258 | | E(HARM)=25.615 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=2.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10323.069 E(kin)=3069.510 temperature=190.345 | | Etotal =-13392.579 grad(E)=22.308 E(BOND)=1211.046 E(ANGL)=912.954 | | E(DIHE)=844.838 E(IMPR)=102.483 E(VDW )=749.012 E(ELEC)=-18058.944 | | E(HARM)=814.489 E(CDIH)=6.566 E(NCS )=0.000 E(NOE )=24.977 | | 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 100 steps ----------------------- | E(kin)+E(total)=627.781 E(kin)=252.964 temperature=15.687 | | Etotal =462.713 grad(E)=1.722 E(BOND)=111.233 E(ANGL)=103.874 | | E(DIHE)=1.873 E(IMPR)=8.622 E(VDW )=59.084 E(ELEC)=130.029 | | E(HARM)=239.402 E(CDIH)=2.340 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 | ------------------------------------------------------------------------------- NBONDS: found 523891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9982.976 E(kin)=3270.214 temperature=202.791 | | Etotal =-13253.190 grad(E)=22.397 E(BOND)=1248.887 E(ANGL)=918.704 | | E(DIHE)=850.813 E(IMPR)=96.126 E(VDW )=738.313 E(ELEC)=-17980.667 | | E(HARM)=843.305 E(CDIH)=6.715 E(NCS )=0.000 E(NOE )=24.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10034.034 E(kin)=3211.537 temperature=199.152 | | Etotal =-13245.571 grad(E)=22.782 E(BOND)=1256.268 E(ANGL)=940.049 | | E(DIHE)=849.441 E(IMPR)=99.000 E(VDW )=771.195 E(ELEC)=-18054.696 | | E(HARM)=859.030 E(CDIH)=6.655 E(NCS )=0.000 E(NOE )=27.486 | | 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)=35.371 E(kin)=101.479 temperature=6.293 | | Etotal =105.748 grad(E)=1.089 E(BOND)=74.702 E(ANGL)=53.894 | | E(DIHE)=1.926 E(IMPR)=3.408 E(VDW )=32.970 E(ELEC)=66.646 | | E(HARM)=13.486 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=1.312 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10226.724 E(kin)=3116.853 temperature=193.281 | | Etotal =-13343.576 grad(E)=22.466 E(BOND)=1226.120 E(ANGL)=921.986 | | E(DIHE)=846.372 E(IMPR)=101.322 E(VDW )=756.406 E(ELEC)=-18057.528 | | E(HARM)=829.336 E(CDIH)=6.595 E(NCS )=0.000 E(NOE )=25.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=530.774 E(kin)=224.890 temperature=13.946 | | Etotal =388.929 grad(E)=1.556 E(BOND)=102.777 E(ANGL)=91.238 | | E(DIHE)=2.878 E(IMPR)=7.492 E(VDW )=52.906 E(ELEC)=112.944 | | E(HARM)=196.749 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=2.161 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 523452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10072.903 E(kin)=3276.638 temperature=203.189 | | Etotal =-13349.540 grad(E)=22.156 E(BOND)=1219.182 E(ANGL)=877.235 | | E(DIHE)=858.776 E(IMPR)=90.011 E(VDW )=788.874 E(ELEC)=-18032.361 | | E(HARM)=805.670 E(CDIH)=9.368 E(NCS )=0.000 E(NOE )=33.705 | | 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)=-10017.779 E(kin)=3241.725 temperature=201.024 | | Etotal =-13259.504 grad(E)=22.816 E(BOND)=1247.312 E(ANGL)=939.538 | | E(DIHE)=853.663 E(IMPR)=96.992 E(VDW )=749.970 E(ELEC)=-18022.840 | | E(HARM)=843.728 E(CDIH)=6.603 E(NCS )=0.000 E(NOE )=25.530 | | 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)=21.733 E(kin)=73.578 temperature=4.563 | | Etotal =75.271 grad(E)=0.685 E(BOND)=64.634 E(ANGL)=41.218 | | E(DIHE)=4.315 E(IMPR)=3.043 E(VDW )=17.135 E(ELEC)=46.858 | | E(HARM)=16.421 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=3.805 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10174.488 E(kin)=3148.071 temperature=195.216 | | Etotal =-13322.558 grad(E)=22.554 E(BOND)=1231.418 E(ANGL)=926.374 | | E(DIHE)=848.195 E(IMPR)=100.239 E(VDW )=754.797 E(ELEC)=-18048.856 | | E(HARM)=832.934 E(CDIH)=6.597 E(NCS )=0.000 E(NOE )=25.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=468.610 E(kin)=205.448 temperature=12.740 | | Etotal =340.868 grad(E)=1.399 E(BOND)=95.136 E(ANGL)=82.011 | | E(DIHE)=4.565 E(IMPR)=6.923 E(VDW )=46.695 E(ELEC)=101.694 | | E(HARM)=170.701 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=2.671 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56013 0.09062 -17.86616 velocity [A/ps] : 0.00622 0.00498 -0.00380 ang. mom. [amu A/ps] : 141374.15892 69416.87471 140858.72436 kin. ener. [Kcal/mol] : 0.02518 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: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2129 atoms have been selected out of 5410 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56013 0.09062 -17.86616 velocity [A/ps] : 0.00633 -0.01820 0.02692 ang. mom. [amu A/ps] : -77833.14541 12295.00910 38796.82505 kin. ener. [Kcal/mol] : 0.35431 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56013 0.09062 -17.86616 velocity [A/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)=-9275.043 E(kin)=4880.168 temperature=302.626 | | Etotal =-14155.210 grad(E)=21.726 E(BOND)=1219.182 E(ANGL)=877.235 | | E(DIHE)=858.776 E(IMPR)=90.011 E(VDW )=788.874 E(ELEC)=-18032.361 | | E(HARM)=0.000 E(CDIH)=9.368 E(NCS )=0.000 E(NOE )=33.705 | | 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 523886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6621.686 E(kin)=4669.434 temperature=289.558 | | Etotal =-11291.120 grad(E)=29.534 E(BOND)=1922.596 E(ANGL)=1361.527 | | E(DIHE)=845.884 E(IMPR)=117.910 E(VDW )=699.229 E(ELEC)=-17597.930 | | E(HARM)=1326.862 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=28.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7701.711 E(kin)=4404.415 temperature=273.124 | | Etotal =-12106.126 grad(E)=27.497 E(BOND)=1685.461 E(ANGL)=1234.220 | | E(DIHE)=848.147 E(IMPR)=106.661 E(VDW )=776.202 E(ELEC)=-17839.427 | | E(HARM)=1045.519 E(CDIH)=8.571 E(NCS )=0.000 E(NOE )=28.522 | | 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)=874.983 E(kin)=247.071 temperature=15.321 | | Etotal =753.270 grad(E)=1.877 E(BOND)=144.407 E(ANGL)=120.353 | | E(DIHE)=4.817 E(IMPR)=8.737 E(VDW )=65.241 E(ELEC)=176.289 | | E(HARM)=442.260 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=3.858 | | 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 524364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6775.929 E(kin)=4817.033 temperature=298.711 | | Etotal =-11592.962 grad(E)=29.585 E(BOND)=1810.531 E(ANGL)=1429.134 | | E(DIHE)=854.010 E(IMPR)=115.251 E(VDW )=870.230 E(ELEC)=-17924.048 | | E(HARM)=1207.057 E(CDIH)=9.242 E(NCS )=0.000 E(NOE )=35.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6656.113 E(kin)=4867.945 temperature=301.868 | | Etotal =-11524.058 grad(E)=29.138 E(BOND)=1841.298 E(ANGL)=1359.242 | | E(DIHE)=845.818 E(IMPR)=115.878 E(VDW )=758.616 E(ELEC)=-17734.804 | | E(HARM)=1249.034 E(CDIH)=9.804 E(NCS )=0.000 E(NOE )=31.056 | | 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)=56.269 E(kin)=111.484 temperature=6.913 | | Etotal =129.371 grad(E)=0.943 E(BOND)=88.582 E(ANGL)=78.442 | | E(DIHE)=5.258 E(IMPR)=2.919 E(VDW )=45.493 E(ELEC)=103.777 | | E(HARM)=27.509 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=1.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7178.912 E(kin)=4636.180 temperature=287.496 | | Etotal =-11815.092 grad(E)=28.317 E(BOND)=1763.379 E(ANGL)=1296.731 | | E(DIHE)=846.983 E(IMPR)=111.269 E(VDW )=767.409 E(ELEC)=-17787.115 | | E(HARM)=1147.276 E(CDIH)=9.188 E(NCS )=0.000 E(NOE )=29.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=810.986 E(kin)=300.751 temperature=18.650 | | Etotal =613.821 grad(E)=1.697 E(BOND)=142.903 E(ANGL)=119.276 | | E(DIHE)=5.175 E(IMPR)=7.979 E(VDW )=56.924 E(ELEC)=153.819 | | E(HARM)=329.439 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=3.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6678.079 E(kin)=4883.203 temperature=302.814 | | Etotal =-11561.281 grad(E)=28.781 E(BOND)=1784.698 E(ANGL)=1329.926 | | E(DIHE)=867.660 E(IMPR)=120.952 E(VDW )=746.173 E(ELEC)=-17686.195 | | E(HARM)=1224.276 E(CDIH)=16.422 E(NCS )=0.000 E(NOE )=34.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6743.942 E(kin)=4821.851 temperature=299.010 | | Etotal =-11565.793 grad(E)=28.977 E(BOND)=1823.580 E(ANGL)=1352.930 | | E(DIHE)=859.307 E(IMPR)=113.652 E(VDW )=798.074 E(ELEC)=-17742.563 | | E(HARM)=1186.041 E(CDIH)=10.229 E(NCS )=0.000 E(NOE )=32.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.448 E(kin)=86.204 temperature=5.346 | | Etotal =98.465 grad(E)=0.706 E(BOND)=73.219 E(ANGL)=58.622 | | E(DIHE)=5.988 E(IMPR)=3.635 E(VDW )=58.992 E(ELEC)=96.366 | | E(HARM)=28.831 E(CDIH)=2.541 E(NCS )=0.000 E(NOE )=1.534 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7033.922 E(kin)=4698.070 temperature=291.334 | | Etotal =-11731.992 grad(E)=28.537 E(BOND)=1783.446 E(ANGL)=1315.464 | | E(DIHE)=851.091 E(IMPR)=112.064 E(VDW )=777.631 E(ELEC)=-17772.265 | | E(HARM)=1160.198 E(CDIH)=9.535 E(NCS )=0.000 E(NOE )=30.845 | | 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 150 steps ----------------------- | E(kin)+E(total)=693.753 E(kin)=265.403 temperature=16.458 | | Etotal =517.907 grad(E)=1.477 E(BOND)=127.305 E(ANGL)=106.451 | | E(DIHE)=7.972 E(IMPR)=6.936 E(VDW )=59.407 E(ELEC)=138.961 | | E(HARM)=270.119 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=3.184 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 524149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6840.138 E(kin)=4961.660 temperature=307.680 | | Etotal =-11801.797 grad(E)=27.890 E(BOND)=1730.066 E(ANGL)=1260.813 | | E(DIHE)=865.672 E(IMPR)=110.378 E(VDW )=803.712 E(ELEC)=-17756.509 | | E(HARM)=1139.644 E(CDIH)=11.256 E(NCS )=0.000 E(NOE )=33.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6738.021 E(kin)=4866.562 temperature=301.783 | | Etotal =-11604.582 grad(E)=28.952 E(BOND)=1812.817 E(ANGL)=1353.481 | | E(DIHE)=869.725 E(IMPR)=120.617 E(VDW )=757.195 E(ELEC)=-17744.822 | | E(HARM)=1185.552 E(CDIH)=10.380 E(NCS )=0.000 E(NOE )=30.474 | | 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)=48.236 E(kin)=72.074 temperature=4.469 | | Etotal =92.939 grad(E)=0.653 E(BOND)=73.485 E(ANGL)=47.488 | | E(DIHE)=1.841 E(IMPR)=4.517 E(VDW )=22.970 E(ELEC)=48.682 | | E(HARM)=36.777 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=3.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6959.947 E(kin)=4740.193 temperature=293.946 | | Etotal =-11700.140 grad(E)=28.641 E(BOND)=1790.789 E(ANGL)=1324.968 | | E(DIHE)=855.749 E(IMPR)=114.202 E(VDW )=772.522 E(ELEC)=-17765.404 | | E(HARM)=1166.536 E(CDIH)=9.746 E(NCS )=0.000 E(NOE )=30.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=614.791 E(kin)=243.825 temperature=15.120 | | Etotal =454.284 grad(E)=1.333 E(BOND)=116.905 E(ANGL)=96.611 | | E(DIHE)=10.659 E(IMPR)=7.409 E(VDW )=53.452 E(ELEC)=123.354 | | E(HARM)=234.908 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=3.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.55948 0.09763 -17.86638 velocity [A/ps] : -0.00194 0.00012 -0.00647 ang. mom. [amu A/ps] : -35495.07245-139534.18282 94815.88588 kin. ener. [Kcal/mol] : 0.01475 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: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2129 atoms have been selected out of 5410 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.55948 0.09763 -17.86638 velocity [A/ps] : 0.01588 0.03122 -0.04237 ang. mom. [amu A/ps] : 13807.20864 120773.13351 171873.09851 kin. ener. [Kcal/mol] : 0.97686 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.55948 0.09763 -17.86638 velocity [A/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)=-6584.250 E(kin)=6357.191 temperature=394.219 | | Etotal =-12941.441 grad(E)=27.409 E(BOND)=1730.066 E(ANGL)=1260.813 | | E(DIHE)=865.672 E(IMPR)=110.378 E(VDW )=803.712 E(ELEC)=-17756.509 | | E(HARM)=0.000 E(CDIH)=11.256 E(NCS )=0.000 E(NOE )=33.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3297.658 E(kin)=6205.224 temperature=384.795 | | Etotal =-9502.882 grad(E)=35.004 E(BOND)=2462.715 E(ANGL)=1771.029 | | E(DIHE)=861.023 E(IMPR)=132.649 E(VDW )=710.473 E(ELEC)=-17267.831 | | E(HARM)=1773.947 E(CDIH)=14.316 E(NCS )=0.000 E(NOE )=38.796 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4672.737 E(kin)=5911.518 temperature=366.582 | | Etotal =-10584.256 grad(E)=32.453 E(BOND)=2227.813 E(ANGL)=1636.093 | | E(DIHE)=859.867 E(IMPR)=120.858 E(VDW )=778.881 E(ELEC)=-17575.574 | | E(HARM)=1318.847 E(CDIH)=11.428 E(NCS )=0.000 E(NOE )=37.532 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1070.238 E(kin)=252.863 temperature=15.680 | | Etotal =930.038 grad(E)=1.672 E(BOND)=178.162 E(ANGL)=133.295 | | E(DIHE)=2.816 E(IMPR)=8.920 E(VDW )=80.642 E(ELEC)=173.995 | | E(HARM)=571.549 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=3.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3491.196 E(kin)=6459.921 temperature=400.589 | | Etotal =-9951.116 grad(E)=34.575 E(BOND)=2462.778 E(ANGL)=1745.940 | | E(DIHE)=865.460 E(IMPR)=124.886 E(VDW )=810.728 E(ELEC)=-17558.016 | | E(HARM)=1540.642 E(CDIH)=20.691 E(NCS )=0.000 E(NOE )=35.774 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3332.484 E(kin)=6489.045 temperature=402.395 | | Etotal =-9821.529 grad(E)=34.321 E(BOND)=2452.455 E(ANGL)=1760.027 | | E(DIHE)=864.812 E(IMPR)=130.115 E(VDW )=737.326 E(ELEC)=-17362.000 | | E(HARM)=1546.377 E(CDIH)=13.409 E(NCS )=0.000 E(NOE )=35.950 | | 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)=105.819 E(kin)=88.033 temperature=5.459 | | Etotal =146.386 grad(E)=0.503 E(BOND)=85.286 E(ANGL)=54.305 | | E(DIHE)=3.662 E(IMPR)=4.220 E(VDW )=35.593 E(ELEC)=98.683 | | E(HARM)=84.735 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=3.533 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4002.610 E(kin)=6200.282 temperature=384.488 | | Etotal =-10202.892 grad(E)=33.387 E(BOND)=2340.134 E(ANGL)=1698.060 | | E(DIHE)=862.340 E(IMPR)=125.486 E(VDW )=758.103 E(ELEC)=-17468.787 | | E(HARM)=1432.612 E(CDIH)=12.418 E(NCS )=0.000 E(NOE )=36.741 | | 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 100 steps ----------------------- | E(kin)+E(total)=1013.594 E(kin)=345.295 temperature=21.412 | | Etotal =767.228 grad(E)=1.548 E(BOND)=179.231 E(ANGL)=119.156 | | E(DIHE)=4.097 E(IMPR)=8.373 E(VDW )=65.702 E(ELEC)=177.228 | | E(HARM)=424.107 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=3.718 | | 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 524418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3402.859 E(kin)=6394.023 temperature=396.503 | | Etotal =-9796.882 grad(E)=34.432 E(BOND)=2432.246 E(ANGL)=1771.187 | | E(DIHE)=883.570 E(IMPR)=122.572 E(VDW )=721.755 E(ELEC)=-17304.278 | | E(HARM)=1527.999 E(CDIH)=10.993 E(NCS )=0.000 E(NOE )=37.076 | | 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)=-3474.196 E(kin)=6432.972 temperature=398.918 | | Etotal =-9907.168 grad(E)=34.103 E(BOND)=2432.399 E(ANGL)=1747.632 | | E(DIHE)=871.953 E(IMPR)=125.131 E(VDW )=765.666 E(ELEC)=-17427.582 | | E(HARM)=1527.870 E(CDIH)=11.500 E(NCS )=0.000 E(NOE )=38.264 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.871 E(kin)=68.909 temperature=4.273 | | Etotal =82.754 grad(E)=0.507 E(BOND)=62.692 E(ANGL)=54.219 | | E(DIHE)=4.943 E(IMPR)=3.760 E(VDW )=28.175 E(ELEC)=86.186 | | E(HARM)=18.376 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=5.183 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3826.472 E(kin)=6277.845 temperature=389.298 | | Etotal =-10104.317 grad(E)=33.626 E(BOND)=2370.889 E(ANGL)=1714.584 | | E(DIHE)=865.544 E(IMPR)=125.368 E(VDW )=760.624 E(ELEC)=-17455.052 | | E(HARM)=1464.365 E(CDIH)=12.112 E(NCS )=0.000 E(NOE )=37.249 | | 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 150 steps ----------------------- | E(kin)+E(total)=864.548 E(kin)=305.124 temperature=18.921 | | Etotal =643.539 grad(E)=1.341 E(BOND)=156.900 E(ANGL)=104.840 | | E(DIHE)=6.314 E(IMPR)=7.175 E(VDW )=56.171 E(ELEC)=154.250 | | E(HARM)=349.342 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=4.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3473.649 E(kin)=6591.947 temperature=408.776 | | Etotal =-10065.596 grad(E)=33.218 E(BOND)=2354.992 E(ANGL)=1632.827 | | E(DIHE)=874.176 E(IMPR)=127.536 E(VDW )=787.893 E(ELEC)=-17395.102 | | E(HARM)=1486.957 E(CDIH)=14.333 E(NCS )=0.000 E(NOE )=50.792 | | 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)=-3397.592 E(kin)=6466.388 temperature=400.990 | | Etotal =-9863.979 grad(E)=34.107 E(BOND)=2418.272 E(ANGL)=1731.150 | | E(DIHE)=874.811 E(IMPR)=124.733 E(VDW )=726.027 E(ELEC)=-17349.339 | | E(HARM)=1555.499 E(CDIH)=12.867 E(NCS )=0.000 E(NOE )=42.001 | | 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)=27.816 E(kin)=66.168 temperature=4.103 | | Etotal =78.360 grad(E)=0.493 E(BOND)=71.531 E(ANGL)=58.187 | | E(DIHE)=7.435 E(IMPR)=3.989 E(VDW )=19.906 E(ELEC)=64.349 | | E(HARM)=42.245 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=8.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3719.252 E(kin)=6324.981 temperature=392.221 | | Etotal =-10044.233 grad(E)=33.746 E(BOND)=2382.735 E(ANGL)=1718.726 | | E(DIHE)=867.861 E(IMPR)=125.209 E(VDW )=751.975 E(ELEC)=-17428.624 | | E(HARM)=1487.148 E(CDIH)=12.301 E(NCS )=0.000 E(NOE )=38.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=771.534 E(kin)=278.542 temperature=17.273 | | Etotal =568.306 grad(E)=1.205 E(BOND)=141.998 E(ANGL)=95.611 | | E(DIHE)=7.734 E(IMPR)=6.532 E(VDW )=51.864 E(ELEC)=144.829 | | E(HARM)=305.833 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=5.887 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56774 0.09481 -17.86293 velocity [A/ps] : -0.03271 0.02454 -0.00748 ang. mom. [amu A/ps] :-169541.58619 -64739.16999 -26847.19635 kin. ener. [Kcal/mol] : 0.55856 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: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2129 atoms have been selected out of 5410 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56774 0.09481 -17.86293 velocity [A/ps] : 0.00003 -0.04759 0.00132 ang. mom. [amu A/ps] : -11261.15497 -35915.56895 -82806.22482 kin. ener. [Kcal/mol] : 0.73266 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56774 0.09481 -17.86293 velocity [A/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)=-3438.841 E(kin)=8113.712 temperature=503.143 | | Etotal =-11552.553 grad(E)=32.697 E(BOND)=2354.992 E(ANGL)=1632.827 | | E(DIHE)=874.176 E(IMPR)=127.536 E(VDW )=787.893 E(ELEC)=-17395.102 | | E(HARM)=0.000 E(CDIH)=14.333 E(NCS )=0.000 E(NOE )=50.792 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 524442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=106.715 E(kin)=7877.214 temperature=488.477 | | Etotal =-7770.499 grad(E)=39.368 E(BOND)=3103.301 E(ANGL)=2153.362 | | E(DIHE)=875.947 E(IMPR)=160.287 E(VDW )=632.762 E(ELEC)=-16927.183 | | E(HARM)=2149.422 E(CDIH)=20.874 E(NCS )=0.000 E(NOE )=60.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1497.499 E(kin)=7479.461 temperature=463.812 | | Etotal =-8976.960 grad(E)=37.106 E(BOND)=2765.519 E(ANGL)=2017.710 | | E(DIHE)=872.701 E(IMPR)=137.831 E(VDW )=743.828 E(ELEC)=-17206.027 | | E(HARM)=1627.418 E(CDIH)=17.409 E(NCS )=0.000 E(NOE )=46.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1211.489 E(kin)=277.552 temperature=17.211 | | Etotal =1125.834 grad(E)=1.632 E(BOND)=189.871 E(ANGL)=140.697 | | E(DIHE)=6.428 E(IMPR)=9.490 E(VDW )=64.890 E(ELEC)=186.090 | | E(HARM)=737.236 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=7.488 | | 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 525217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-0.601 E(kin)=7974.590 temperature=494.516 | | Etotal =-7975.191 grad(E)=39.623 E(BOND)=3036.056 E(ANGL)=2293.364 | | E(DIHE)=863.794 E(IMPR)=143.627 E(VDW )=776.355 E(ELEC)=-17005.630 | | E(HARM)=1867.179 E(CDIH)=17.111 E(NCS )=0.000 E(NOE )=32.954 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=77.081 E(kin)=8083.955 temperature=501.298 | | Etotal =-8006.874 grad(E)=39.021 E(BOND)=3014.425 E(ANGL)=2193.334 | | E(DIHE)=869.748 E(IMPR)=156.405 E(VDW )=662.951 E(ELEC)=-16850.224 | | E(HARM)=1884.994 E(CDIH)=17.169 E(NCS )=0.000 E(NOE )=44.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.307 E(kin)=81.345 temperature=5.044 | | Etotal =105.551 grad(E)=0.451 E(BOND)=104.707 E(ANGL)=65.062 | | E(DIHE)=3.003 E(IMPR)=7.886 E(VDW )=54.121 E(ELEC)=87.916 | | E(HARM)=99.331 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=7.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-710.209 E(kin)=7781.708 temperature=482.555 | | Etotal =-8491.917 grad(E)=38.063 E(BOND)=2889.972 E(ANGL)=2105.522 | | E(DIHE)=871.224 E(IMPR)=147.118 E(VDW )=703.389 E(ELEC)=-17028.126 | | E(HARM)=1756.206 E(CDIH)=17.289 E(NCS )=0.000 E(NOE )=45.488 | | 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 100 steps ----------------------- | E(kin)+E(total)=1164.569 E(kin)=364.937 temperature=22.630 | | Etotal =935.194 grad(E)=1.533 E(BOND)=197.474 E(ANGL)=140.447 | | E(DIHE)=5.230 E(IMPR)=12.742 E(VDW )=72.147 E(ELEC)=229.844 | | E(HARM)=541.552 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=7.474 | | 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 525360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=14.199 E(kin)=8011.093 temperature=496.779 | | Etotal =-7996.894 grad(E)=39.129 E(BOND)=2906.701 E(ANGL)=2270.461 | | E(DIHE)=867.189 E(IMPR)=158.543 E(VDW )=689.975 E(ELEC)=-16785.039 | | E(HARM)=1840.296 E(CDIH)=17.656 E(NCS )=0.000 E(NOE )=37.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-58.326 E(kin)=8060.028 temperature=499.814 | | Etotal =-8118.354 grad(E)=38.876 E(BOND)=2962.583 E(ANGL)=2176.491 | | E(DIHE)=863.344 E(IMPR)=142.655 E(VDW )=738.912 E(ELEC)=-16894.336 | | E(HARM)=1833.549 E(CDIH)=17.878 E(NCS )=0.000 E(NOE )=40.570 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.858 E(kin)=91.955 temperature=5.702 | | Etotal =101.210 grad(E)=0.564 E(BOND)=82.286 E(ANGL)=68.025 | | E(DIHE)=3.030 E(IMPR)=8.406 E(VDW )=47.006 E(ELEC)=76.096 | | E(HARM)=14.027 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=4.077 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-492.915 E(kin)=7874.481 temperature=488.308 | | Etotal =-8367.396 grad(E)=38.334 E(BOND)=2914.176 E(ANGL)=2129.178 | | E(DIHE)=868.598 E(IMPR)=145.630 E(VDW )=715.230 E(ELEC)=-16983.529 | | E(HARM)=1781.987 E(CDIH)=17.485 E(NCS )=0.000 E(NOE )=43.849 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=999.611 E(kin)=329.877 temperature=20.456 | | Etotal =785.802 grad(E)=1.349 E(BOND)=171.540 E(ANGL)=125.745 | | E(DIHE)=5.924 E(IMPR)=11.672 E(VDW )=66.986 E(ELEC)=202.798 | | E(HARM)=443.750 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=6.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-134.902 E(kin)=8298.647 temperature=514.611 | | Etotal =-8433.549 grad(E)=38.022 E(BOND)=2858.487 E(ANGL)=2142.102 | | E(DIHE)=878.394 E(IMPR)=142.698 E(VDW )=754.169 E(ELEC)=-17030.338 | | E(HARM)=1763.956 E(CDIH)=11.415 E(NCS )=0.000 E(NOE )=45.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-66.127 E(kin)=8094.897 temperature=501.976 | | Etotal =-8161.024 grad(E)=38.806 E(BOND)=2961.120 E(ANGL)=2201.863 | | E(DIHE)=874.710 E(IMPR)=147.561 E(VDW )=726.520 E(ELEC)=-16970.777 | | E(HARM)=1834.534 E(CDIH)=18.054 E(NCS )=0.000 E(NOE )=45.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.750 E(kin)=68.042 temperature=4.219 | | Etotal =84.570 grad(E)=0.401 E(BOND)=88.404 E(ANGL)=50.191 | | E(DIHE)=2.889 E(IMPR)=4.152 E(VDW )=17.227 E(ELEC)=82.599 | | E(HARM)=24.577 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=6.314 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-386.218 E(kin)=7929.585 temperature=491.725 | | Etotal =-8315.803 grad(E)=38.452 E(BOND)=2925.912 E(ANGL)=2147.349 | | E(DIHE)=870.126 E(IMPR)=146.113 E(VDW )=718.053 E(ELEC)=-16980.341 | | E(HARM)=1795.124 E(CDIH)=17.628 E(NCS )=0.000 E(NOE )=44.234 | | 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 200 steps ----------------------- | E(kin)+E(total)=885.618 E(kin)=303.118 temperature=18.797 | | Etotal =687.668 grad(E)=1.203 E(BOND)=156.322 E(ANGL)=116.100 | | E(DIHE)=5.951 E(IMPR)=10.353 E(VDW )=58.851 E(ELEC)=180.503 | | E(HARM)=385.168 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=6.821 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/ps] : -0.00328 0.00923 0.04449 ang. mom. [amu A/ps] :-205029.96444 61962.16510 47031.29580 kin. ener. [Kcal/mol] : 0.67084 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: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5410 SELRPN: 0 atoms have been selected out of 5410 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/ps] : 0.01076 -0.01066 -0.01933 ang. mom. [amu A/ps] : -58631.86423 13104.18413-292686.26678 kin. ener. [Kcal/mol] : 0.19493 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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 14498 exclusions, 5050 interactions(1-4) and 9448 GB exclusions NBONDS: found 524315 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)=-345.675 E(kin)=8095.042 temperature=501.985 | | Etotal =-8440.717 grad(E)=37.612 E(BOND)=2858.487 E(ANGL)=2142.102 | | E(DIHE)=2635.183 E(IMPR)=142.698 E(VDW )=754.169 E(ELEC)=-17030.338 | | E(HARM)=0.000 E(CDIH)=11.415 E(NCS )=0.000 E(NOE )=45.568 | | 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 524382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-299.833 E(kin)=8174.657 temperature=506.922 | | Etotal =-8474.491 grad(E)=37.160 E(BOND)=2722.723 E(ANGL)=2346.878 | | E(DIHE)=2213.173 E(IMPR)=168.070 E(VDW )=448.653 E(ELEC)=-16462.096 | | E(HARM)=0.000 E(CDIH)=23.004 E(NCS )=0.000 E(NOE )=65.105 | | 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)=-191.240 E(kin)=8059.045 temperature=499.753 | | Etotal =-8250.285 grad(E)=37.504 E(BOND)=2836.859 E(ANGL)=2285.073 | | E(DIHE)=2394.841 E(IMPR)=158.639 E(VDW )=725.683 E(ELEC)=-16727.709 | | E(HARM)=0.000 E(CDIH)=19.417 E(NCS )=0.000 E(NOE )=56.911 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.111 E(kin)=109.267 temperature=6.776 | | Etotal =152.704 grad(E)=0.286 E(BOND)=62.108 E(ANGL)=75.305 | | E(DIHE)=114.338 E(IMPR)=5.046 E(VDW )=126.931 E(ELEC)=176.033 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=5.415 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 525218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-667.850 E(kin)=8081.360 temperature=501.137 | | Etotal =-8749.209 grad(E)=37.352 E(BOND)=2757.146 E(ANGL)=2402.921 | | E(DIHE)=2024.838 E(IMPR)=177.575 E(VDW )=422.479 E(ELEC)=-16635.372 | | E(HARM)=0.000 E(CDIH)=27.207 E(NCS )=0.000 E(NOE )=73.997 | | 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)=-508.332 E(kin)=8107.405 temperature=502.752 | | Etotal =-8615.736 grad(E)=37.137 E(BOND)=2772.939 E(ANGL)=2336.026 | | E(DIHE)=2087.027 E(IMPR)=179.058 E(VDW )=406.949 E(ELEC)=-16487.201 | | E(HARM)=0.000 E(CDIH)=20.930 E(NCS )=0.000 E(NOE )=68.537 | | 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)=112.043 E(kin)=39.463 temperature=2.447 | | Etotal =113.491 grad(E)=0.273 E(BOND)=50.976 E(ANGL)=36.066 | | E(DIHE)=50.718 E(IMPR)=3.373 E(VDW )=24.872 E(ELEC)=79.075 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=9.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-349.786 E(kin)=8083.225 temperature=501.252 | | Etotal =-8433.011 grad(E)=37.320 E(BOND)=2804.899 E(ANGL)=2310.549 | | E(DIHE)=2240.934 E(IMPR)=168.849 E(VDW )=566.316 E(ELEC)=-16607.455 | | E(HARM)=0.000 E(CDIH)=20.174 E(NCS )=0.000 E(NOE )=62.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.407 E(kin)=85.633 temperature=5.310 | | Etotal =226.910 grad(E)=0.335 E(BOND)=65.188 E(ANGL)=64.303 | | E(DIHE)=177.511 E(IMPR)=11.075 E(VDW )=183.747 E(ELEC)=181.883 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=9.830 | | 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 528801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1019.410 E(kin)=8084.641 temperature=501.340 | | Etotal =-9104.051 grad(E)=36.657 E(BOND)=2684.404 E(ANGL)=2419.237 | | E(DIHE)=1990.802 E(IMPR)=196.469 E(VDW )=472.954 E(ELEC)=-16944.687 | | E(HARM)=0.000 E(CDIH)=11.986 E(NCS )=0.000 E(NOE )=64.784 | | 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)=-914.226 E(kin)=8105.305 temperature=502.622 | | Etotal =-9019.531 grad(E)=36.589 E(BOND)=2704.218 E(ANGL)=2362.230 | | E(DIHE)=2018.839 E(IMPR)=191.065 E(VDW )=435.463 E(ELEC)=-16823.129 | | E(HARM)=0.000 E(CDIH)=20.554 E(NCS )=0.000 E(NOE )=71.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.221 E(kin)=49.213 temperature=3.052 | | Etotal =95.856 grad(E)=0.299 E(BOND)=42.312 E(ANGL)=43.264 | | E(DIHE)=22.603 E(IMPR)=7.036 E(VDW )=27.351 E(ELEC)=104.940 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=4.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-537.933 E(kin)=8090.585 temperature=501.709 | | Etotal =-8628.517 grad(E)=37.076 E(BOND)=2771.338 E(ANGL)=2327.776 | | E(DIHE)=2166.903 E(IMPR)=176.254 E(VDW )=522.698 E(ELEC)=-16679.346 | | E(HARM)=0.000 E(CDIH)=20.301 E(NCS )=0.000 E(NOE )=65.559 | | 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 150 steps ----------------------- | E(kin)+E(total)=318.065 E(kin)=76.186 temperature=4.724 | | Etotal =337.393 grad(E)=0.473 E(BOND)=75.381 E(ANGL)=63.040 | | E(DIHE)=179.272 E(IMPR)=14.421 E(VDW )=162.982 E(ELEC)=189.899 | | E(HARM)=0.000 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=9.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 534523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1314.922 E(kin)=8104.437 temperature=502.568 | | Etotal =-9419.358 grad(E)=36.087 E(BOND)=2656.640 E(ANGL)=2408.173 | | E(DIHE)=1969.697 E(IMPR)=208.709 E(VDW )=623.707 E(ELEC)=-17394.551 | | E(HARM)=0.000 E(CDIH)=15.703 E(NCS )=0.000 E(NOE )=92.565 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1158.066 E(kin)=8099.196 temperature=502.243 | | Etotal =-9257.262 grad(E)=36.347 E(BOND)=2671.336 E(ANGL)=2422.278 | | E(DIHE)=1972.763 E(IMPR)=202.361 E(VDW )=546.503 E(ELEC)=-17172.481 | | E(HARM)=0.000 E(CDIH)=20.631 E(NCS )=0.000 E(NOE )=79.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.144 E(kin)=47.838 temperature=2.966 | | Etotal =95.068 grad(E)=0.317 E(BOND)=41.760 E(ANGL)=47.719 | | E(DIHE)=16.300 E(IMPR)=7.527 E(VDW )=62.792 E(ELEC)=136.855 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=7.976 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-692.966 E(kin)=8092.738 temperature=501.842 | | Etotal =-8785.704 grad(E)=36.894 E(BOND)=2746.338 E(ANGL)=2351.402 | | E(DIHE)=2118.368 E(IMPR)=182.781 E(VDW )=528.649 E(ELEC)=-16802.630 | | E(HARM)=0.000 E(CDIH)=20.383 E(NCS )=0.000 E(NOE )=69.006 | | 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 200 steps ----------------------- | E(kin)+E(total)=386.561 E(kin)=70.280 temperature=4.358 | | Etotal =402.191 grad(E)=0.541 E(BOND)=81.073 E(ANGL)=72.279 | | E(DIHE)=176.740 E(IMPR)=17.260 E(VDW )=144.963 E(ELEC)=278.074 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=10.814 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 541352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1538.649 E(kin)=8173.622 temperature=506.858 | | Etotal =-9712.271 grad(E)=35.537 E(BOND)=2568.305 E(ANGL)=2390.955 | | E(DIHE)=1974.297 E(IMPR)=193.989 E(VDW )=582.416 E(ELEC)=-17525.074 | | E(HARM)=0.000 E(CDIH)=19.867 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1399.065 E(kin)=8091.630 temperature=501.774 | | Etotal =-9490.695 grad(E)=36.088 E(BOND)=2641.541 E(ANGL)=2418.591 | | E(DIHE)=1964.761 E(IMPR)=206.171 E(VDW )=636.265 E(ELEC)=-17471.459 | | E(HARM)=0.000 E(CDIH)=23.993 E(NCS )=0.000 E(NOE )=89.443 | | 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)=72.865 E(kin)=53.496 temperature=3.317 | | Etotal =101.984 grad(E)=0.429 E(BOND)=44.623 E(ANGL)=56.367 | | E(DIHE)=9.610 E(IMPR)=5.069 E(VDW )=33.442 E(ELEC)=22.265 | | E(HARM)=0.000 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=7.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-834.186 E(kin)=8092.516 temperature=501.829 | | Etotal =-8926.702 grad(E)=36.733 E(BOND)=2725.378 E(ANGL)=2364.840 | | E(DIHE)=2087.646 E(IMPR)=187.459 E(VDW )=550.172 E(ELEC)=-16936.396 | | E(HARM)=0.000 E(CDIH)=21.105 E(NCS )=0.000 E(NOE )=73.093 | | 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 250 steps ----------------------- | E(kin)+E(total)=447.636 E(kin)=67.260 temperature=4.171 | | Etotal =459.356 grad(E)=0.612 E(BOND)=86.103 E(ANGL)=74.412 | | E(DIHE)=169.657 E(IMPR)=18.194 E(VDW )=137.434 E(ELEC)=365.421 | | E(HARM)=0.000 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=13.081 | | 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 549018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1551.816 E(kin)=8131.412 temperature=504.241 | | Etotal =-9683.228 grad(E)=35.610 E(BOND)=2656.995 E(ANGL)=2312.790 | | E(DIHE)=1942.173 E(IMPR)=194.816 E(VDW )=589.377 E(ELEC)=-17472.387 | | E(HARM)=0.000 E(CDIH)=14.852 E(NCS )=0.000 E(NOE )=78.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1572.469 E(kin)=8063.507 temperature=500.030 | | Etotal =-9635.976 grad(E)=35.892 E(BOND)=2616.809 E(ANGL)=2403.963 | | E(DIHE)=1954.390 E(IMPR)=206.971 E(VDW )=566.616 E(ELEC)=-17491.237 | | E(HARM)=0.000 E(CDIH)=27.190 E(NCS )=0.000 E(NOE )=79.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.163 E(kin)=47.051 temperature=2.918 | | Etotal =57.271 grad(E)=0.331 E(BOND)=44.699 E(ANGL)=42.928 | | E(DIHE)=7.171 E(IMPR)=8.172 E(VDW )=28.476 E(ELEC)=51.628 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=4.131 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-957.233 E(kin)=8087.681 temperature=501.529 | | Etotal =-9044.914 grad(E)=36.593 E(BOND)=2707.284 E(ANGL)=2371.360 | | E(DIHE)=2065.437 E(IMPR)=190.711 E(VDW )=552.913 E(ELEC)=-17028.869 | | E(HARM)=0.000 E(CDIH)=22.119 E(NCS )=0.000 E(NOE )=74.131 | | 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 300 steps ----------------------- | E(kin)+E(total)=492.828 E(kin)=65.237 temperature=4.045 | | Etotal =496.243 grad(E)=0.655 E(BOND)=90.267 E(ANGL)=71.652 | | E(DIHE)=162.669 E(IMPR)=18.435 E(VDW )=126.146 E(ELEC)=393.037 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=12.281 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1707.527 E(kin)=8086.186 temperature=501.436 | | Etotal =-9793.712 grad(E)=35.415 E(BOND)=2586.325 E(ANGL)=2295.294 | | E(DIHE)=1959.088 E(IMPR)=214.384 E(VDW )=608.313 E(ELEC)=-17561.838 | | E(HARM)=0.000 E(CDIH)=21.050 E(NCS )=0.000 E(NOE )=83.672 | | 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)=-1665.602 E(kin)=8080.765 temperature=501.100 | | Etotal =-9746.367 grad(E)=35.782 E(BOND)=2602.836 E(ANGL)=2341.686 | | E(DIHE)=1948.306 E(IMPR)=205.832 E(VDW )=535.885 E(ELEC)=-17479.134 | | E(HARM)=0.000 E(CDIH)=20.985 E(NCS )=0.000 E(NOE )=77.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.611 E(kin)=42.809 temperature=2.655 | | Etotal =55.782 grad(E)=0.299 E(BOND)=39.001 E(ANGL)=60.939 | | E(DIHE)=9.711 E(IMPR)=8.986 E(VDW )=25.649 E(ELEC)=44.483 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=3.758 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1058.429 E(kin)=8086.693 temperature=501.468 | | Etotal =-9145.122 grad(E)=36.477 E(BOND)=2692.363 E(ANGL)=2367.121 | | E(DIHE)=2048.704 E(IMPR)=192.871 E(VDW )=550.480 E(ELEC)=-17093.193 | | E(HARM)=0.000 E(CDIH)=21.957 E(NCS )=0.000 E(NOE )=74.575 | | 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 350 steps ----------------------- | E(kin)+E(total)=519.621 E(kin)=62.574 temperature=3.880 | | Etotal =521.317 grad(E)=0.679 E(BOND)=92.397 E(ANGL)=70.986 | | E(DIHE)=156.123 E(IMPR)=18.189 E(VDW )=117.341 E(ELEC)=396.885 | | E(HARM)=0.000 E(CDIH)=5.641 E(NCS )=0.000 E(NOE )=11.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1782.164 E(kin)=8046.096 temperature=498.950 | | Etotal =-9828.260 grad(E)=35.612 E(BOND)=2546.665 E(ANGL)=2451.332 | | E(DIHE)=1945.195 E(IMPR)=202.861 E(VDW )=554.216 E(ELEC)=-17618.331 | | E(HARM)=0.000 E(CDIH)=16.736 E(NCS )=0.000 E(NOE )=73.066 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1710.061 E(kin)=8072.070 temperature=500.561 | | Etotal =-9782.131 grad(E)=35.741 E(BOND)=2594.540 E(ANGL)=2363.134 | | E(DIHE)=1974.065 E(IMPR)=211.878 E(VDW )=585.191 E(ELEC)=-17608.384 | | E(HARM)=0.000 E(CDIH)=22.667 E(NCS )=0.000 E(NOE )=74.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.567 E(kin)=46.266 temperature=2.869 | | Etotal =66.693 grad(E)=0.267 E(BOND)=37.469 E(ANGL)=39.505 | | E(DIHE)=22.250 E(IMPR)=6.876 E(VDW )=25.229 E(ELEC)=25.080 | | E(HARM)=0.000 E(CDIH)=6.247 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 400 steps ----------------------------- | E(kin)+E(total)=-1139.883 E(kin)=8084.865 temperature=501.354 | | Etotal =-9224.748 grad(E)=36.385 E(BOND)=2680.135 E(ANGL)=2366.623 | | E(DIHE)=2039.374 E(IMPR)=195.247 E(VDW )=554.819 E(ELEC)=-17157.592 | | E(HARM)=0.000 E(CDIH)=22.046 E(NCS )=0.000 E(NOE )=74.600 | | 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 400 steps ----------------------- | E(kin)+E(total)=531.938 E(kin)=60.967 temperature=3.781 | | Etotal =531.732 grad(E)=0.686 E(BOND)=93.232 E(ANGL)=67.867 | | E(DIHE)=148.320 E(IMPR)=18.301 E(VDW )=110.721 E(ELEC)=408.579 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=10.879 | | 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 573888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1909.257 E(kin)=8074.949 temperature=500.739 | | Etotal =-9984.207 grad(E)=35.681 E(BOND)=2568.191 E(ANGL)=2330.130 | | E(DIHE)=1937.498 E(IMPR)=212.852 E(VDW )=542.152 E(ELEC)=-17676.542 | | E(HARM)=0.000 E(CDIH)=29.964 E(NCS )=0.000 E(NOE )=71.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1912.791 E(kin)=8080.320 temperature=501.072 | | Etotal =-9993.111 grad(E)=35.484 E(BOND)=2563.309 E(ANGL)=2346.550 | | E(DIHE)=1943.211 E(IMPR)=211.506 E(VDW )=527.622 E(ELEC)=-17672.566 | | E(HARM)=0.000 E(CDIH)=19.249 E(NCS )=0.000 E(NOE )=68.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.863 E(kin)=52.257 temperature=3.241 | | Etotal =56.688 grad(E)=0.259 E(BOND)=35.576 E(ANGL)=36.121 | | E(DIHE)=8.880 E(IMPR)=3.566 E(VDW )=14.084 E(ELEC)=23.713 | | E(HARM)=0.000 E(CDIH)=6.297 E(NCS )=0.000 E(NOE )=7.010 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1225.761 E(kin)=8084.360 temperature=501.323 | | Etotal =-9310.122 grad(E)=36.285 E(BOND)=2667.154 E(ANGL)=2364.392 | | E(DIHE)=2028.689 E(IMPR)=197.053 E(VDW )=551.797 E(ELEC)=-17214.811 | | E(HARM)=0.000 E(CDIH)=21.735 E(NCS )=0.000 E(NOE )=73.868 | | 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 450 steps ----------------------- | E(kin)+E(total)=557.576 E(kin)=60.079 temperature=3.726 | | Etotal =556.767 grad(E)=0.712 E(BOND)=95.995 E(ANGL)=65.413 | | E(DIHE)=143.096 E(IMPR)=18.034 E(VDW )=104.843 E(ELEC)=417.904 | | E(HARM)=0.000 E(CDIH)=5.858 E(NCS )=0.000 E(NOE )=10.721 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2030.131 E(kin)=8111.979 temperature=503.036 | | Etotal =-10142.110 grad(E)=35.606 E(BOND)=2561.875 E(ANGL)=2317.827 | | E(DIHE)=1897.157 E(IMPR)=203.665 E(VDW )=614.834 E(ELEC)=-17829.849 | | E(HARM)=0.000 E(CDIH)=31.268 E(NCS )=0.000 E(NOE )=61.113 | | 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)=-1979.743 E(kin)=8079.797 temperature=501.040 | | Etotal =-10059.540 grad(E)=35.429 E(BOND)=2559.350 E(ANGL)=2319.472 | | E(DIHE)=1926.930 E(IMPR)=223.133 E(VDW )=608.356 E(ELEC)=-17788.757 | | E(HARM)=0.000 E(CDIH)=23.680 E(NCS )=0.000 E(NOE )=68.296 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.631 E(kin)=42.206 temperature=2.617 | | Etotal =46.471 grad(E)=0.246 E(BOND)=39.031 E(ANGL)=35.246 | | E(DIHE)=11.454 E(IMPR)=12.911 E(VDW )=40.020 E(ELEC)=56.394 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=7.214 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1301.160 E(kin)=8083.904 temperature=501.295 | | Etotal =-9385.063 grad(E)=36.199 E(BOND)=2656.374 E(ANGL)=2359.900 | | E(DIHE)=2018.513 E(IMPR)=199.661 E(VDW )=557.453 E(ELEC)=-17272.206 | | E(HARM)=0.000 E(CDIH)=21.930 E(NCS )=0.000 E(NOE )=73.311 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=575.341 E(kin)=58.554 temperature=3.631 | | Etotal =574.241 grad(E)=0.726 E(BOND)=97.426 E(ANGL)=64.474 | | E(DIHE)=139.190 E(IMPR)=19.250 E(VDW )=101.691 E(ELEC)=432.602 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=10.557 | | 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 588064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2118.279 E(kin)=8039.527 temperature=498.543 | | Etotal =-10157.806 grad(E)=35.291 E(BOND)=2547.689 E(ANGL)=2323.787 | | E(DIHE)=1902.535 E(IMPR)=203.364 E(VDW )=519.803 E(ELEC)=-17754.003 | | E(HARM)=0.000 E(CDIH)=27.506 E(NCS )=0.000 E(NOE )=71.513 | | 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)=-2090.973 E(kin)=8070.834 temperature=500.484 | | Etotal =-10161.808 grad(E)=35.298 E(BOND)=2549.902 E(ANGL)=2317.764 | | E(DIHE)=1890.802 E(IMPR)=212.849 E(VDW )=580.105 E(ELEC)=-17807.822 | | E(HARM)=0.000 E(CDIH)=22.673 E(NCS )=0.000 E(NOE )=71.919 | | 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)=28.084 E(kin)=39.441 temperature=2.446 | | Etotal =44.429 grad(E)=0.195 E(BOND)=36.057 E(ANGL)=32.989 | | E(DIHE)=11.220 E(IMPR)=7.385 E(VDW )=38.666 E(ELEC)=40.741 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=8.453 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1372.961 E(kin)=8082.716 temperature=501.221 | | Etotal =-9455.677 grad(E)=36.117 E(BOND)=2646.694 E(ANGL)=2356.070 | | E(DIHE)=2006.903 E(IMPR)=200.860 E(VDW )=559.513 E(ELEC)=-17320.898 | | E(HARM)=0.000 E(CDIH)=21.997 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 550 steps ----------------------- | E(kin)+E(total)=593.760 E(kin)=57.205 temperature=3.547 | | Etotal =591.453 grad(E)=0.742 E(BOND)=98.407 E(ANGL)=63.440 | | E(DIHE)=137.739 E(IMPR)=18.874 E(VDW )=97.873 E(ELEC)=440.445 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=10.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2247.208 E(kin)=8071.774 temperature=500.542 | | Etotal =-10318.982 grad(E)=35.201 E(BOND)=2486.023 E(ANGL)=2356.928 | | E(DIHE)=1901.391 E(IMPR)=208.643 E(VDW )=543.062 E(ELEC)=-17905.136 | | E(HARM)=0.000 E(CDIH)=19.704 E(NCS )=0.000 E(NOE )=70.404 | | 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)=-2171.539 E(kin)=8079.957 temperature=501.050 | | Etotal =-10251.496 grad(E)=35.129 E(BOND)=2531.290 E(ANGL)=2322.328 | | E(DIHE)=1888.477 E(IMPR)=224.295 E(VDW )=498.823 E(ELEC)=-17811.979 | | E(HARM)=0.000 E(CDIH)=22.832 E(NCS )=0.000 E(NOE )=72.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.517 E(kin)=46.251 temperature=2.868 | | Etotal =62.027 grad(E)=0.177 E(BOND)=43.088 E(ANGL)=33.763 | | E(DIHE)=8.164 E(IMPR)=13.727 E(VDW )=20.800 E(ELEC)=62.675 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=5.379 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1439.509 E(kin)=8082.486 temperature=501.207 | | Etotal =-9521.995 grad(E)=36.035 E(BOND)=2637.077 E(ANGL)=2353.258 | | E(DIHE)=1997.034 E(IMPR)=202.813 E(VDW )=554.455 E(ELEC)=-17361.822 | | E(HARM)=0.000 E(CDIH)=22.067 E(NCS )=0.000 E(NOE )=73.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=609.949 E(kin)=56.378 temperature=3.496 | | Etotal =607.755 grad(E)=0.763 E(BOND)=100.245 E(ANGL)=62.219 | | E(DIHE)=135.897 E(IMPR)=19.601 E(VDW )=95.385 E(ELEC)=443.368 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=10.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2068.282 E(kin)=8070.583 temperature=500.469 | | Etotal =-10138.866 grad(E)=35.064 E(BOND)=2523.216 E(ANGL)=2324.116 | | E(DIHE)=1920.193 E(IMPR)=219.690 E(VDW )=491.685 E(ELEC)=-17717.917 | | E(HARM)=0.000 E(CDIH)=26.211 E(NCS )=0.000 E(NOE )=73.939 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2138.796 E(kin)=8040.105 temperature=498.579 | | Etotal =-10178.901 grad(E)=35.186 E(BOND)=2533.025 E(ANGL)=2342.685 | | E(DIHE)=1916.171 E(IMPR)=216.228 E(VDW )=533.051 E(ELEC)=-17815.953 | | E(HARM)=0.000 E(CDIH)=21.534 E(NCS )=0.000 E(NOE )=74.357 | | 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 50 steps ----------------------- | E(kin)+E(total)=72.235 E(kin)=38.484 temperature=2.386 | | Etotal =73.027 grad(E)=0.155 E(BOND)=40.217 E(ANGL)=36.688 | | E(DIHE)=5.583 E(IMPR)=2.790 E(VDW )=34.555 E(ELEC)=59.877 | | E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=6.704 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1493.300 E(kin)=8079.226 temperature=501.004 | | Etotal =-9572.526 grad(E)=35.970 E(BOND)=2629.073 E(ANGL)=2352.445 | | E(DIHE)=1990.814 E(IMPR)=203.845 E(VDW )=552.809 E(ELEC)=-17396.755 | | E(HARM)=0.000 E(CDIH)=22.026 E(NCS )=0.000 E(NOE )=73.217 | | 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 650 steps ----------------------- | E(kin)+E(total)=615.258 E(kin)=56.351 temperature=3.494 | | Etotal =609.921 grad(E)=0.768 E(BOND)=100.843 E(ANGL)=60.703 | | E(DIHE)=132.341 E(IMPR)=19.184 E(VDW )=92.319 E(ELEC)=443.141 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=9.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2148.008 E(kin)=8106.272 temperature=502.682 | | Etotal =-10254.280 grad(E)=34.717 E(BOND)=2478.562 E(ANGL)=2344.752 | | E(DIHE)=1900.702 E(IMPR)=226.683 E(VDW )=393.172 E(ELEC)=-17679.705 | | E(HARM)=0.000 E(CDIH)=18.904 E(NCS )=0.000 E(NOE )=62.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2142.349 E(kin)=8073.307 temperature=500.637 | | Etotal =-10215.656 grad(E)=35.171 E(BOND)=2524.038 E(ANGL)=2368.714 | | E(DIHE)=1903.562 E(IMPR)=221.737 E(VDW )=366.302 E(ELEC)=-17687.109 | | E(HARM)=0.000 E(CDIH)=19.951 E(NCS )=0.000 E(NOE )=67.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.493 E(kin)=49.056 temperature=3.042 | | Etotal =57.815 grad(E)=0.234 E(BOND)=42.624 E(ANGL)=43.754 | | E(DIHE)=11.051 E(IMPR)=6.786 E(VDW )=45.127 E(ELEC)=33.566 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=9.324 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1539.661 E(kin)=8078.803 temperature=500.978 | | Etotal =-9618.464 grad(E)=35.913 E(BOND)=2621.571 E(ANGL)=2353.607 | | E(DIHE)=1984.582 E(IMPR)=205.123 E(VDW )=539.487 E(ELEC)=-17417.494 | | E(HARM)=0.000 E(CDIH)=21.878 E(NCS )=0.000 E(NOE )=72.783 | | 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 700 steps ----------------------- | E(kin)+E(total)=616.116 E(kin)=55.883 temperature=3.465 | | Etotal =610.823 grad(E)=0.771 E(BOND)=101.511 E(ANGL)=59.800 | | E(DIHE)=129.525 E(IMPR)=19.138 E(VDW )=101.817 E(ELEC)=433.612 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=9.945 | | 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 611300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2319.264 E(kin)=8028.459 temperature=497.856 | | Etotal =-10347.723 grad(E)=34.819 E(BOND)=2492.942 E(ANGL)=2346.574 | | E(DIHE)=1880.685 E(IMPR)=228.208 E(VDW )=295.351 E(ELEC)=-17683.750 | | E(HARM)=0.000 E(CDIH)=21.461 E(NCS )=0.000 E(NOE )=70.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2271.922 E(kin)=8082.534 temperature=501.210 | | Etotal =-10354.457 grad(E)=35.036 E(BOND)=2503.153 E(ANGL)=2299.133 | | E(DIHE)=1871.107 E(IMPR)=232.702 E(VDW )=368.373 E(ELEC)=-17728.587 | | E(HARM)=0.000 E(CDIH)=20.756 E(NCS )=0.000 E(NOE )=78.906 | | 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)=55.031 E(kin)=42.038 temperature=2.607 | | Etotal =50.637 grad(E)=0.214 E(BOND)=44.736 E(ANGL)=34.734 | | E(DIHE)=11.634 E(IMPR)=5.116 E(VDW )=47.048 E(ELEC)=48.269 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=8.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1588.478 E(kin)=8079.052 temperature=500.994 | | Etotal =-9667.530 grad(E)=35.854 E(BOND)=2613.676 E(ANGL)=2349.975 | | E(DIHE)=1977.017 E(IMPR)=206.962 E(VDW )=528.079 E(ELEC)=-17438.234 | | E(HARM)=0.000 E(CDIH)=21.803 E(NCS )=0.000 E(NOE )=73.192 | | 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 750 steps ----------------------- | E(kin)+E(total)=622.783 E(kin)=55.076 temperature=3.415 | | Etotal =618.148 grad(E)=0.778 E(BOND)=103.070 E(ANGL)=60.022 | | E(DIHE)=128.330 E(IMPR)=19.771 E(VDW )=107.912 E(ELEC)=426.218 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=9.992 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2132.266 E(kin)=8115.264 temperature=503.239 | | Etotal =-10247.530 grad(E)=34.997 E(BOND)=2474.346 E(ANGL)=2331.704 | | E(DIHE)=1914.971 E(IMPR)=219.925 E(VDW )=399.955 E(ELEC)=-17673.731 | | E(HARM)=0.000 E(CDIH)=27.485 E(NCS )=0.000 E(NOE )=57.815 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2242.549 E(kin)=8041.641 temperature=498.674 | | Etotal =-10284.190 grad(E)=35.078 E(BOND)=2517.513 E(ANGL)=2330.732 | | E(DIHE)=1886.757 E(IMPR)=221.465 E(VDW )=394.804 E(ELEC)=-17722.925 | | E(HARM)=0.000 E(CDIH)=24.332 E(NCS )=0.000 E(NOE )=63.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.781 E(kin)=43.044 temperature=2.669 | | Etotal =72.891 grad(E)=0.333 E(BOND)=39.319 E(ANGL)=41.558 | | E(DIHE)=14.056 E(IMPR)=6.990 E(VDW )=43.424 E(ELEC)=36.517 | | E(HARM)=0.000 E(CDIH)=6.280 E(NCS )=0.000 E(NOE )=6.516 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1629.358 E(kin)=8076.714 temperature=500.849 | | Etotal =-9706.071 grad(E)=35.806 E(BOND)=2607.666 E(ANGL)=2348.772 | | E(DIHE)=1971.375 E(IMPR)=207.868 E(VDW )=519.749 E(ELEC)=-17456.027 | | E(HARM)=0.000 E(CDIH)=21.961 E(NCS )=0.000 E(NOE )=72.563 | | 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 800 steps ----------------------- | E(kin)+E(total)=623.570 E(kin)=55.151 temperature=3.420 | | Etotal =617.121 grad(E)=0.781 E(BOND)=102.946 E(ANGL)=59.221 | | E(DIHE)=126.210 E(IMPR)=19.541 E(VDW )=109.890 E(ELEC)=418.497 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=10.109 | | 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 621643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2253.524 E(kin)=8130.374 temperature=504.176 | | Etotal =-10383.898 grad(E)=35.048 E(BOND)=2479.691 E(ANGL)=2266.848 | | E(DIHE)=1889.722 E(IMPR)=230.745 E(VDW )=464.931 E(ELEC)=-17810.884 | | E(HARM)=0.000 E(CDIH)=28.263 E(NCS )=0.000 E(NOE )=66.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2214.448 E(kin)=8079.956 temperature=501.050 | | Etotal =-10294.404 grad(E)=35.142 E(BOND)=2529.236 E(ANGL)=2322.267 | | E(DIHE)=1894.832 E(IMPR)=210.921 E(VDW )=417.909 E(ELEC)=-17762.053 | | E(HARM)=0.000 E(CDIH)=24.477 E(NCS )=0.000 E(NOE )=68.006 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.052 E(kin)=56.689 temperature=3.515 | | Etotal =61.041 grad(E)=0.430 E(BOND)=60.650 E(ANGL)=36.418 | | E(DIHE)=8.387 E(IMPR)=11.565 E(VDW )=20.475 E(ELEC)=52.058 | | E(HARM)=0.000 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=7.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1663.775 E(kin)=8076.904 temperature=500.861 | | Etotal =-9740.679 grad(E)=35.767 E(BOND)=2603.053 E(ANGL)=2347.213 | | E(DIHE)=1966.873 E(IMPR)=208.048 E(VDW )=513.759 E(ELEC)=-17474.029 | | E(HARM)=0.000 E(CDIH)=22.109 E(NCS )=0.000 E(NOE )=72.295 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=620.473 E(kin)=55.248 temperature=3.426 | | Etotal =614.670 grad(E)=0.780 E(BOND)=102.623 E(ANGL)=58.461 | | E(DIHE)=123.776 E(IMPR)=19.177 E(VDW )=109.382 E(ELEC)=412.531 | | E(HARM)=0.000 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=10.053 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2085.836 E(kin)=8076.014 temperature=500.805 | | Etotal =-10161.850 grad(E)=35.228 E(BOND)=2507.546 E(ANGL)=2356.681 | | E(DIHE)=1904.550 E(IMPR)=222.097 E(VDW )=334.241 E(ELEC)=-17587.026 | | E(HARM)=0.000 E(CDIH)=22.718 E(NCS )=0.000 E(NOE )=77.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2174.964 E(kin)=8040.800 temperature=498.622 | | Etotal =-10215.764 grad(E)=35.192 E(BOND)=2536.580 E(ANGL)=2340.528 | | E(DIHE)=1895.163 E(IMPR)=218.031 E(VDW )=460.389 E(ELEC)=-17763.402 | | E(HARM)=0.000 E(CDIH)=25.064 E(NCS )=0.000 E(NOE )=71.882 | | 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)=75.502 E(kin)=44.443 temperature=2.756 | | Etotal =85.023 grad(E)=0.248 E(BOND)=43.828 E(ANGL)=40.692 | | E(DIHE)=8.016 E(IMPR)=6.553 E(VDW )=71.539 E(ELEC)=115.571 | | E(HARM)=0.000 E(CDIH)=5.682 E(NCS )=0.000 E(NOE )=5.395 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1692.174 E(kin)=8074.899 temperature=500.736 | | Etotal =-9767.073 grad(E)=35.735 E(BOND)=2599.360 E(ANGL)=2346.842 | | E(DIHE)=1962.889 E(IMPR)=208.602 E(VDW )=510.794 E(ELEC)=-17490.105 | | E(HARM)=0.000 E(CDIH)=22.273 E(NCS )=0.000 E(NOE )=72.272 | | 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 900 steps ----------------------- | E(kin)+E(total)=614.513 E(kin)=55.325 temperature=3.431 | | Etotal =607.514 grad(E)=0.772 E(BOND)=101.415 E(ANGL)=57.638 | | E(DIHE)=121.419 E(IMPR)=18.840 E(VDW )=108.321 E(ELEC)=407.263 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=9.853 | | 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 628965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2346.801 E(kin)=8063.306 temperature=500.017 | | Etotal =-10410.107 grad(E)=34.958 E(BOND)=2461.779 E(ANGL)=2297.877 | | E(DIHE)=1902.685 E(IMPR)=204.040 E(VDW )=306.493 E(ELEC)=-17670.597 | | E(HARM)=0.000 E(CDIH)=28.006 E(NCS )=0.000 E(NOE )=59.610 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2228.315 E(kin)=8096.383 temperature=502.068 | | Etotal =-10324.698 grad(E)=35.037 E(BOND)=2521.107 E(ANGL)=2312.412 | | E(DIHE)=1884.067 E(IMPR)=217.609 E(VDW )=344.484 E(ELEC)=-17698.265 | | E(HARM)=0.000 E(CDIH)=22.478 E(NCS )=0.000 E(NOE )=71.411 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.700 E(kin)=43.808 temperature=2.717 | | Etotal =87.540 grad(E)=0.257 E(BOND)=54.885 E(ANGL)=29.914 | | E(DIHE)=12.721 E(IMPR)=8.727 E(VDW )=24.425 E(ELEC)=47.261 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=7.281 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1720.392 E(kin)=8076.029 temperature=500.806 | | Etotal =-9796.422 grad(E)=35.698 E(BOND)=2595.241 E(ANGL)=2345.030 | | E(DIHE)=1958.741 E(IMPR)=209.076 E(VDW )=502.041 E(ELEC)=-17501.061 | | E(HARM)=0.000 E(CDIH)=22.284 E(NCS )=0.000 E(NOE )=72.227 | | 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 950 steps ----------------------- | E(kin)+E(total)=610.289 E(kin)=54.989 temperature=3.410 | | Etotal =604.612 grad(E)=0.770 E(BOND)=101.032 E(ANGL)=57.040 | | E(DIHE)=119.520 E(IMPR)=18.556 E(VDW )=111.921 E(ELEC)=399.264 | | E(HARM)=0.000 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=9.736 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2420.580 E(kin)=8040.160 temperature=498.582 | | Etotal =-10460.740 grad(E)=34.939 E(BOND)=2518.973 E(ANGL)=2266.280 | | E(DIHE)=1887.355 E(IMPR)=216.875 E(VDW )=369.645 E(ELEC)=-17814.436 | | E(HARM)=0.000 E(CDIH)=12.126 E(NCS )=0.000 E(NOE )=82.442 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2366.094 E(kin)=8070.977 temperature=500.493 | | Etotal =-10437.071 grad(E)=34.893 E(BOND)=2506.021 E(ANGL)=2299.982 | | E(DIHE)=1883.765 E(IMPR)=210.970 E(VDW )=331.783 E(ELEC)=-17751.149 | | E(HARM)=0.000 E(CDIH)=20.858 E(NCS )=0.000 E(NOE )=60.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.522 E(kin)=34.354 temperature=2.130 | | Etotal =43.274 grad(E)=0.148 E(BOND)=36.890 E(ANGL)=35.788 | | E(DIHE)=8.831 E(IMPR)=5.044 E(VDW )=26.830 E(ELEC)=38.943 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=8.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1752.677 E(kin)=8075.777 temperature=500.791 | | Etotal =-9828.454 grad(E)=35.658 E(BOND)=2590.780 E(ANGL)=2342.777 | | E(DIHE)=1954.992 E(IMPR)=209.171 E(VDW )=493.528 E(ELEC)=-17513.565 | | E(HARM)=0.000 E(CDIH)=22.213 E(NCS )=0.000 E(NOE )=71.650 | | 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 1000 steps ----------------------- | E(kin)+E(total)=611.281 E(kin)=54.155 temperature=3.358 | | Etotal =605.695 grad(E)=0.771 E(BOND)=100.714 E(ANGL)=57.020 | | E(DIHE)=117.651 E(IMPR)=18.126 E(VDW )=115.382 E(ELEC)=393.049 | | E(HARM)=0.000 E(CDIH)=5.676 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 636026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2433.885 E(kin)=7962.795 temperature=493.784 | | Etotal =-10396.680 grad(E)=34.951 E(BOND)=2536.224 E(ANGL)=2338.303 | | E(DIHE)=1877.243 E(IMPR)=213.397 E(VDW )=384.330 E(ELEC)=-17831.769 | | E(HARM)=0.000 E(CDIH)=25.594 E(NCS )=0.000 E(NOE )=59.998 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2446.660 E(kin)=8062.846 temperature=499.989 | | Etotal =-10509.506 grad(E)=34.832 E(BOND)=2504.836 E(ANGL)=2285.667 | | E(DIHE)=1860.846 E(IMPR)=213.909 E(VDW )=394.329 E(ELEC)=-17866.160 | | E(HARM)=0.000 E(CDIH)=22.727 E(NCS )=0.000 E(NOE )=74.341 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.577 E(kin)=39.930 temperature=2.476 | | Etotal =41.173 grad(E)=0.120 E(BOND)=48.354 E(ANGL)=39.840 | | E(DIHE)=9.651 E(IMPR)=4.620 E(VDW )=28.389 E(ELEC)=48.181 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=7.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1785.724 E(kin)=8075.161 temperature=500.752 | | Etotal =-9860.885 grad(E)=35.618 E(BOND)=2586.687 E(ANGL)=2340.058 | | E(DIHE)=1950.509 E(IMPR)=209.397 E(VDW )=488.804 E(ELEC)=-17530.355 | | E(HARM)=0.000 E(CDIH)=22.237 E(NCS )=0.000 E(NOE )=71.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=614.598 E(kin)=53.634 temperature=3.326 | | Etotal =608.698 grad(E)=0.773 E(BOND)=100.531 E(ANGL)=57.619 | | E(DIHE)=116.572 E(IMPR)=17.747 E(VDW )=114.733 E(ELEC)=390.999 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=9.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2253.587 E(kin)=8029.442 temperature=497.917 | | Etotal =-10283.029 grad(E)=35.062 E(BOND)=2558.657 E(ANGL)=2317.334 | | E(DIHE)=1849.132 E(IMPR)=202.640 E(VDW )=308.006 E(ELEC)=-17605.892 | | E(HARM)=0.000 E(CDIH)=19.415 E(NCS )=0.000 E(NOE )=67.679 | | 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)=-2331.894 E(kin)=8041.829 temperature=498.685 | | Etotal =-10373.723 grad(E)=35.014 E(BOND)=2516.976 E(ANGL)=2296.093 | | E(DIHE)=1862.365 E(IMPR)=202.921 E(VDW )=330.214 E(ELEC)=-17665.032 | | E(HARM)=0.000 E(CDIH)=23.303 E(NCS )=0.000 E(NOE )=59.436 | | 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)=53.014 E(kin)=46.982 temperature=2.913 | | Etotal =67.517 grad(E)=0.232 E(BOND)=50.284 E(ANGL)=34.253 | | E(DIHE)=10.069 E(IMPR)=7.686 E(VDW )=28.364 E(ELEC)=80.662 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=5.380 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1810.550 E(kin)=8073.646 temperature=500.658 | | Etotal =-9884.196 grad(E)=35.591 E(BOND)=2583.519 E(ANGL)=2338.059 | | E(DIHE)=1946.502 E(IMPR)=209.102 E(VDW )=481.595 E(ELEC)=-17536.477 | | E(HARM)=0.000 E(CDIH)=22.286 E(NCS )=0.000 E(NOE )=71.217 | | 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 1100 steps ----------------------- | E(kin)+E(total)=611.254 E(kin)=53.800 temperature=3.336 | | Etotal =604.393 grad(E)=0.767 E(BOND)=99.865 E(ANGL)=57.500 | | E(DIHE)=115.382 E(IMPR)=17.468 E(VDW )=117.018 E(ELEC)=383.423 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=10.055 | | 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 643002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2308.608 E(kin)=8134.417 temperature=504.427 | | Etotal =-10443.026 grad(E)=34.936 E(BOND)=2565.920 E(ANGL)=2261.553 | | E(DIHE)=1863.441 E(IMPR)=191.132 E(VDW )=258.300 E(ELEC)=-17673.850 | | E(HARM)=0.000 E(CDIH)=22.587 E(NCS )=0.000 E(NOE )=67.892 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2307.014 E(kin)=8072.892 temperature=500.612 | | Etotal =-10379.906 grad(E)=35.020 E(BOND)=2513.677 E(ANGL)=2299.367 | | E(DIHE)=1854.590 E(IMPR)=204.213 E(VDW )=282.522 E(ELEC)=-17628.917 | | E(HARM)=0.000 E(CDIH)=22.431 E(NCS )=0.000 E(NOE )=72.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.076 E(kin)=52.762 temperature=3.272 | | Etotal =66.312 grad(E)=0.221 E(BOND)=52.512 E(ANGL)=47.842 | | E(DIHE)=9.639 E(IMPR)=6.319 E(VDW )=22.416 E(ELEC)=58.779 | | E(HARM)=0.000 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=9.580 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1832.135 E(kin)=8073.613 temperature=500.656 | | Etotal =-9905.748 grad(E)=35.566 E(BOND)=2580.482 E(ANGL)=2336.377 | | E(DIHE)=1942.506 E(IMPR)=208.890 E(VDW )=472.940 E(ELEC)=-17540.496 | | E(HARM)=0.000 E(CDIH)=22.292 E(NCS )=0.000 E(NOE )=71.261 | | 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 1150 steps ----------------------- | E(kin)+E(total)=606.428 E(kin)=53.755 temperature=3.333 | | Etotal =599.849 grad(E)=0.761 E(BOND)=99.308 E(ANGL)=57.657 | | E(DIHE)=114.409 E(IMPR)=17.164 E(VDW )=121.523 E(ELEC)=375.669 | | E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=10.037 | | 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 644475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2480.769 E(kin)=8097.945 temperature=502.165 | | Etotal =-10578.714 grad(E)=34.978 E(BOND)=2578.411 E(ANGL)=2201.399 | | E(DIHE)=1852.927 E(IMPR)=198.329 E(VDW )=363.861 E(ELEC)=-17870.147 | | E(HARM)=0.000 E(CDIH)=24.431 E(NCS )=0.000 E(NOE )=72.076 | | 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)=-2454.324 E(kin)=8083.591 temperature=501.275 | | Etotal =-10537.915 grad(E)=34.879 E(BOND)=2496.707 E(ANGL)=2262.120 | | E(DIHE)=1860.228 E(IMPR)=195.912 E(VDW )=297.947 E(ELEC)=-17744.636 | | E(HARM)=0.000 E(CDIH)=21.944 E(NCS )=0.000 E(NOE )=71.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.623 E(kin)=44.320 temperature=2.748 | | Etotal =45.314 grad(E)=0.195 E(BOND)=53.147 E(ANGL)=37.424 | | E(DIHE)=7.885 E(IMPR)=15.727 E(VDW )=35.699 E(ELEC)=45.614 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=5.371 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1858.060 E(kin)=8074.029 temperature=500.682 | | Etotal =-9932.089 grad(E)=35.537 E(BOND)=2576.992 E(ANGL)=2333.283 | | E(DIHE)=1939.078 E(IMPR)=208.349 E(VDW )=465.649 E(ELEC)=-17549.002 | | E(HARM)=0.000 E(CDIH)=22.277 E(NCS )=0.000 E(NOE )=71.286 | | 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 1200 steps ----------------------- | E(kin)+E(total)=606.631 E(kin)=53.433 temperature=3.313 | | Etotal =600.724 grad(E)=0.759 E(BOND)=99.243 E(ANGL)=58.858 | | E(DIHE)=113.212 E(IMPR)=17.302 E(VDW )=124.211 E(ELEC)=370.132 | | E(HARM)=0.000 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=9.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2494.767 E(kin)=8107.257 temperature=502.743 | | Etotal =-10602.024 grad(E)=34.855 E(BOND)=2537.082 E(ANGL)=2234.497 | | E(DIHE)=1835.384 E(IMPR)=210.258 E(VDW )=270.954 E(ELEC)=-17789.878 | | E(HARM)=0.000 E(CDIH)=19.537 E(NCS )=0.000 E(NOE )=80.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2490.026 E(kin)=8066.272 temperature=500.201 | | Etotal =-10556.298 grad(E)=34.796 E(BOND)=2487.584 E(ANGL)=2297.327 | | E(DIHE)=1834.017 E(IMPR)=202.980 E(VDW )=356.828 E(ELEC)=-17822.332 | | E(HARM)=0.000 E(CDIH)=20.152 E(NCS )=0.000 E(NOE )=67.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.360 E(kin)=51.588 temperature=3.199 | | Etotal =61.809 grad(E)=0.254 E(BOND)=48.301 E(ANGL)=40.467 | | E(DIHE)=8.185 E(IMPR)=8.236 E(VDW )=26.518 E(ELEC)=47.308 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=5.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1883.339 E(kin)=8073.719 temperature=500.663 | | Etotal =-9957.057 grad(E)=35.508 E(BOND)=2573.415 E(ANGL)=2331.845 | | E(DIHE)=1934.875 E(IMPR)=208.134 E(VDW )=461.296 E(ELEC)=-17559.935 | | E(HARM)=0.000 E(CDIH)=22.192 E(NCS )=0.000 E(NOE )=71.120 | | 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 1250 steps ----------------------- | E(kin)+E(total)=607.190 E(kin)=53.382 temperature=3.310 | | Etotal =601.290 grad(E)=0.759 E(BOND)=99.275 E(ANGL)=58.659 | | E(DIHE)=112.831 E(IMPR)=17.065 E(VDW )=123.669 E(ELEC)=366.710 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=9.775 | | 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 646776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2359.364 E(kin)=8036.800 temperature=498.374 | | Etotal =-10396.164 grad(E)=34.764 E(BOND)=2507.109 E(ANGL)=2236.226 | | E(DIHE)=1864.611 E(IMPR)=198.075 E(VDW )=276.300 E(ELEC)=-17553.320 | | E(HARM)=0.000 E(CDIH)=16.055 E(NCS )=0.000 E(NOE )=58.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2428.997 E(kin)=8043.648 temperature=498.798 | | Etotal =-10472.645 grad(E)=34.864 E(BOND)=2490.115 E(ANGL)=2295.807 | | E(DIHE)=1847.420 E(IMPR)=204.049 E(VDW )=238.895 E(ELEC)=-17638.942 | | E(HARM)=0.000 E(CDIH)=20.974 E(NCS )=0.000 E(NOE )=69.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.373 E(kin)=42.622 temperature=2.643 | | Etotal =60.047 grad(E)=0.313 E(BOND)=55.217 E(ANGL)=45.558 | | E(DIHE)=10.121 E(IMPR)=9.360 E(VDW )=20.755 E(ELEC)=69.524 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=12.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1904.325 E(kin)=8072.562 temperature=500.591 | | Etotal =-9976.887 grad(E)=35.483 E(BOND)=2570.211 E(ANGL)=2330.459 | | E(DIHE)=1931.512 E(IMPR)=207.977 E(VDW )=452.742 E(ELEC)=-17562.974 | | E(HARM)=0.000 E(CDIH)=22.145 E(NCS )=0.000 E(NOE )=71.040 | | 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 1300 steps ----------------------- | E(kin)+E(total)=604.640 E(kin)=53.323 temperature=3.307 | | Etotal =598.008 grad(E)=0.757 E(BOND)=99.248 E(ANGL)=58.621 | | E(DIHE)=111.929 E(IMPR)=16.852 E(VDW )=128.653 E(ELEC)=360.168 | | E(HARM)=0.000 E(CDIH)=5.496 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 647127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2529.975 E(kin)=8064.567 temperature=500.095 | | Etotal =-10594.542 grad(E)=34.497 E(BOND)=2493.680 E(ANGL)=2276.262 | | E(DIHE)=1890.780 E(IMPR)=221.656 E(VDW )=332.225 E(ELEC)=-17891.199 | | E(HARM)=0.000 E(CDIH)=23.030 E(NCS )=0.000 E(NOE )=59.025 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2416.326 E(kin)=8083.738 temperature=501.284 | | Etotal =-10500.064 grad(E)=34.874 E(BOND)=2492.198 E(ANGL)=2290.898 | | E(DIHE)=1862.281 E(IMPR)=211.520 E(VDW )=332.272 E(ELEC)=-17774.598 | | E(HARM)=0.000 E(CDIH)=21.151 E(NCS )=0.000 E(NOE )=64.214 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.063 E(kin)=51.328 temperature=3.183 | | Etotal =80.136 grad(E)=0.309 E(BOND)=56.241 E(ANGL)=43.427 | | E(DIHE)=10.514 E(IMPR)=7.302 E(VDW )=50.182 E(ELEC)=126.591 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=7.432 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1923.288 E(kin)=8072.976 temperature=500.617 | | Etotal =-9996.264 grad(E)=35.460 E(BOND)=2567.322 E(ANGL)=2328.994 | | E(DIHE)=1928.948 E(IMPR)=208.108 E(VDW )=448.280 E(ELEC)=-17570.812 | | E(HARM)=0.000 E(CDIH)=22.109 E(NCS )=0.000 E(NOE )=70.787 | | 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 1350 steps ----------------------- | E(kin)+E(total)=601.268 E(kin)=53.292 temperature=3.305 | | Etotal =595.289 grad(E)=0.754 E(BOND)=99.094 E(ANGL)=58.607 | | E(DIHE)=110.630 E(IMPR)=16.610 E(VDW )=128.645 E(ELEC)=356.521 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=9.897 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2327.523 E(kin)=8043.359 temperature=498.780 | | Etotal =-10370.882 grad(E)=34.749 E(BOND)=2512.074 E(ANGL)=2299.990 | | E(DIHE)=1862.857 E(IMPR)=205.349 E(VDW )=330.410 E(ELEC)=-17684.448 | | E(HARM)=0.000 E(CDIH)=25.480 E(NCS )=0.000 E(NOE )=77.405 | | 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)=-2485.454 E(kin)=8037.837 temperature=498.438 | | Etotal =-10523.291 grad(E)=34.776 E(BOND)=2491.515 E(ANGL)=2284.003 | | E(DIHE)=1880.934 E(IMPR)=207.832 E(VDW )=291.602 E(ELEC)=-17771.905 | | E(HARM)=0.000 E(CDIH)=20.559 E(NCS )=0.000 E(NOE )=72.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.213 E(kin)=55.336 temperature=3.431 | | Etotal =98.105 grad(E)=0.398 E(BOND)=55.685 E(ANGL)=38.255 | | E(DIHE)=9.869 E(IMPR)=6.852 E(VDW )=39.758 E(ELEC)=54.372 | | E(HARM)=0.000 E(CDIH)=4.713 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1943.366 E(kin)=8071.721 temperature=500.539 | | Etotal =-10015.087 grad(E)=35.436 E(BOND)=2564.615 E(ANGL)=2327.387 | | E(DIHE)=1927.233 E(IMPR)=208.099 E(VDW )=442.685 E(ELEC)=-17577.994 | | E(HARM)=0.000 E(CDIH)=22.053 E(NCS )=0.000 E(NOE )=70.837 | | 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 1400 steps ----------------------- | E(kin)+E(total)=599.681 E(kin)=53.764 temperature=3.334 | | Etotal =592.977 grad(E)=0.755 E(BOND)=98.882 E(ANGL)=58.601 | | E(DIHE)=109.018 E(IMPR)=16.362 E(VDW )=129.847 E(ELEC)=352.230 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=9.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2343.181 E(kin)=8072.255 temperature=500.572 | | Etotal =-10415.436 grad(E)=35.050 E(BOND)=2507.395 E(ANGL)=2348.556 | | E(DIHE)=1874.934 E(IMPR)=205.362 E(VDW )=231.045 E(ELEC)=-17674.678 | | E(HARM)=0.000 E(CDIH)=22.005 E(NCS )=0.000 E(NOE )=69.946 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2359.474 E(kin)=8067.755 temperature=500.293 | | Etotal =-10427.229 grad(E)=34.895 E(BOND)=2497.527 E(ANGL)=2300.956 | | E(DIHE)=1857.260 E(IMPR)=205.745 E(VDW )=276.939 E(ELEC)=-17659.433 | | E(HARM)=0.000 E(CDIH)=23.200 E(NCS )=0.000 E(NOE )=70.576 | | 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)=24.371 E(kin)=49.294 temperature=3.057 | | Etotal =54.066 grad(E)=0.402 E(BOND)=47.084 E(ANGL)=49.945 | | E(DIHE)=10.808 E(IMPR)=6.136 E(VDW )=34.065 E(ELEC)=31.558 | | E(HARM)=0.000 E(CDIH)=6.471 E(NCS )=0.000 E(NOE )=7.675 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1957.714 E(kin)=8071.584 temperature=500.531 | | Etotal =-10029.299 grad(E)=35.417 E(BOND)=2562.301 E(ANGL)=2326.475 | | E(DIHE)=1924.820 E(IMPR)=208.017 E(VDW )=436.969 E(ELEC)=-17580.802 | | E(HARM)=0.000 E(CDIH)=22.093 E(NCS )=0.000 E(NOE )=70.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=594.139 E(kin)=53.621 temperature=3.325 | | Etotal =587.582 grad(E)=0.752 E(BOND)=98.320 E(ANGL)=58.523 | | E(DIHE)=107.898 E(IMPR)=16.124 E(VDW )=131.276 E(ELEC)=346.472 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=9.777 | | 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 645380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2404.605 E(kin)=8096.657 temperature=502.085 | | Etotal =-10501.262 grad(E)=34.945 E(BOND)=2515.879 E(ANGL)=2308.399 | | E(DIHE)=1834.548 E(IMPR)=211.539 E(VDW )=233.518 E(ELEC)=-17695.662 | | E(HARM)=0.000 E(CDIH)=29.393 E(NCS )=0.000 E(NOE )=61.123 | | 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)=-2440.519 E(kin)=8071.329 temperature=500.515 | | Etotal =-10511.848 grad(E)=34.829 E(BOND)=2487.500 E(ANGL)=2292.941 | | E(DIHE)=1848.705 E(IMPR)=202.968 E(VDW )=190.538 E(ELEC)=-17626.968 | | E(HARM)=0.000 E(CDIH)=20.471 E(NCS )=0.000 E(NOE )=71.996 | | 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)=40.658 E(kin)=52.268 temperature=3.241 | | Etotal =54.829 grad(E)=0.289 E(BOND)=48.121 E(ANGL)=25.039 | | E(DIHE)=11.216 E(IMPR)=7.465 E(VDW )=37.375 E(ELEC)=72.227 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=6.196 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1973.808 E(kin)=8071.576 temperature=500.530 | | Etotal =-10045.384 grad(E)=35.398 E(BOND)=2559.808 E(ANGL)=2325.358 | | E(DIHE)=1922.283 E(IMPR)=207.849 E(VDW )=428.755 E(ELEC)=-17582.341 | | E(HARM)=0.000 E(CDIH)=22.039 E(NCS )=0.000 E(NOE )=70.866 | | 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 1500 steps ----------------------- | E(kin)+E(total)=590.594 E(kin)=53.576 temperature=3.322 | | Etotal =584.250 grad(E)=0.749 E(BOND)=97.990 E(ANGL)=58.034 | | E(DIHE)=106.981 E(IMPR)=15.937 E(VDW )=136.610 E(ELEC)=341.004 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=9.682 | | 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 644990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2398.300 E(kin)=8093.811 temperature=501.909 | | Etotal =-10492.111 grad(E)=34.698 E(BOND)=2476.239 E(ANGL)=2358.649 | | E(DIHE)=1836.265 E(IMPR)=215.187 E(VDW )=141.652 E(ELEC)=-17629.132 | | E(HARM)=0.000 E(CDIH)=31.127 E(NCS )=0.000 E(NOE )=77.903 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2418.368 E(kin)=8061.794 temperature=499.923 | | Etotal =-10480.161 grad(E)=34.873 E(BOND)=2493.060 E(ANGL)=2306.754 | | E(DIHE)=1836.490 E(IMPR)=207.130 E(VDW )=242.877 E(ELEC)=-17657.027 | | E(HARM)=0.000 E(CDIH)=23.222 E(NCS )=0.000 E(NOE )=67.333 | | 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)=21.224 E(kin)=41.298 temperature=2.561 | | Etotal =45.775 grad(E)=0.289 E(BOND)=33.829 E(ANGL)=33.177 | | E(DIHE)=8.515 E(IMPR)=4.943 E(VDW )=53.953 E(ELEC)=50.450 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=11.274 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-1988.148 E(kin)=8071.260 temperature=500.511 | | Etotal =-10059.409 grad(E)=35.381 E(BOND)=2557.655 E(ANGL)=2324.757 | | E(DIHE)=1919.515 E(IMPR)=207.826 E(VDW )=422.759 E(ELEC)=-17584.750 | | E(HARM)=0.000 E(CDIH)=22.077 E(NCS )=0.000 E(NOE )=70.753 | | 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 1550 steps ----------------------- | E(kin)+E(total)=586.288 E(kin)=53.252 temperature=3.302 | | Etotal =579.918 grad(E)=0.744 E(BOND)=97.305 E(ANGL)=57.494 | | E(DIHE)=106.338 E(IMPR)=15.703 E(VDW )=138.683 E(ELEC)=335.841 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=9.757 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2457.159 E(kin)=8101.389 temperature=502.379 | | Etotal =-10558.548 grad(E)=34.748 E(BOND)=2440.381 E(ANGL)=2309.758 | | E(DIHE)=1839.616 E(IMPR)=216.792 E(VDW )=216.439 E(ELEC)=-17671.493 | | E(HARM)=0.000 E(CDIH)=22.297 E(NCS )=0.000 E(NOE )=67.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2442.212 E(kin)=8070.690 temperature=500.475 | | Etotal =-10512.902 grad(E)=34.874 E(BOND)=2491.494 E(ANGL)=2315.374 | | E(DIHE)=1844.406 E(IMPR)=211.358 E(VDW )=158.570 E(ELEC)=-17629.488 | | E(HARM)=0.000 E(CDIH)=23.382 E(NCS )=0.000 E(NOE )=72.003 | | 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)=17.891 E(kin)=43.192 temperature=2.678 | | Etotal =43.215 grad(E)=0.277 E(BOND)=41.622 E(ANGL)=44.058 | | E(DIHE)=5.895 E(IMPR)=4.521 E(VDW )=26.820 E(ELEC)=43.649 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=6.001 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2002.338 E(kin)=8071.242 temperature=500.509 | | Etotal =-10073.580 grad(E)=35.365 E(BOND)=2555.587 E(ANGL)=2324.464 | | E(DIHE)=1917.168 E(IMPR)=207.936 E(VDW )=414.503 E(ELEC)=-17586.148 | | E(HARM)=0.000 E(CDIH)=22.118 E(NCS )=0.000 E(NOE )=70.792 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=582.446 E(kin)=52.967 temperature=3.285 | | Etotal =576.264 grad(E)=0.740 E(BOND)=96.742 E(ANGL)=57.146 | | E(DIHE)=105.481 E(IMPR)=15.489 E(VDW )=144.109 E(ELEC)=330.733 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=9.664 | | 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 644807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2412.519 E(kin)=8004.810 temperature=496.390 | | Etotal =-10417.329 grad(E)=35.094 E(BOND)=2448.167 E(ANGL)=2422.361 | | E(DIHE)=1844.179 E(IMPR)=206.333 E(VDW )=202.171 E(ELEC)=-17618.790 | | E(HARM)=0.000 E(CDIH)=13.833 E(NCS )=0.000 E(NOE )=64.417 | | 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)=-2446.436 E(kin)=8055.376 temperature=499.526 | | Etotal =-10501.812 grad(E)=34.895 E(BOND)=2499.958 E(ANGL)=2329.570 | | E(DIHE)=1833.537 E(IMPR)=209.991 E(VDW )=264.157 E(ELEC)=-17725.903 | | E(HARM)=0.000 E(CDIH)=19.862 E(NCS )=0.000 E(NOE )=67.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.380 E(kin)=48.565 temperature=3.012 | | Etotal =52.736 grad(E)=0.220 E(BOND)=41.189 E(ANGL)=51.664 | | E(DIHE)=10.766 E(IMPR)=5.569 E(VDW )=36.175 E(ELEC)=52.154 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=5.486 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2015.795 E(kin)=8070.762 temperature=500.480 | | Etotal =-10086.557 grad(E)=35.351 E(BOND)=2553.901 E(ANGL)=2324.619 | | E(DIHE)=1914.634 E(IMPR)=207.998 E(VDW )=409.947 E(ELEC)=-17590.383 | | E(HARM)=0.000 E(CDIH)=22.049 E(NCS )=0.000 E(NOE )=70.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=578.600 E(kin)=52.909 temperature=3.281 | | Etotal =572.267 grad(E)=0.734 E(BOND)=96.009 E(ANGL)=56.994 | | E(DIHE)=104.872 E(IMPR)=15.287 E(VDW )=144.367 E(ELEC)=326.690 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=9.586 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2379.388 E(kin)=8022.216 temperature=497.469 | | Etotal =-10401.604 grad(E)=35.284 E(BOND)=2484.616 E(ANGL)=2269.135 | | E(DIHE)=1855.224 E(IMPR)=196.465 E(VDW )=270.667 E(ELEC)=-17567.371 | | E(HARM)=0.000 E(CDIH)=19.548 E(NCS )=0.000 E(NOE )=70.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2427.742 E(kin)=8061.124 temperature=499.882 | | Etotal =-10488.866 grad(E)=34.928 E(BOND)=2497.971 E(ANGL)=2312.595 | | E(DIHE)=1850.310 E(IMPR)=192.535 E(VDW )=274.289 E(ELEC)=-17712.666 | | E(HARM)=0.000 E(CDIH)=19.437 E(NCS )=0.000 E(NOE )=76.663 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.410 E(kin)=46.418 temperature=2.878 | | Etotal =56.720 grad(E)=0.268 E(BOND)=48.058 E(ANGL)=39.676 | | E(DIHE)=5.393 E(IMPR)=5.509 E(VDW )=41.474 E(ELEC)=72.832 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=4.616 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2027.912 E(kin)=8070.478 temperature=500.462 | | Etotal =-10098.390 grad(E)=35.338 E(BOND)=2552.256 E(ANGL)=2324.265 | | E(DIHE)=1912.742 E(IMPR)=207.544 E(VDW )=405.957 E(ELEC)=-17593.980 | | E(HARM)=0.000 E(CDIH)=21.973 E(NCS )=0.000 E(NOE )=70.853 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=574.290 E(kin)=52.754 temperature=3.271 | | Etotal =567.955 grad(E)=0.728 E(BOND)=95.414 E(ANGL)=56.597 | | E(DIHE)=103.892 E(IMPR)=15.315 E(VDW )=144.239 E(ELEC)=322.754 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=9.531 | | 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 646240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2538.581 E(kin)=8003.715 temperature=496.322 | | Etotal =-10542.296 grad(E)=35.132 E(BOND)=2487.628 E(ANGL)=2274.713 | | E(DIHE)=1856.718 E(IMPR)=187.434 E(VDW )=197.287 E(ELEC)=-17615.658 | | E(HARM)=0.000 E(CDIH)=23.034 E(NCS )=0.000 E(NOE )=46.548 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2456.370 E(kin)=8081.718 temperature=501.159 | | Etotal =-10538.088 grad(E)=34.916 E(BOND)=2503.315 E(ANGL)=2283.234 | | E(DIHE)=1856.086 E(IMPR)=195.513 E(VDW )=230.994 E(ELEC)=-17688.420 | | E(HARM)=0.000 E(CDIH)=22.522 E(NCS )=0.000 E(NOE )=58.669 | | 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)=72.867 E(kin)=62.577 temperature=3.881 | | Etotal =92.211 grad(E)=0.312 E(BOND)=46.766 E(ANGL)=33.682 | | E(DIHE)=10.641 E(IMPR)=3.714 E(VDW )=44.036 E(ELEC)=32.551 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=6.420 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2040.153 E(kin)=8070.799 temperature=500.482 | | Etotal =-10110.952 grad(E)=35.326 E(BOND)=2550.858 E(ANGL)=2323.093 | | E(DIHE)=1911.123 E(IMPR)=207.200 E(VDW )=400.958 E(ELEC)=-17596.678 | | E(HARM)=0.000 E(CDIH)=21.988 E(NCS )=0.000 E(NOE )=70.505 | | 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 1750 steps ----------------------- | E(kin)+E(total)=570.642 E(kin)=53.093 temperature=3.292 | | Etotal =564.770 grad(E)=0.723 E(BOND)=94.724 E(ANGL)=56.487 | | E(DIHE)=102.847 E(IMPR)=15.240 E(VDW )=145.311 E(ELEC)=318.546 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=9.672 | | 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 646942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2497.681 E(kin)=8081.963 temperature=501.174 | | Etotal =-10579.644 grad(E)=34.787 E(BOND)=2471.100 E(ANGL)=2325.966 | | E(DIHE)=1844.137 E(IMPR)=194.963 E(VDW )=244.890 E(ELEC)=-17740.466 | | E(HARM)=0.000 E(CDIH)=23.250 E(NCS )=0.000 E(NOE )=56.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2509.996 E(kin)=8058.880 temperature=499.743 | | Etotal =-10568.876 grad(E)=34.865 E(BOND)=2495.229 E(ANGL)=2273.281 | | E(DIHE)=1853.020 E(IMPR)=193.726 E(VDW )=228.115 E(ELEC)=-17695.125 | | E(HARM)=0.000 E(CDIH)=21.855 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.695 E(kin)=36.320 temperature=2.252 | | Etotal =41.807 grad(E)=0.260 E(BOND)=37.765 E(ANGL)=33.435 | | E(DIHE)=11.996 E(IMPR)=8.028 E(VDW )=36.755 E(ELEC)=45.545 | | E(HARM)=0.000 E(CDIH)=5.979 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 1800 steps ----------------------------- | E(kin)+E(total)=-2053.204 E(kin)=8070.468 temperature=500.461 | | Etotal =-10123.672 grad(E)=35.313 E(BOND)=2549.313 E(ANGL)=2321.709 | | E(DIHE)=1909.509 E(IMPR)=206.826 E(VDW )=396.157 E(ELEC)=-17599.413 | | E(HARM)=0.000 E(CDIH)=21.985 E(NCS )=0.000 E(NOE )=70.242 | | 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 1800 steps ----------------------- | E(kin)+E(total)=567.948 E(kin)=52.736 temperature=3.270 | | Etotal =561.976 grad(E)=0.718 E(BOND)=94.057 E(ANGL)=56.571 | | E(DIHE)=101.877 E(IMPR)=15.248 E(VDW )=146.196 E(ELEC)=314.599 | | E(HARM)=0.000 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=9.726 | | 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 647897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2356.289 E(kin)=8049.133 temperature=499.138 | | Etotal =-10405.422 grad(E)=35.388 E(BOND)=2529.265 E(ANGL)=2316.827 | | E(DIHE)=1858.265 E(IMPR)=206.029 E(VDW )=216.260 E(ELEC)=-17618.037 | | E(HARM)=0.000 E(CDIH)=19.052 E(NCS )=0.000 E(NOE )=66.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2392.819 E(kin)=8046.723 temperature=498.989 | | Etotal =-10439.542 grad(E)=34.954 E(BOND)=2506.003 E(ANGL)=2327.793 | | E(DIHE)=1856.424 E(IMPR)=205.462 E(VDW )=189.790 E(ELEC)=-17614.914 | | E(HARM)=0.000 E(CDIH)=19.549 E(NCS )=0.000 E(NOE )=70.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.867 E(kin)=43.841 temperature=2.719 | | Etotal =73.428 grad(E)=0.232 E(BOND)=44.568 E(ANGL)=25.079 | | E(DIHE)=14.470 E(IMPR)=8.382 E(VDW )=29.060 E(ELEC)=66.242 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=8.155 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2062.383 E(kin)=8069.826 temperature=500.422 | | Etotal =-10132.209 grad(E)=35.304 E(BOND)=2548.142 E(ANGL)=2321.874 | | E(DIHE)=1908.074 E(IMPR)=206.789 E(VDW )=390.579 E(ELEC)=-17599.832 | | E(HARM)=0.000 E(CDIH)=21.919 E(NCS )=0.000 E(NOE )=70.245 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=563.045 E(kin)=52.656 temperature=3.265 | | Etotal =556.822 grad(E)=0.712 E(BOND)=93.331 E(ANGL)=55.962 | | E(DIHE)=100.887 E(IMPR)=15.105 E(VDW )=148.116 E(ELEC)=310.519 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=9.687 | | 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 649401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2455.754 E(kin)=8026.789 temperature=497.753 | | Etotal =-10482.543 grad(E)=35.071 E(BOND)=2504.163 E(ANGL)=2340.772 | | E(DIHE)=1831.063 E(IMPR)=195.167 E(VDW )=228.732 E(ELEC)=-17670.907 | | E(HARM)=0.000 E(CDIH)=27.883 E(NCS )=0.000 E(NOE )=60.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2361.012 E(kin)=8073.600 temperature=500.656 | | Etotal =-10434.612 grad(E)=35.058 E(BOND)=2504.180 E(ANGL)=2309.392 | | E(DIHE)=1849.957 E(IMPR)=200.238 E(VDW )=191.224 E(ELEC)=-17578.125 | | E(HARM)=0.000 E(CDIH)=21.723 E(NCS )=0.000 E(NOE )=66.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.434 E(kin)=46.039 temperature=2.855 | | Etotal =73.785 grad(E)=0.214 E(BOND)=40.982 E(ANGL)=29.262 | | E(DIHE)=7.934 E(IMPR)=11.233 E(VDW )=37.232 E(ELEC)=76.419 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=10.075 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2070.242 E(kin)=8069.926 temperature=500.428 | | Etotal =-10140.167 grad(E)=35.297 E(BOND)=2546.985 E(ANGL)=2321.545 | | E(DIHE)=1906.545 E(IMPR)=206.616 E(VDW )=385.333 E(ELEC)=-17599.260 | | E(HARM)=0.000 E(CDIH)=21.914 E(NCS )=0.000 E(NOE )=70.154 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=557.707 E(kin)=52.496 temperature=3.255 | | Etotal =551.705 grad(E)=0.704 E(BOND)=92.602 E(ANGL)=55.460 | | E(DIHE)=99.993 E(IMPR)=15.052 E(VDW )=149.719 E(ELEC)=306.677 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=9.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2391.044 E(kin)=8125.649 temperature=503.883 | | Etotal =-10516.693 grad(E)=34.652 E(BOND)=2494.116 E(ANGL)=2304.748 | | E(DIHE)=1840.446 E(IMPR)=194.590 E(VDW )=340.744 E(ELEC)=-17784.454 | | E(HARM)=0.000 E(CDIH)=23.234 E(NCS )=0.000 E(NOE )=69.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2425.929 E(kin)=8056.245 temperature=499.579 | | Etotal =-10482.174 grad(E)=35.026 E(BOND)=2506.480 E(ANGL)=2277.027 | | E(DIHE)=1846.212 E(IMPR)=201.627 E(VDW )=281.759 E(ELEC)=-17677.897 | | E(HARM)=0.000 E(CDIH)=21.537 E(NCS )=0.000 E(NOE )=61.080 | | 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)=19.326 E(kin)=42.193 temperature=2.616 | | Etotal =44.293 grad(E)=0.220 E(BOND)=43.290 E(ANGL)=40.878 | | E(DIHE)=12.283 E(IMPR)=4.604 E(VDW )=37.387 E(ELEC)=46.723 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=3.449 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2079.362 E(kin)=8069.575 temperature=500.406 | | Etotal =-10148.937 grad(E)=35.290 E(BOND)=2545.947 E(ANGL)=2320.404 | | E(DIHE)=1904.998 E(IMPR)=206.488 E(VDW )=382.677 E(ELEC)=-17601.277 | | E(HARM)=0.000 E(CDIH)=21.904 E(NCS )=0.000 E(NOE )=69.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=553.382 E(kin)=52.302 temperature=3.243 | | Etotal =547.308 grad(E)=0.697 E(BOND)=91.893 E(ANGL)=55.582 | | E(DIHE)=99.182 E(IMPR)=14.897 E(VDW )=148.812 E(ELEC)=303.067 | | E(HARM)=0.000 E(CDIH)=5.418 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 650326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2467.877 E(kin)=7987.701 temperature=495.329 | | Etotal =-10455.578 grad(E)=35.131 E(BOND)=2576.667 E(ANGL)=2268.314 | | E(DIHE)=1861.780 E(IMPR)=206.252 E(VDW )=281.770 E(ELEC)=-17720.622 | | E(HARM)=0.000 E(CDIH)=12.434 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2438.551 E(kin)=8070.913 temperature=500.489 | | Etotal =-10509.463 grad(E)=35.065 E(BOND)=2505.948 E(ANGL)=2289.671 | | E(DIHE)=1847.272 E(IMPR)=206.585 E(VDW )=325.441 E(ELEC)=-17774.384 | | E(HARM)=0.000 E(CDIH)=20.160 E(NCS )=0.000 E(NOE )=69.843 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.593 E(kin)=49.040 temperature=3.041 | | Etotal =49.663 grad(E)=0.269 E(BOND)=49.693 E(ANGL)=39.373 | | E(DIHE)=14.895 E(IMPR)=3.832 E(VDW )=27.989 E(ELEC)=29.993 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=6.692 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2088.342 E(kin)=8069.608 temperature=500.408 | | Etotal =-10157.950 grad(E)=35.285 E(BOND)=2544.947 E(ANGL)=2319.635 | | E(DIHE)=1903.555 E(IMPR)=206.491 E(VDW )=381.246 E(ELEC)=-17605.604 | | E(HARM)=0.000 E(CDIH)=21.860 E(NCS )=0.000 E(NOE )=69.919 | | 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 2000 steps ----------------------- | E(kin)+E(total)=549.305 E(kin)=52.224 temperature=3.238 | | Etotal =543.403 grad(E)=0.691 E(BOND)=91.290 E(ANGL)=55.443 | | E(DIHE)=98.376 E(IMPR)=14.722 E(VDW )=147.278 E(ELEC)=300.510 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=9.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5410 SELRPN: 0 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/ps] : -0.01946 -0.01329 0.03718 ang. mom. [amu A/ps] : 10235.83268 -7062.04405 1534.72529 kin. ener. [Kcal/mol] : 0.62627 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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 14498 exclusions, 5050 interactions(1-4) and 9448 GB exclusions NBONDS: found 650388 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)=-1104.463 E(kin)=8012.536 temperature=496.869 | | Etotal =-9116.999 grad(E)=34.608 E(BOND)=2527.256 E(ANGL)=2332.616 | | E(DIHE)=3102.967 E(IMPR)=288.753 E(VDW )=281.770 E(ELEC)=-17720.622 | | E(HARM)=0.000 E(CDIH)=12.434 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 | ------------------------------------------------------------------------------- NBONDS: found 650487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1250.945 E(kin)=8118.909 temperature=503.465 | | Etotal =-9369.854 grad(E)=34.635 E(BOND)=2550.909 E(ANGL)=2197.232 | | E(DIHE)=2951.321 E(IMPR)=246.212 E(VDW )=274.600 E(ELEC)=-17686.668 | | E(HARM)=0.000 E(CDIH)=20.055 E(NCS )=0.000 E(NOE )=76.485 | | 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)=-1169.913 E(kin)=8083.784 temperature=501.287 | | Etotal =-9253.697 grad(E)=35.221 E(BOND)=2524.883 E(ANGL)=2325.621 | | E(DIHE)=2965.114 E(IMPR)=262.014 E(VDW )=277.234 E(ELEC)=-17699.872 | | E(HARM)=0.000 E(CDIH)=21.633 E(NCS )=0.000 E(NOE )=69.676 | | 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)=74.927 E(kin)=59.479 temperature=3.688 | | Etotal =92.264 grad(E)=0.362 E(BOND)=47.161 E(ANGL)=66.786 | | E(DIHE)=50.761 E(IMPR)=12.557 E(VDW )=32.885 E(ELEC)=54.692 | | E(HARM)=0.000 E(CDIH)=6.319 E(NCS )=0.000 E(NOE )=8.676 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1237.913 E(kin)=8121.903 temperature=503.651 | | Etotal =-9359.816 grad(E)=34.933 E(BOND)=2508.196 E(ANGL)=2226.410 | | E(DIHE)=2933.876 E(IMPR)=230.146 E(VDW )=197.762 E(ELEC)=-17536.542 | | E(HARM)=0.000 E(CDIH)=15.285 E(NCS )=0.000 E(NOE )=65.052 | | 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)=-1228.172 E(kin)=8062.441 temperature=499.964 | | Etotal =-9290.614 grad(E)=35.151 E(BOND)=2515.516 E(ANGL)=2275.767 | | E(DIHE)=2935.946 E(IMPR)=235.898 E(VDW )=256.582 E(ELEC)=-17592.020 | | E(HARM)=0.000 E(CDIH)=22.091 E(NCS )=0.000 E(NOE )=59.605 | | 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)=19.947 E(kin)=42.317 temperature=2.624 | | Etotal =45.441 grad(E)=0.268 E(BOND)=46.388 E(ANGL)=38.846 | | E(DIHE)=16.885 E(IMPR)=6.309 E(VDW )=19.204 E(ELEC)=40.256 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=7.109 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1199.043 E(kin)=8073.112 temperature=500.625 | | Etotal =-9272.155 grad(E)=35.186 E(BOND)=2520.200 E(ANGL)=2300.694 | | E(DIHE)=2950.530 E(IMPR)=248.956 E(VDW )=266.908 E(ELEC)=-17645.946 | | E(HARM)=0.000 E(CDIH)=21.862 E(NCS )=0.000 E(NOE )=64.641 | | 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 100 steps ----------------------- | E(kin)+E(total)=62.085 E(kin)=52.708 temperature=3.268 | | Etotal =75.030 grad(E)=0.320 E(BOND)=47.010 E(ANGL)=60.050 | | E(DIHE)=40.541 E(IMPR)=16.409 E(VDW )=28.840 E(ELEC)=72.207 | | E(HARM)=0.000 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=9.395 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1332.337 E(kin)=8087.934 temperature=501.544 | | Etotal =-9420.271 grad(E)=34.928 E(BOND)=2518.117 E(ANGL)=2304.134 | | E(DIHE)=2928.542 E(IMPR)=228.427 E(VDW )=266.341 E(ELEC)=-17751.898 | | E(HARM)=0.000 E(CDIH)=16.693 E(NCS )=0.000 E(NOE )=69.374 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1290.898 E(kin)=8074.241 temperature=500.695 | | Etotal =-9365.139 grad(E)=35.029 E(BOND)=2503.951 E(ANGL)=2289.599 | | E(DIHE)=2929.897 E(IMPR)=237.350 E(VDW )=212.000 E(ELEC)=-17629.948 | | E(HARM)=0.000 E(CDIH)=21.844 E(NCS )=0.000 E(NOE )=70.167 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.668 E(kin)=37.426 temperature=2.321 | | Etotal =53.915 grad(E)=0.205 E(BOND)=28.583 E(ANGL)=41.421 | | E(DIHE)=6.273 E(IMPR)=5.568 E(VDW )=28.616 E(ELEC)=58.609 | | E(HARM)=0.000 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=12.240 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1229.661 E(kin)=8073.489 temperature=500.649 | | Etotal =-9303.150 grad(E)=35.134 E(BOND)=2514.784 E(ANGL)=2296.996 | | E(DIHE)=2943.653 E(IMPR)=245.087 E(VDW )=248.605 E(ELEC)=-17640.613 | | E(HARM)=0.000 E(CDIH)=21.856 E(NCS )=0.000 E(NOE )=66.483 | | 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 150 steps ----------------------- | E(kin)+E(total)=71.074 E(kin)=48.159 temperature=2.986 | | Etotal =81.506 grad(E)=0.296 E(BOND)=42.477 E(ANGL)=54.802 | | E(DIHE)=34.691 E(IMPR)=14.825 E(VDW )=38.697 E(ELEC)=68.395 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=10.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1380.179 E(kin)=8050.054 temperature=499.196 | | Etotal =-9430.233 grad(E)=34.951 E(BOND)=2502.011 E(ANGL)=2288.794 | | E(DIHE)=2910.215 E(IMPR)=247.208 E(VDW )=201.682 E(ELEC)=-17681.157 | | E(HARM)=0.000 E(CDIH)=16.298 E(NCS )=0.000 E(NOE )=84.716 | | 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)=-1325.511 E(kin)=8068.604 temperature=500.346 | | Etotal =-9394.115 grad(E)=34.982 E(BOND)=2506.423 E(ANGL)=2324.120 | | E(DIHE)=2911.103 E(IMPR)=239.552 E(VDW )=250.964 E(ELEC)=-17716.877 | | E(HARM)=0.000 E(CDIH)=17.628 E(NCS )=0.000 E(NOE )=72.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.431 E(kin)=39.999 temperature=2.480 | | Etotal =51.091 grad(E)=0.275 E(BOND)=42.099 E(ANGL)=35.300 | | E(DIHE)=11.297 E(IMPR)=7.124 E(VDW )=24.251 E(ELEC)=58.223 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=5.502 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1253.624 E(kin)=8072.268 temperature=500.573 | | Etotal =-9325.891 grad(E)=35.096 E(BOND)=2512.694 E(ANGL)=2303.777 | | E(DIHE)=2935.515 E(IMPR)=243.703 E(VDW )=249.195 E(ELEC)=-17659.679 | | E(HARM)=0.000 E(CDIH)=20.799 E(NCS )=0.000 E(NOE )=68.105 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=75.494 E(kin)=46.302 temperature=2.871 | | Etotal =84.773 grad(E)=0.299 E(BOND)=42.537 E(ANGL)=51.980 | | E(DIHE)=33.662 E(IMPR)=13.537 E(VDW )=35.653 E(ELEC)=73.800 | | E(HARM)=0.000 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=10.106 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/ps] : -0.00008 0.05920 -0.01122 ang. mom. [amu A/ps] : 170238.95390 212743.14637 26229.51159 kin. ener. [Kcal/mol] : 1.17359 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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)=-1713.315 E(kin)=7600.175 temperature=471.298 | | Etotal =-9313.491 grad(E)=34.476 E(BOND)=2454.391 E(ANGL)=2354.273 | | E(DIHE)=2910.215 E(IMPR)=346.091 E(VDW )=201.682 E(ELEC)=-17681.157 | | E(HARM)=0.000 E(CDIH)=16.298 E(NCS )=0.000 E(NOE )=84.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1949.713 E(kin)=7744.843 temperature=480.269 | | Etotal =-9694.557 grad(E)=34.528 E(BOND)=2546.285 E(ANGL)=2116.932 | | E(DIHE)=2921.108 E(IMPR)=291.238 E(VDW )=162.310 E(ELEC)=-17808.969 | | E(HARM)=0.000 E(CDIH)=22.547 E(NCS )=0.000 E(NOE )=53.992 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1774.072 E(kin)=7693.905 temperature=477.110 | | Etotal =-9467.977 grad(E)=34.867 E(BOND)=2486.402 E(ANGL)=2248.022 | | E(DIHE)=2908.254 E(IMPR)=296.585 E(VDW )=189.024 E(ELEC)=-17682.752 | | E(HARM)=0.000 E(CDIH)=19.908 E(NCS )=0.000 E(NOE )=66.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.134 E(kin)=52.918 temperature=3.282 | | Etotal =114.290 grad(E)=0.305 E(BOND)=36.796 E(ANGL)=47.332 | | E(DIHE)=11.474 E(IMPR)=11.727 E(VDW )=11.247 E(ELEC)=47.584 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=8.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1972.025 E(kin)=7600.716 temperature=471.331 | | Etotal =-9572.741 grad(E)=34.554 E(BOND)=2518.439 E(ANGL)=2132.017 | | E(DIHE)=2922.106 E(IMPR)=290.261 E(VDW )=233.223 E(ELEC)=-17751.061 | | E(HARM)=0.000 E(CDIH)=15.402 E(NCS )=0.000 E(NOE )=66.872 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2046.662 E(kin)=7658.210 temperature=474.897 | | Etotal =-9704.872 grad(E)=34.512 E(BOND)=2458.846 E(ANGL)=2165.220 | | E(DIHE)=2910.165 E(IMPR)=282.306 E(VDW )=195.832 E(ELEC)=-17801.612 | | E(HARM)=0.000 E(CDIH)=17.395 E(NCS )=0.000 E(NOE )=66.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.712 E(kin)=45.095 temperature=2.796 | | Etotal =62.820 grad(E)=0.173 E(BOND)=34.307 E(ANGL)=42.114 | | E(DIHE)=8.482 E(IMPR)=9.187 E(VDW )=37.958 E(ELEC)=34.956 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=6.776 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1910.367 E(kin)=7676.057 temperature=476.003 | | Etotal =-9586.425 grad(E)=34.690 E(BOND)=2472.624 E(ANGL)=2206.621 | | E(DIHE)=2909.210 E(IMPR)=289.446 E(VDW )=192.428 E(ELEC)=-17742.182 | | E(HARM)=0.000 E(CDIH)=18.652 E(NCS )=0.000 E(NOE )=66.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.185 E(kin)=52.302 temperature=3.243 | | Etotal =150.114 grad(E)=0.305 E(BOND)=38.148 E(ANGL)=61.000 | | E(DIHE)=10.135 E(IMPR)=12.725 E(VDW )=28.200 E(ELEC)=72.629 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=7.590 | | 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 649071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2028.574 E(kin)=7767.194 temperature=481.655 | | Etotal =-9795.768 grad(E)=34.501 E(BOND)=2430.705 E(ANGL)=2183.676 | | E(DIHE)=2909.905 E(IMPR)=280.633 E(VDW )=324.085 E(ELEC)=-18012.308 | | E(HARM)=0.000 E(CDIH)=24.787 E(NCS )=0.000 E(NOE )=62.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1943.136 E(kin)=7671.295 temperature=475.708 | | Etotal =-9614.431 grad(E)=34.636 E(BOND)=2471.832 E(ANGL)=2205.652 | | E(DIHE)=2918.117 E(IMPR)=278.631 E(VDW )=273.853 E(ELEC)=-17846.039 | | E(HARM)=0.000 E(CDIH)=21.472 E(NCS )=0.000 E(NOE )=62.051 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.292 E(kin)=47.440 temperature=2.942 | | Etotal =66.409 grad(E)=0.237 E(BOND)=42.487 E(ANGL)=37.397 | | E(DIHE)=9.540 E(IMPR)=4.956 E(VDW )=37.727 E(ELEC)=95.860 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=5.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1921.290 E(kin)=7674.470 temperature=475.905 | | Etotal =-9595.760 grad(E)=34.672 E(BOND)=2472.360 E(ANGL)=2206.298 | | E(DIHE)=2912.179 E(IMPR)=285.841 E(VDW )=219.570 E(ELEC)=-17776.801 | | E(HARM)=0.000 E(CDIH)=19.592 E(NCS )=0.000 E(NOE )=65.202 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.682 E(kin)=50.782 temperature=3.149 | | Etotal =129.101 grad(E)=0.285 E(BOND)=39.649 E(ANGL)=54.287 | | E(DIHE)=10.791 E(IMPR)=11.922 E(VDW )=49.779 E(ELEC)=94.745 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=7.413 | | 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 649606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2052.600 E(kin)=7554.683 temperature=468.477 | | Etotal =-9607.284 grad(E)=34.895 E(BOND)=2542.472 E(ANGL)=2213.523 | | E(DIHE)=2943.744 E(IMPR)=286.133 E(VDW )=252.064 E(ELEC)=-17924.709 | | E(HARM)=0.000 E(CDIH)=15.420 E(NCS )=0.000 E(NOE )=64.069 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2121.923 E(kin)=7659.047 temperature=474.949 | | Etotal =-9780.970 grad(E)=34.429 E(BOND)=2449.057 E(ANGL)=2167.907 | | E(DIHE)=2919.193 E(IMPR)=280.615 E(VDW )=255.820 E(ELEC)=-17938.741 | | E(HARM)=0.000 E(CDIH)=18.831 E(NCS )=0.000 E(NOE )=66.349 | | 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)=43.454 E(kin)=57.156 temperature=3.544 | | Etotal =69.164 grad(E)=0.261 E(BOND)=48.805 E(ANGL)=40.610 | | E(DIHE)=17.799 E(IMPR)=7.701 E(VDW )=36.960 E(ELEC)=50.120 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=5.758 | | 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)=-1971.448 E(kin)=7670.614 temperature=475.666 | | Etotal =-9642.062 grad(E)=34.611 E(BOND)=2466.534 E(ANGL)=2196.700 | | E(DIHE)=2913.932 E(IMPR)=284.534 E(VDW )=228.632 E(ELEC)=-17817.286 | | E(HARM)=0.000 E(CDIH)=19.401 E(NCS )=0.000 E(NOE )=65.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.619 E(kin)=52.872 temperature=3.279 | | Etotal =141.873 grad(E)=0.299 E(BOND)=43.317 E(ANGL)=53.842 | | E(DIHE)=13.258 E(IMPR)=11.249 E(VDW )=49.461 E(ELEC)=110.804 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=7.053 | | 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] : -7.56194 0.08729 -17.86486 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/ps] : 0.06344 0.00786 -0.04643 ang. mom. [amu A/ps] : 93680.24327 167174.11490-175589.65921 kin. ener. [Kcal/mol] : 2.01765 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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)=-2151.219 E(kin)=7332.288 temperature=454.686 | | Etotal =-9483.508 grad(E)=34.427 E(BOND)=2490.180 E(ANGL)=2275.138 | | E(DIHE)=2943.744 E(IMPR)=400.586 E(VDW )=252.064 E(ELEC)=-17924.709 | | E(HARM)=0.000 E(CDIH)=15.420 E(NCS )=0.000 E(NOE )=64.069 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2739.190 E(kin)=7217.706 temperature=447.580 | | Etotal =-9956.896 grad(E)=34.032 E(BOND)=2420.859 E(ANGL)=2098.206 | | E(DIHE)=2901.249 E(IMPR)=296.274 E(VDW )=245.801 E(ELEC)=-18008.244 | | E(HARM)=0.000 E(CDIH)=15.260 E(NCS )=0.000 E(NOE )=73.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2547.592 E(kin)=7327.189 temperature=454.370 | | Etotal =-9874.781 grad(E)=33.933 E(BOND)=2412.137 E(ANGL)=2140.935 | | E(DIHE)=2904.789 E(IMPR)=330.570 E(VDW )=245.564 E(ELEC)=-17995.921 | | E(HARM)=0.000 E(CDIH)=16.462 E(NCS )=0.000 E(NOE )=70.682 | | 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)=199.998 E(kin)=64.719 temperature=4.013 | | Etotal =168.060 grad(E)=0.294 E(BOND)=41.126 E(ANGL)=81.377 | | E(DIHE)=15.091 E(IMPR)=22.890 E(VDW )=41.207 E(ELEC)=92.425 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=10.793 | | 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 649916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2818.717 E(kin)=7252.816 temperature=449.758 | | Etotal =-10071.533 grad(E)=33.713 E(BOND)=2344.697 E(ANGL)=2105.317 | | E(DIHE)=2892.714 E(IMPR)=303.397 E(VDW )=151.356 E(ELEC)=-17955.012 | | E(HARM)=0.000 E(CDIH)=19.561 E(NCS )=0.000 E(NOE )=66.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2786.217 E(kin)=7266.236 temperature=450.590 | | Etotal =-10052.453 grad(E)=33.683 E(BOND)=2377.083 E(ANGL)=2092.505 | | E(DIHE)=2908.659 E(IMPR)=297.191 E(VDW )=191.845 E(ELEC)=-18000.415 | | E(HARM)=0.000 E(CDIH)=17.991 E(NCS )=0.000 E(NOE )=62.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.240 E(kin)=33.925 temperature=2.104 | | Etotal =53.874 grad(E)=0.127 E(BOND)=30.068 E(ANGL)=30.125 | | E(DIHE)=12.697 E(IMPR)=9.412 E(VDW )=41.579 E(ELEC)=35.117 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=2.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2666.905 E(kin)=7296.712 temperature=452.480 | | Etotal =-9963.617 grad(E)=33.808 E(BOND)=2394.610 E(ANGL)=2116.720 | | E(DIHE)=2906.724 E(IMPR)=313.881 E(VDW )=218.705 E(ELEC)=-17998.168 | | E(HARM)=0.000 E(CDIH)=17.226 E(NCS )=0.000 E(NOE )=66.685 | | 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)=187.894 E(kin)=59.988 temperature=3.720 | | Etotal =153.183 grad(E)=0.259 E(BOND)=40.062 E(ANGL)=65.964 | | E(DIHE)=14.079 E(IMPR)=24.183 E(VDW )=49.344 E(ELEC)=69.949 | | E(HARM)=0.000 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=8.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2875.011 E(kin)=7233.328 temperature=448.549 | | Etotal =-10108.339 grad(E)=33.800 E(BOND)=2414.688 E(ANGL)=2062.582 | | E(DIHE)=2878.500 E(IMPR)=301.550 E(VDW )=275.735 E(ELEC)=-18123.932 | | E(HARM)=0.000 E(CDIH)=20.206 E(NCS )=0.000 E(NOE )=62.333 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2845.019 E(kin)=7264.172 temperature=450.462 | | Etotal =-10109.191 grad(E)=33.586 E(BOND)=2377.364 E(ANGL)=2096.315 | | E(DIHE)=2872.433 E(IMPR)=307.502 E(VDW )=254.023 E(ELEC)=-18102.071 | | E(HARM)=0.000 E(CDIH)=16.690 E(NCS )=0.000 E(NOE )=68.553 | | 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)=19.001 E(kin)=32.211 temperature=1.997 | | Etotal =35.606 grad(E)=0.152 E(BOND)=32.180 E(ANGL)=27.052 | | E(DIHE)=9.252 E(IMPR)=9.162 E(VDW )=49.965 E(ELEC)=65.347 | | E(HARM)=0.000 E(CDIH)=2.887 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 150 steps ----------------------------- | E(kin)+E(total)=-2726.276 E(kin)=7285.866 temperature=451.807 | | Etotal =-10012.142 grad(E)=33.734 E(BOND)=2388.862 E(ANGL)=2109.918 | | E(DIHE)=2895.294 E(IMPR)=311.755 E(VDW )=230.477 E(ELEC)=-18032.803 | | E(HARM)=0.000 E(CDIH)=17.048 E(NCS )=0.000 E(NOE )=67.308 | | 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 150 steps ----------------------- | E(kin)+E(total)=175.232 E(kin)=54.591 temperature=3.385 | | Etotal =144.136 grad(E)=0.252 E(BOND)=38.487 E(ANGL)=56.897 | | E(DIHE)=20.542 E(IMPR)=20.661 E(VDW )=52.274 E(ELEC)=84.169 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=8.058 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2847.502 E(kin)=7241.351 temperature=449.047 | | Etotal =-10088.854 grad(E)=33.655 E(BOND)=2388.945 E(ANGL)=2104.058 | | E(DIHE)=2872.089 E(IMPR)=290.373 E(VDW )=263.712 E(ELEC)=-18088.001 | | E(HARM)=0.000 E(CDIH)=21.324 E(NCS )=0.000 E(NOE )=58.646 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2859.997 E(kin)=7253.051 temperature=449.772 | | Etotal =-10113.049 grad(E)=33.514 E(BOND)=2369.725 E(ANGL)=2098.621 | | E(DIHE)=2873.379 E(IMPR)=291.562 E(VDW )=212.592 E(ELEC)=-18044.062 | | E(HARM)=0.000 E(CDIH)=17.722 E(NCS )=0.000 E(NOE )=67.413 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.752 E(kin)=33.004 temperature=2.047 | | Etotal =34.430 grad(E)=0.246 E(BOND)=29.954 E(ANGL)=32.940 | | E(DIHE)=11.032 E(IMPR)=8.305 E(VDW )=50.234 E(ELEC)=47.562 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=9.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2759.706 E(kin)=7277.662 temperature=451.298 | | Etotal =-10037.368 grad(E)=33.679 E(BOND)=2384.078 E(ANGL)=2107.094 | | E(DIHE)=2889.815 E(IMPR)=306.706 E(VDW )=226.006 E(ELEC)=-18035.617 | | E(HARM)=0.000 E(CDIH)=17.216 E(NCS )=0.000 E(NOE )=67.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.516 E(kin)=52.051 temperature=3.228 | | Etotal =133.368 grad(E)=0.268 E(BOND)=37.469 E(ANGL)=52.184 | | E(DIHE)=20.904 E(IMPR)=20.344 E(VDW )=52.348 E(ELEC)=76.828 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=8.501 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/ps] : -0.01626 0.01022 -0.01723 ang. mom. [amu A/ps] : 128378.00921-107837.89726 55451.92657 kin. ener. [Kcal/mol] : 0.21515 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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)=-2990.870 E(kin)=6967.089 temperature=432.039 | | Etotal =-9957.959 grad(E)=33.304 E(BOND)=2344.530 E(ANGL)=2163.220 | | E(DIHE)=2872.089 E(IMPR)=406.522 E(VDW )=263.712 E(ELEC)=-18088.001 | | E(HARM)=0.000 E(CDIH)=21.324 E(NCS )=0.000 E(NOE )=58.646 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3556.829 E(kin)=6874.495 temperature=426.297 | | Etotal =-10431.324 grad(E)=32.681 E(BOND)=2322.300 E(ANGL)=2040.082 | | E(DIHE)=2870.270 E(IMPR)=309.462 E(VDW )=281.497 E(ELEC)=-18328.107 | | E(HARM)=0.000 E(CDIH)=16.557 E(NCS )=0.000 E(NOE )=56.615 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3371.576 E(kin)=6921.871 temperature=429.235 | | Etotal =-10293.448 grad(E)=32.736 E(BOND)=2320.498 E(ANGL)=2011.094 | | E(DIHE)=2873.344 E(IMPR)=332.667 E(VDW )=231.381 E(ELEC)=-18142.743 | | E(HARM)=0.000 E(CDIH)=17.641 E(NCS )=0.000 E(NOE )=62.670 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=187.115 E(kin)=54.971 temperature=3.409 | | Etotal =157.363 grad(E)=0.366 E(BOND)=43.793 E(ANGL)=46.759 | | E(DIHE)=8.435 E(IMPR)=26.585 E(VDW )=42.141 E(ELEC)=87.846 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=5.883 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3629.209 E(kin)=6956.833 temperature=431.403 | | Etotal =-10586.041 grad(E)=32.115 E(BOND)=2195.856 E(ANGL)=2007.647 | | E(DIHE)=2855.989 E(IMPR)=329.696 E(VDW )=291.941 E(ELEC)=-18346.533 | | E(HARM)=0.000 E(CDIH)=13.280 E(NCS )=0.000 E(NOE )=66.083 | | 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)=-3591.187 E(kin)=6863.880 temperature=425.639 | | Etotal =-10455.068 grad(E)=32.478 E(BOND)=2283.035 E(ANGL)=1986.715 | | E(DIHE)=2868.047 E(IMPR)=330.040 E(VDW )=279.995 E(ELEC)=-18288.277 | | E(HARM)=0.000 E(CDIH)=17.397 E(NCS )=0.000 E(NOE )=67.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.915 E(kin)=48.744 temperature=3.023 | | Etotal =53.457 grad(E)=0.265 E(BOND)=34.041 E(ANGL)=32.432 | | E(DIHE)=11.029 E(IMPR)=10.653 E(VDW )=12.726 E(ELEC)=35.859 | | E(HARM)=0.000 E(CDIH)=4.669 E(NCS )=0.000 E(NOE )=7.644 | | 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)=-3481.382 E(kin)=6892.876 temperature=427.437 | | Etotal =-10374.258 grad(E)=32.607 E(BOND)=2301.766 E(ANGL)=1998.905 | | E(DIHE)=2870.696 E(IMPR)=331.354 E(VDW )=255.688 E(ELEC)=-18215.510 | | E(HARM)=0.000 E(CDIH)=17.519 E(NCS )=0.000 E(NOE )=65.325 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.637 E(kin)=59.495 temperature=3.689 | | Etotal =142.620 grad(E)=0.345 E(BOND)=43.465 E(ANGL)=42.044 | | E(DIHE)=10.169 E(IMPR)=20.294 E(VDW )=39.494 E(ELEC)=98.977 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=7.319 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 653596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3815.180 E(kin)=6797.047 temperature=421.495 | | Etotal =-10612.227 grad(E)=32.275 E(BOND)=2243.453 E(ANGL)=1949.977 | | E(DIHE)=2873.312 E(IMPR)=336.627 E(VDW )=327.910 E(ELEC)=-18426.833 | | E(HARM)=0.000 E(CDIH)=13.120 E(NCS )=0.000 E(NOE )=70.206 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3717.496 E(kin)=6872.892 temperature=426.198 | | Etotal =-10590.389 grad(E)=32.319 E(BOND)=2260.792 E(ANGL)=1943.587 | | E(DIHE)=2873.237 E(IMPR)=318.511 E(VDW )=262.473 E(ELEC)=-18336.836 | | E(HARM)=0.000 E(CDIH)=16.715 E(NCS )=0.000 E(NOE )=71.132 | | 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)=65.760 E(kin)=37.142 temperature=2.303 | | Etotal =75.568 grad(E)=0.153 E(BOND)=30.294 E(ANGL)=33.788 | | E(DIHE)=6.122 E(IMPR)=8.725 E(VDW )=22.684 E(ELEC)=69.407 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=5.319 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3560.087 E(kin)=6886.215 temperature=427.024 | | Etotal =-10446.301 grad(E)=32.511 E(BOND)=2288.108 E(ANGL)=1980.466 | | E(DIHE)=2871.543 E(IMPR)=327.073 E(VDW )=257.950 E(ELEC)=-18255.952 | | E(HARM)=0.000 E(CDIH)=17.251 E(NCS )=0.000 E(NOE )=67.261 | | 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 150 steps ----------------------- | E(kin)+E(total)=183.574 E(kin)=53.929 temperature=3.344 | | Etotal =160.762 grad(E)=0.325 E(BOND)=44.028 E(ANGL)=47.318 | | E(DIHE)=9.103 E(IMPR)=18.346 E(VDW )=34.951 E(ELEC)=106.808 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=7.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3765.679 E(kin)=6905.950 temperature=428.248 | | Etotal =-10671.629 grad(E)=32.055 E(BOND)=2222.974 E(ANGL)=1923.160 | | E(DIHE)=2856.867 E(IMPR)=334.642 E(VDW )=405.099 E(ELEC)=-18497.229 | | E(HARM)=0.000 E(CDIH)=19.449 E(NCS )=0.000 E(NOE )=63.409 | | 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)=-3732.531 E(kin)=6849.761 temperature=424.764 | | Etotal =-10582.292 grad(E)=32.277 E(BOND)=2275.023 E(ANGL)=1942.796 | | E(DIHE)=2866.455 E(IMPR)=335.487 E(VDW )=361.670 E(ELEC)=-18451.738 | | E(HARM)=0.000 E(CDIH)=19.810 E(NCS )=0.000 E(NOE )=68.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.484 E(kin)=45.364 temperature=2.813 | | Etotal =50.870 grad(E)=0.203 E(BOND)=38.358 E(ANGL)=25.364 | | E(DIHE)=9.873 E(IMPR)=12.538 E(VDW )=36.943 E(ELEC)=74.334 | | E(HARM)=0.000 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=7.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3603.198 E(kin)=6877.101 temperature=426.459 | | Etotal =-10480.299 grad(E)=32.453 E(BOND)=2284.837 E(ANGL)=1971.048 | | E(DIHE)=2870.271 E(IMPR)=329.176 E(VDW )=283.880 E(ELEC)=-18304.898 | | E(HARM)=0.000 E(CDIH)=17.891 E(NCS )=0.000 E(NOE )=67.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.639 E(kin)=54.267 temperature=3.365 | | Etotal =153.290 grad(E)=0.316 E(BOND)=43.056 E(ANGL)=45.893 | | E(DIHE)=9.559 E(IMPR)=17.465 E(VDW )=57.223 E(ELEC)=130.861 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=7.212 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/ps] : 0.02737 0.02854 0.03382 ang. mom. [amu A/ps] : -48675.69750 -51814.22131-164992.28105 kin. ener. [Kcal/mol] : 0.87533 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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)=-4009.553 E(kin)=6512.788 temperature=403.867 | | Etotal =-10522.341 grad(E)=31.832 E(BOND)=2182.513 E(ANGL)=1979.053 | | E(DIHE)=2856.867 E(IMPR)=468.498 E(VDW )=405.099 E(ELEC)=-18497.229 | | E(HARM)=0.000 E(CDIH)=19.449 E(NCS )=0.000 E(NOE )=63.409 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4418.251 E(kin)=6524.380 temperature=404.586 | | Etotal =-10942.631 grad(E)=31.206 E(BOND)=2148.037 E(ANGL)=1819.053 | | E(DIHE)=2867.016 E(IMPR)=365.081 E(VDW )=327.325 E(ELEC)=-18554.145 | | E(HARM)=0.000 E(CDIH)=19.563 E(NCS )=0.000 E(NOE )=65.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4273.508 E(kin)=6501.155 temperature=403.146 | | Etotal =-10774.663 grad(E)=31.587 E(BOND)=2175.904 E(ANGL)=1887.555 | | E(DIHE)=2868.229 E(IMPR)=376.790 E(VDW )=325.327 E(ELEC)=-18490.635 | | E(HARM)=0.000 E(CDIH)=20.171 E(NCS )=0.000 E(NOE )=61.996 | | 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)=109.977 E(kin)=44.644 temperature=2.768 | | Etotal =88.389 grad(E)=0.245 E(BOND)=32.695 E(ANGL)=41.290 | | E(DIHE)=6.736 E(IMPR)=22.593 E(VDW )=39.931 E(ELEC)=43.149 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=5.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4483.130 E(kin)=6498.342 temperature=402.972 | | Etotal =-10981.472 grad(E)=31.354 E(BOND)=2129.612 E(ANGL)=1872.372 | | E(DIHE)=2877.112 E(IMPR)=345.982 E(VDW )=321.370 E(ELEC)=-18614.087 | | E(HARM)=0.000 E(CDIH)=16.326 E(NCS )=0.000 E(NOE )=69.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4498.349 E(kin)=6458.152 temperature=400.479 | | Etotal =-10956.501 grad(E)=31.344 E(BOND)=2138.392 E(ANGL)=1883.712 | | E(DIHE)=2868.499 E(IMPR)=341.301 E(VDW )=292.584 E(ELEC)=-18562.763 | | E(HARM)=0.000 E(CDIH)=14.937 E(NCS )=0.000 E(NOE )=66.838 | | 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)=26.220 E(kin)=43.921 temperature=2.724 | | Etotal =41.728 grad(E)=0.256 E(BOND)=33.808 E(ANGL)=33.546 | | E(DIHE)=9.859 E(IMPR)=15.581 E(VDW )=17.775 E(ELEC)=42.523 | | E(HARM)=0.000 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=7.764 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4385.929 E(kin)=6479.653 temperature=401.813 | | Etotal =-10865.582 grad(E)=31.466 E(BOND)=2157.148 E(ANGL)=1885.633 | | E(DIHE)=2868.364 E(IMPR)=359.046 E(VDW )=308.956 E(ELEC)=-18526.699 | | E(HARM)=0.000 E(CDIH)=17.554 E(NCS )=0.000 E(NOE )=64.417 | | 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 100 steps ----------------------- | E(kin)+E(total)=137.948 E(kin)=49.228 temperature=3.053 | | Etotal =114.207 grad(E)=0.278 E(BOND)=38.181 E(ANGL)=37.667 | | E(DIHE)=8.444 E(IMPR)=26.296 E(VDW )=34.975 E(ELEC)=55.996 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=7.041 | | 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 656512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4616.286 E(kin)=6441.167 temperature=399.426 | | Etotal =-11057.453 grad(E)=31.420 E(BOND)=2147.816 E(ANGL)=1871.567 | | E(DIHE)=2880.279 E(IMPR)=330.667 E(VDW )=449.220 E(ELEC)=-18818.020 | | E(HARM)=0.000 E(CDIH)=10.441 E(NCS )=0.000 E(NOE )=70.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4549.853 E(kin)=6465.727 temperature=400.949 | | Etotal =-11015.580 grad(E)=31.274 E(BOND)=2152.638 E(ANGL)=1867.709 | | E(DIHE)=2869.156 E(IMPR)=357.934 E(VDW )=360.459 E(ELEC)=-18703.478 | | E(HARM)=0.000 E(CDIH)=14.973 E(NCS )=0.000 E(NOE )=65.029 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.925 E(kin)=36.474 temperature=2.262 | | Etotal =50.935 grad(E)=0.236 E(BOND)=45.222 E(ANGL)=30.415 | | E(DIHE)=8.548 E(IMPR)=12.067 E(VDW )=67.685 E(ELEC)=92.799 | | E(HARM)=0.000 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=7.260 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4440.570 E(kin)=6475.011 temperature=401.525 | | Etotal =-10915.581 grad(E)=31.402 E(BOND)=2155.645 E(ANGL)=1879.659 | | E(DIHE)=2868.628 E(IMPR)=358.675 E(VDW )=326.123 E(ELEC)=-18585.625 | | E(HARM)=0.000 E(CDIH)=16.693 E(NCS )=0.000 E(NOE )=64.621 | | 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 150 steps ----------------------- | E(kin)+E(total)=138.159 E(kin)=45.849 temperature=2.843 | | Etotal =120.665 grad(E)=0.280 E(BOND)=40.719 E(ANGL)=36.409 | | E(DIHE)=8.487 E(IMPR)=22.578 E(VDW )=54.149 E(ELEC)=109.113 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=7.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4747.431 E(kin)=6477.573 temperature=401.684 | | Etotal =-11225.004 grad(E)=31.156 E(BOND)=2092.479 E(ANGL)=1886.224 | | E(DIHE)=2857.054 E(IMPR)=317.310 E(VDW )=405.105 E(ELEC)=-18857.466 | | E(HARM)=0.000 E(CDIH)=14.744 E(NCS )=0.000 E(NOE )=59.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4695.548 E(kin)=6467.635 temperature=401.067 | | Etotal =-11163.183 grad(E)=31.146 E(BOND)=2140.405 E(ANGL)=1834.794 | | E(DIHE)=2865.199 E(IMPR)=312.460 E(VDW )=443.258 E(ELEC)=-18844.335 | | E(HARM)=0.000 E(CDIH)=16.684 E(NCS )=0.000 E(NOE )=68.352 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.701 E(kin)=34.099 temperature=2.114 | | Etotal =44.253 grad(E)=0.171 E(BOND)=27.172 E(ANGL)=24.361 | | E(DIHE)=6.617 E(IMPR)=11.416 E(VDW )=25.113 E(ELEC)=35.967 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=3.618 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4504.315 E(kin)=6473.167 temperature=401.410 | | Etotal =-10977.482 grad(E)=31.338 E(BOND)=2151.835 E(ANGL)=1868.442 | | E(DIHE)=2867.771 E(IMPR)=347.121 E(VDW )=355.407 E(ELEC)=-18650.303 | | E(HARM)=0.000 E(CDIH)=16.691 E(NCS )=0.000 E(NOE )=65.554 | | 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 200 steps ----------------------- | E(kin)+E(total)=163.838 E(kin)=43.330 temperature=2.687 | | Etotal =151.343 grad(E)=0.280 E(BOND)=38.362 E(ANGL)=38.987 | | E(DIHE)=8.196 E(IMPR)=28.555 E(VDW )=70.209 E(ELEC)=147.655 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=6.626 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/ps] : 0.01491 -0.04015 -0.02190 ang. mom. [amu A/ps] : -45622.46335 182048.20923 117889.63363 kin. ener. [Kcal/mol] : 0.74804 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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)=-5114.973 E(kin)=5965.872 temperature=369.952 | | Etotal =-11080.845 grad(E)=30.994 E(BOND)=2053.528 E(ANGL)=1942.411 | | E(DIHE)=2857.054 E(IMPR)=444.234 E(VDW )=405.105 E(ELEC)=-18857.466 | | E(HARM)=0.000 E(CDIH)=14.744 E(NCS )=0.000 E(NOE )=59.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5481.076 E(kin)=6126.476 temperature=379.912 | | Etotal =-11607.552 grad(E)=30.019 E(BOND)=1941.264 E(ANGL)=1730.629 | | E(DIHE)=2870.278 E(IMPR)=341.016 E(VDW )=423.424 E(ELEC)=-19002.656 | | E(HARM)=0.000 E(CDIH)=17.483 E(NCS )=0.000 E(NOE )=71.010 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5318.446 E(kin)=6095.847 temperature=378.012 | | Etotal =-11414.294 grad(E)=30.237 E(BOND)=2035.318 E(ANGL)=1773.500 | | E(DIHE)=2879.032 E(IMPR)=348.002 E(VDW )=343.922 E(ELEC)=-18875.135 | | E(HARM)=0.000 E(CDIH)=16.209 E(NCS )=0.000 E(NOE )=64.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.341 E(kin)=48.875 temperature=3.031 | | Etotal =120.369 grad(E)=0.415 E(BOND)=44.449 E(ANGL)=44.898 | | E(DIHE)=8.508 E(IMPR)=26.917 E(VDW )=52.459 E(ELEC)=68.961 | | E(HARM)=0.000 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=3.748 | | 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 657882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5745.449 E(kin)=6069.985 temperature=376.409 | | Etotal =-11815.433 grad(E)=29.693 E(BOND)=1942.034 E(ANGL)=1695.931 | | E(DIHE)=2859.301 E(IMPR)=321.379 E(VDW )=439.480 E(ELEC)=-19169.200 | | E(HARM)=0.000 E(CDIH)=18.589 E(NCS )=0.000 E(NOE )=77.052 | | 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)=-5596.264 E(kin)=6077.112 temperature=376.850 | | Etotal =-11673.376 grad(E)=29.935 E(BOND)=2020.015 E(ANGL)=1718.218 | | E(DIHE)=2871.643 E(IMPR)=335.755 E(VDW )=415.302 E(ELEC)=-19117.530 | | E(HARM)=0.000 E(CDIH)=15.350 E(NCS )=0.000 E(NOE )=67.870 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.773 E(kin)=30.484 temperature=1.890 | | Etotal =93.961 grad(E)=0.252 E(BOND)=33.485 E(ANGL)=39.755 | | E(DIHE)=5.413 E(IMPR)=11.096 E(VDW )=18.087 E(ELEC)=62.221 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=6.516 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5457.355 E(kin)=6086.480 temperature=377.431 | | Etotal =-11543.835 grad(E)=30.086 E(BOND)=2027.667 E(ANGL)=1745.859 | | E(DIHE)=2875.337 E(IMPR)=341.878 E(VDW )=379.612 E(ELEC)=-18996.332 | | E(HARM)=0.000 E(CDIH)=15.780 E(NCS )=0.000 E(NOE )=66.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.931 E(kin)=41.795 temperature=2.592 | | Etotal =168.640 grad(E)=0.375 E(BOND)=40.087 E(ANGL)=50.618 | | E(DIHE)=8.031 E(IMPR)=21.478 E(VDW )=53.040 E(ELEC)=137.849 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=5.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5708.317 E(kin)=6106.536 temperature=378.675 | | Etotal =-11814.853 grad(E)=29.214 E(BOND)=1928.286 E(ANGL)=1668.181 | | E(DIHE)=2852.560 E(IMPR)=332.201 E(VDW )=439.940 E(ELEC)=-19115.241 | | E(HARM)=0.000 E(CDIH)=12.725 E(NCS )=0.000 E(NOE )=66.495 | | 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)=-5718.342 E(kin)=6042.761 temperature=374.720 | | Etotal =-11761.103 grad(E)=29.798 E(BOND)=1997.611 E(ANGL)=1700.425 | | E(DIHE)=2863.370 E(IMPR)=340.177 E(VDW )=437.681 E(ELEC)=-19179.985 | | E(HARM)=0.000 E(CDIH)=16.245 E(NCS )=0.000 E(NOE )=63.372 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.944 E(kin)=40.852 temperature=2.533 | | Etotal =41.578 grad(E)=0.318 E(BOND)=38.037 E(ANGL)=37.293 | | E(DIHE)=7.441 E(IMPR)=9.335 E(VDW )=12.929 E(ELEC)=32.040 | | E(HARM)=0.000 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=6.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5544.351 E(kin)=6071.907 temperature=376.528 | | Etotal =-11616.258 grad(E)=29.990 E(BOND)=2017.648 E(ANGL)=1730.714 | | E(DIHE)=2871.348 E(IMPR)=341.311 E(VDW )=398.969 E(ELEC)=-19057.550 | | E(HARM)=0.000 E(CDIH)=15.935 E(NCS )=0.000 E(NOE )=65.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.863 E(kin)=46.320 temperature=2.872 | | Etotal =173.280 grad(E)=0.382 E(BOND)=41.885 E(ANGL)=51.288 | | E(DIHE)=9.658 E(IMPR)=18.364 E(VDW )=51.774 E(ELEC)=143.198 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=5.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5772.579 E(kin)=6118.100 temperature=379.392 | | Etotal =-11890.679 grad(E)=29.366 E(BOND)=1964.294 E(ANGL)=1658.322 | | E(DIHE)=2878.179 E(IMPR)=319.423 E(VDW )=481.092 E(ELEC)=-19265.215 | | E(HARM)=0.000 E(CDIH)=16.292 E(NCS )=0.000 E(NOE )=56.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5747.196 E(kin)=6055.935 temperature=375.537 | | Etotal =-11803.131 grad(E)=29.781 E(BOND)=2005.648 E(ANGL)=1699.897 | | E(DIHE)=2855.236 E(IMPR)=323.347 E(VDW )=497.231 E(ELEC)=-19266.464 | | E(HARM)=0.000 E(CDIH)=16.800 E(NCS )=0.000 E(NOE )=65.173 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.980 E(kin)=43.529 temperature=2.699 | | Etotal =49.601 grad(E)=0.267 E(BOND)=36.261 E(ANGL)=33.956 | | E(DIHE)=5.854 E(IMPR)=8.944 E(VDW )=43.318 E(ELEC)=56.111 | | E(HARM)=0.000 E(CDIH)=4.557 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5595.062 E(kin)=6067.914 temperature=376.280 | | Etotal =-11662.976 grad(E)=29.938 E(BOND)=2014.648 E(ANGL)=1723.010 | | E(DIHE)=2867.320 E(IMPR)=336.820 E(VDW )=423.534 E(ELEC)=-19109.778 | | E(HARM)=0.000 E(CDIH)=16.151 E(NCS )=0.000 E(NOE )=65.318 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=184.737 E(kin)=46.159 temperature=2.862 | | Etotal =172.286 grad(E)=0.368 E(BOND)=40.884 E(ANGL)=49.388 | | E(DIHE)=11.278 E(IMPR)=18.260 E(VDW )=65.498 E(ELEC)=156.044 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=6.013 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/ps] : -0.02386 -0.01859 0.01067 ang. mom. [amu A/ps] : 189772.06143 -69237.05162-164615.17569 kin. ener. [Kcal/mol] : 0.33251 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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)=-5975.698 E(kin)=5771.570 temperature=357.903 | | Etotal =-11747.268 grad(E)=29.287 E(BOND)=1929.773 E(ANGL)=1708.485 | | E(DIHE)=2878.179 E(IMPR)=447.192 E(VDW )=481.092 E(ELEC)=-19265.215 | | E(HARM)=0.000 E(CDIH)=16.292 E(NCS )=0.000 E(NOE )=56.934 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 662010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6463.166 E(kin)=5642.534 temperature=349.902 | | Etotal =-12105.700 grad(E)=29.074 E(BOND)=1951.469 E(ANGL)=1631.447 | | E(DIHE)=2873.046 E(IMPR)=345.875 E(VDW )=453.355 E(ELEC)=-19446.947 | | E(HARM)=0.000 E(CDIH)=18.891 E(NCS )=0.000 E(NOE )=67.164 | | 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)=-6280.852 E(kin)=5702.175 temperature=353.600 | | Etotal =-11983.027 grad(E)=29.242 E(BOND)=1985.615 E(ANGL)=1663.964 | | E(DIHE)=2860.153 E(IMPR)=356.205 E(VDW )=476.825 E(ELEC)=-19406.249 | | E(HARM)=0.000 E(CDIH)=16.494 E(NCS )=0.000 E(NOE )=63.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.619 E(kin)=42.023 temperature=2.606 | | Etotal =129.329 grad(E)=0.268 E(BOND)=34.813 E(ANGL)=41.177 | | E(DIHE)=7.078 E(IMPR)=27.290 E(VDW )=16.027 E(ELEC)=45.108 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=3.952 | | 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 662960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6640.142 E(kin)=5640.354 temperature=349.767 | | Etotal =-12280.497 grad(E)=29.015 E(BOND)=1930.937 E(ANGL)=1638.957 | | E(DIHE)=2849.707 E(IMPR)=323.370 E(VDW )=515.868 E(ELEC)=-19618.514 | | E(HARM)=0.000 E(CDIH)=15.155 E(NCS )=0.000 E(NOE )=64.022 | | 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)=-6537.408 E(kin)=5666.072 temperature=351.361 | | Etotal =-12203.480 grad(E)=28.913 E(BOND)=1956.716 E(ANGL)=1628.948 | | E(DIHE)=2860.688 E(IMPR)=337.239 E(VDW )=525.622 E(ELEC)=-19595.857 | | E(HARM)=0.000 E(CDIH)=17.182 E(NCS )=0.000 E(NOE )=65.982 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.535 E(kin)=25.452 temperature=1.578 | | Etotal =59.759 grad(E)=0.189 E(BOND)=25.684 E(ANGL)=39.404 | | E(DIHE)=8.290 E(IMPR)=12.088 E(VDW )=34.446 E(ELEC)=67.681 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=7.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6409.130 E(kin)=5684.123 temperature=352.481 | | Etotal =-12093.254 grad(E)=29.077 E(BOND)=1971.165 E(ANGL)=1646.456 | | E(DIHE)=2860.420 E(IMPR)=346.722 E(VDW )=501.223 E(ELEC)=-19501.053 | | E(HARM)=0.000 E(CDIH)=16.838 E(NCS )=0.000 E(NOE )=64.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.368 E(kin)=39.150 temperature=2.428 | | Etotal =149.327 grad(E)=0.285 E(BOND)=33.832 E(ANGL)=43.939 | | E(DIHE)=7.712 E(IMPR)=23.138 E(VDW )=36.290 E(ELEC)=110.885 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=6.026 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 664136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6714.073 E(kin)=5634.173 temperature=349.383 | | Etotal =-12348.246 grad(E)=28.855 E(BOND)=1924.350 E(ANGL)=1589.134 | | E(DIHE)=2847.378 E(IMPR)=310.932 E(VDW )=564.878 E(ELEC)=-19679.635 | | E(HARM)=0.000 E(CDIH)=22.612 E(NCS )=0.000 E(NOE )=72.106 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6676.978 E(kin)=5653.407 temperature=350.576 | | Etotal =-12330.385 grad(E)=28.742 E(BOND)=1949.547 E(ANGL)=1613.472 | | E(DIHE)=2856.435 E(IMPR)=325.943 E(VDW )=514.748 E(ELEC)=-19670.315 | | E(HARM)=0.000 E(CDIH)=14.948 E(NCS )=0.000 E(NOE )=64.838 | | 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)=36.090 E(kin)=34.701 temperature=2.152 | | Etotal =48.956 grad(E)=0.233 E(BOND)=34.751 E(ANGL)=29.920 | | E(DIHE)=4.669 E(IMPR)=12.358 E(VDW )=16.835 E(ELEC)=32.537 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=4.679 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6498.413 E(kin)=5673.885 temperature=351.846 | | Etotal =-12172.297 grad(E)=28.966 E(BOND)=1963.959 E(ANGL)=1635.461 | | E(DIHE)=2859.092 E(IMPR)=339.796 E(VDW )=505.732 E(ELEC)=-19557.474 | | E(HARM)=0.000 E(CDIH)=16.208 E(NCS )=0.000 E(NOE )=64.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=189.016 E(kin)=40.409 temperature=2.506 | | Etotal =167.811 grad(E)=0.312 E(BOND)=35.630 E(ANGL)=42.746 | | E(DIHE)=7.103 E(IMPR)=22.445 E(VDW )=31.829 E(ELEC)=122.133 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=5.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6770.266 E(kin)=5669.668 temperature=351.584 | | Etotal =-12439.933 grad(E)=28.441 E(BOND)=1945.629 E(ANGL)=1593.366 | | E(DIHE)=2854.785 E(IMPR)=292.754 E(VDW )=569.635 E(ELEC)=-19763.900 | | E(HARM)=0.000 E(CDIH)=14.894 E(NCS )=0.000 E(NOE )=52.905 | | 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)=-6712.673 E(kin)=5650.978 temperature=350.425 | | Etotal =-12363.651 grad(E)=28.785 E(BOND)=1949.622 E(ANGL)=1614.321 | | E(DIHE)=2852.752 E(IMPR)=313.632 E(VDW )=552.347 E(ELEC)=-19734.487 | | E(HARM)=0.000 E(CDIH)=16.891 E(NCS )=0.000 E(NOE )=71.270 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.646 E(kin)=33.572 temperature=2.082 | | Etotal =45.775 grad(E)=0.188 E(BOND)=22.410 E(ANGL)=28.359 | | E(DIHE)=8.441 E(IMPR)=14.203 E(VDW )=11.012 E(ELEC)=34.480 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=10.056 | | 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)=-6551.978 E(kin)=5668.158 temperature=351.491 | | Etotal =-12220.136 grad(E)=28.920 E(BOND)=1960.375 E(ANGL)=1630.176 | | E(DIHE)=2857.507 E(IMPR)=333.255 E(VDW )=517.385 E(ELEC)=-19601.727 | | E(HARM)=0.000 E(CDIH)=16.379 E(NCS )=0.000 E(NOE )=66.514 | | 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 200 steps ----------------------- | E(kin)+E(total)=188.664 E(kin)=40.060 temperature=2.484 | | Etotal =168.848 grad(E)=0.296 E(BOND)=33.410 E(ANGL)=40.685 | | E(DIHE)=7.949 E(IMPR)=23.592 E(VDW )=34.606 E(ELEC)=131.756 | | E(HARM)=0.000 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=7.514 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/ps] : -0.01401 0.00273 0.07351 ang. mom. [amu A/ps] : -9731.73312 119558.10728 72704.67628 kin. ener. [Kcal/mol] : 1.81252 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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)=-7088.806 E(kin)=5217.941 temperature=323.572 | | Etotal =-12306.748 grad(E)=28.431 E(BOND)=1911.447 E(ANGL)=1643.632 | | E(DIHE)=2854.785 E(IMPR)=409.855 E(VDW )=569.635 E(ELEC)=-19763.900 | | E(HARM)=0.000 E(CDIH)=14.894 E(NCS )=0.000 E(NOE )=52.905 | | 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 666987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7493.328 E(kin)=5326.515 temperature=330.305 | | Etotal =-12819.842 grad(E)=27.964 E(BOND)=1884.141 E(ANGL)=1487.035 | | E(DIHE)=2866.290 E(IMPR)=312.228 E(VDW )=561.844 E(ELEC)=-20004.846 | | E(HARM)=0.000 E(CDIH)=11.396 E(NCS )=0.000 E(NOE )=62.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7307.214 E(kin)=5293.019 temperature=328.228 | | Etotal =-12600.233 grad(E)=28.241 E(BOND)=1886.695 E(ANGL)=1563.133 | | E(DIHE)=2866.518 E(IMPR)=333.356 E(VDW )=525.376 E(ELEC)=-19856.683 | | E(HARM)=0.000 E(CDIH)=14.414 E(NCS )=0.000 E(NOE )=66.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.096 E(kin)=43.941 temperature=2.725 | | Etotal =131.822 grad(E)=0.340 E(BOND)=37.225 E(ANGL)=46.519 | | E(DIHE)=7.619 E(IMPR)=30.442 E(VDW )=28.839 E(ELEC)=52.248 | | E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=6.672 | | 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 668155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7642.025 E(kin)=5257.749 temperature=326.041 | | Etotal =-12899.774 grad(E)=27.847 E(BOND)=1868.900 E(ANGL)=1518.099 | | E(DIHE)=2872.974 E(IMPR)=304.917 E(VDW )=700.932 E(ELEC)=-20238.097 | | E(HARM)=0.000 E(CDIH)=12.423 E(NCS )=0.000 E(NOE )=60.079 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7581.562 E(kin)=5258.107 temperature=326.063 | | Etotal =-12839.668 grad(E)=27.885 E(BOND)=1861.899 E(ANGL)=1503.244 | | E(DIHE)=2864.381 E(IMPR)=322.986 E(VDW )=656.746 E(ELEC)=-20132.261 | | E(HARM)=0.000 E(CDIH)=16.182 E(NCS )=0.000 E(NOE )=67.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.579 E(kin)=35.085 temperature=2.176 | | Etotal =48.169 grad(E)=0.222 E(BOND)=29.287 E(ANGL)=26.047 | | E(DIHE)=7.385 E(IMPR)=9.946 E(VDW )=38.341 E(ELEC)=69.511 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=6.068 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7444.388 E(kin)=5275.563 temperature=327.145 | | Etotal =-12719.951 grad(E)=28.063 E(BOND)=1874.297 E(ANGL)=1533.189 | | E(DIHE)=2865.449 E(IMPR)=328.171 E(VDW )=591.061 E(ELEC)=-19994.472 | | E(HARM)=0.000 E(CDIH)=15.298 E(NCS )=0.000 E(NOE )=67.057 | | 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)=168.577 E(kin)=43.423 temperature=2.693 | | Etotal =155.502 grad(E)=0.338 E(BOND)=35.713 E(ANGL)=48.145 | | E(DIHE)=7.578 E(IMPR)=23.231 E(VDW )=73.928 E(ELEC)=150.886 | | E(HARM)=0.000 E(CDIH)=3.623 E(NCS )=0.000 E(NOE )=6.378 | | 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 669859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7725.803 E(kin)=5273.011 temperature=326.987 | | Etotal =-12998.814 grad(E)=27.577 E(BOND)=1800.641 E(ANGL)=1497.204 | | E(DIHE)=2853.492 E(IMPR)=312.642 E(VDW )=581.497 E(ELEC)=-20138.007 | | E(HARM)=0.000 E(CDIH)=17.268 E(NCS )=0.000 E(NOE )=76.449 | | 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)=-7692.380 E(kin)=5251.174 temperature=325.633 | | Etotal =-12943.554 grad(E)=27.767 E(BOND)=1854.344 E(ANGL)=1500.790 | | E(DIHE)=2864.266 E(IMPR)=306.770 E(VDW )=675.375 E(ELEC)=-20227.683 | | E(HARM)=0.000 E(CDIH)=15.689 E(NCS )=0.000 E(NOE )=66.896 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.373 E(kin)=25.540 temperature=1.584 | | Etotal =38.912 grad(E)=0.130 E(BOND)=26.332 E(ANGL)=29.367 | | E(DIHE)=7.431 E(IMPR)=10.076 E(VDW )=33.361 E(ELEC)=35.699 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=7.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7527.052 E(kin)=5267.433 temperature=326.641 | | Etotal =-12794.485 grad(E)=27.964 E(BOND)=1867.646 E(ANGL)=1522.389 | | E(DIHE)=2865.055 E(IMPR)=321.037 E(VDW )=619.166 E(ELEC)=-20072.209 | | E(HARM)=0.000 E(CDIH)=15.428 E(NCS )=0.000 E(NOE )=67.003 | | 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 150 steps ----------------------- | E(kin)+E(total)=181.613 E(kin)=40.083 temperature=2.486 | | Etotal =166.542 grad(E)=0.318 E(BOND)=34.204 E(ANGL)=45.453 | | E(DIHE)=7.550 E(IMPR)=22.258 E(VDW )=74.795 E(ELEC)=166.399 | | E(HARM)=0.000 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=6.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7681.101 E(kin)=5151.587 temperature=319.457 | | Etotal =-12832.688 grad(E)=28.147 E(BOND)=1868.449 E(ANGL)=1576.299 | | E(DIHE)=2846.061 E(IMPR)=311.674 E(VDW )=590.737 E(ELEC)=-20107.416 | | E(HARM)=0.000 E(CDIH)=14.307 E(NCS )=0.000 E(NOE )=67.201 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7708.742 E(kin)=5233.627 temperature=324.545 | | Etotal =-12942.368 grad(E)=27.745 E(BOND)=1839.725 E(ANGL)=1507.752 | | E(DIHE)=2858.727 E(IMPR)=293.829 E(VDW )=591.276 E(ELEC)=-20115.898 | | E(HARM)=0.000 E(CDIH)=14.582 E(NCS )=0.000 E(NOE )=67.639 | | 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)=16.678 E(kin)=27.492 temperature=1.705 | | Etotal =33.492 grad(E)=0.201 E(BOND)=26.794 E(ANGL)=24.483 | | E(DIHE)=7.659 E(IMPR)=13.512 E(VDW )=19.816 E(ELEC)=24.690 | | E(HARM)=0.000 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=3.230 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7572.474 E(kin)=5258.982 temperature=326.117 | | Etotal =-12831.456 grad(E)=27.909 E(BOND)=1860.666 E(ANGL)=1518.730 | | E(DIHE)=2863.473 E(IMPR)=314.235 E(VDW )=612.193 E(ELEC)=-20083.131 | | E(HARM)=0.000 E(CDIH)=15.217 E(NCS )=0.000 E(NOE )=67.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.059 E(kin)=40.103 temperature=2.487 | | Etotal =158.692 grad(E)=0.308 E(BOND)=34.685 E(ANGL)=41.708 | | E(DIHE)=8.058 E(IMPR)=23.580 E(VDW )=66.631 E(ELEC)=145.866 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=6.011 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/ps] : 0.02250 0.00435 -0.01997 ang. mom. [amu A/ps] : 191208.25126-169235.56040 201994.77011 kin. ener. [Kcal/mol] : 0.29867 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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)=-7866.130 E(kin)=4829.437 temperature=299.480 | | Etotal =-12695.568 grad(E)=28.268 E(BOND)=1834.462 E(ANGL)=1625.234 | | E(DIHE)=2846.061 E(IMPR)=433.846 E(VDW )=590.737 E(ELEC)=-20107.416 | | E(HARM)=0.000 E(CDIH)=14.307 E(NCS )=0.000 E(NOE )=67.201 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 672621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8512.527 E(kin)=4858.182 temperature=301.263 | | Etotal =-13370.709 grad(E)=27.100 E(BOND)=1754.716 E(ANGL)=1446.951 | | E(DIHE)=2869.223 E(IMPR)=286.901 E(VDW )=755.037 E(ELEC)=-20565.433 | | E(HARM)=0.000 E(CDIH)=16.495 E(NCS )=0.000 E(NOE )=65.401 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8241.518 E(kin)=4917.305 temperature=304.929 | | Etotal =-13158.823 grad(E)=27.399 E(BOND)=1791.194 E(ANGL)=1477.288 | | E(DIHE)=2866.020 E(IMPR)=314.039 E(VDW )=662.433 E(ELEC)=-20350.625 | | E(HARM)=0.000 E(CDIH)=15.631 E(NCS )=0.000 E(NOE )=65.198 | | 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)=195.853 E(kin)=37.946 temperature=2.353 | | Etotal =173.154 grad(E)=0.288 E(BOND)=26.776 E(ANGL)=42.152 | | E(DIHE)=8.479 E(IMPR)=29.563 E(VDW )=39.746 E(ELEC)=142.128 | | E(HARM)=0.000 E(CDIH)=3.095 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 672955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8608.680 E(kin)=4822.596 temperature=299.056 | | Etotal =-13431.276 grad(E)=27.064 E(BOND)=1793.527 E(ANGL)=1427.896 | | E(DIHE)=2862.984 E(IMPR)=273.236 E(VDW )=733.116 E(ELEC)=-20595.878 | | E(HARM)=0.000 E(CDIH)=14.956 E(NCS )=0.000 E(NOE )=58.885 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8566.856 E(kin)=4849.311 temperature=300.713 | | Etotal =-13416.167 grad(E)=26.922 E(BOND)=1762.119 E(ANGL)=1407.009 | | E(DIHE)=2865.356 E(IMPR)=299.070 E(VDW )=756.664 E(ELEC)=-20589.737 | | E(HARM)=0.000 E(CDIH)=15.858 E(NCS )=0.000 E(NOE )=67.495 | | 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)=25.917 E(kin)=26.779 temperature=1.661 | | Etotal =34.436 grad(E)=0.143 E(BOND)=32.194 E(ANGL)=25.246 | | E(DIHE)=5.294 E(IMPR)=15.504 E(VDW )=18.914 E(ELEC)=22.485 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=3.962 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8404.187 E(kin)=4883.308 temperature=302.821 | | Etotal =-13287.495 grad(E)=27.160 E(BOND)=1776.656 E(ANGL)=1442.148 | | E(DIHE)=2865.688 E(IMPR)=306.555 E(VDW )=709.549 E(ELEC)=-20470.181 | | E(HARM)=0.000 E(CDIH)=15.744 E(NCS )=0.000 E(NOE )=66.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=214.421 E(kin)=47.269 temperature=2.931 | | Etotal =179.278 grad(E)=0.330 E(BOND)=32.986 E(ANGL)=49.415 | | E(DIHE)=7.076 E(IMPR)=24.763 E(VDW )=56.468 E(ELEC)=156.993 | | E(HARM)=0.000 E(CDIH)=3.135 E(NCS )=0.000 E(NOE )=6.194 | | 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 673347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8630.276 E(kin)=4830.698 temperature=299.559 | | Etotal =-13460.974 grad(E)=26.810 E(BOND)=1761.483 E(ANGL)=1377.047 | | E(DIHE)=2860.414 E(IMPR)=285.497 E(VDW )=621.579 E(ELEC)=-20449.613 | | E(HARM)=0.000 E(CDIH)=19.242 E(NCS )=0.000 E(NOE )=63.377 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8617.053 E(kin)=4840.310 temperature=300.155 | | Etotal =-13457.362 grad(E)=26.803 E(BOND)=1745.731 E(ANGL)=1414.857 | | E(DIHE)=2863.425 E(IMPR)=293.159 E(VDW )=693.385 E(ELEC)=-20549.927 | | E(HARM)=0.000 E(CDIH)=15.246 E(NCS )=0.000 E(NOE )=66.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.543 E(kin)=24.917 temperature=1.545 | | Etotal =27.349 grad(E)=0.214 E(BOND)=23.483 E(ANGL)=21.529 | | E(DIHE)=2.977 E(IMPR)=15.641 E(VDW )=40.297 E(ELEC)=48.337 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=7.501 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8475.142 E(kin)=4868.975 temperature=301.932 | | Etotal =-13344.117 grad(E)=27.041 E(BOND)=1766.348 E(ANGL)=1433.051 | | E(DIHE)=2864.934 E(IMPR)=302.089 E(VDW )=704.161 E(ELEC)=-20496.763 | | E(HARM)=0.000 E(CDIH)=15.578 E(NCS )=0.000 E(NOE )=66.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=201.903 E(kin)=45.906 temperature=2.847 | | Etotal =167.596 grad(E)=0.341 E(BOND)=33.492 E(ANGL)=44.135 | | E(DIHE)=6.122 E(IMPR)=23.026 E(VDW )=52.202 E(ELEC)=136.467 | | E(HARM)=0.000 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=6.661 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 674249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8584.850 E(kin)=4878.144 temperature=302.501 | | Etotal =-13462.994 grad(E)=26.433 E(BOND)=1737.537 E(ANGL)=1393.232 | | E(DIHE)=2862.937 E(IMPR)=303.579 E(VDW )=640.645 E(ELEC)=-20465.608 | | E(HARM)=0.000 E(CDIH)=10.212 E(NCS )=0.000 E(NOE )=54.473 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8591.165 E(kin)=4832.813 temperature=299.690 | | Etotal =-13423.978 grad(E)=26.797 E(BOND)=1737.376 E(ANGL)=1407.153 | | E(DIHE)=2860.673 E(IMPR)=301.152 E(VDW )=625.811 E(ELEC)=-20433.950 | | E(HARM)=0.000 E(CDIH)=16.053 E(NCS )=0.000 E(NOE )=61.755 | | 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)=28.155 E(kin)=30.404 temperature=1.885 | | Etotal =39.506 grad(E)=0.322 E(BOND)=22.344 E(ANGL)=25.305 | | E(DIHE)=7.603 E(IMPR)=9.790 E(VDW )=11.870 E(ELEC)=24.339 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=3.483 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8504.148 E(kin)=4859.935 temperature=301.372 | | Etotal =-13364.082 grad(E)=26.980 E(BOND)=1759.105 E(ANGL)=1426.577 | | E(DIHE)=2863.868 E(IMPR)=301.855 E(VDW )=684.573 E(ELEC)=-20481.060 | | E(HARM)=0.000 E(CDIH)=15.697 E(NCS )=0.000 E(NOE )=65.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.471 E(kin)=45.352 temperature=2.812 | | Etotal =150.507 grad(E)=0.352 E(BOND)=33.518 E(ANGL)=41.794 | | E(DIHE)=6.779 E(IMPR)=20.537 E(VDW )=56.834 E(ELEC)=121.882 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=6.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/ps] : 0.02133 0.00737 -0.01390 ang. mom. [amu A/ps] :-115846.38490 -31645.50534-189378.28292 kin. ener. [Kcal/mol] : 0.22713 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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)=-8894.291 E(kin)=4457.275 temperature=276.402 | | Etotal =-13351.567 grad(E)=26.650 E(BOND)=1707.409 E(ANGL)=1438.286 | | E(DIHE)=2862.937 E(IMPR)=400.079 E(VDW )=640.645 E(ELEC)=-20465.608 | | E(HARM)=0.000 E(CDIH)=10.212 E(NCS )=0.000 E(NOE )=54.473 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 676016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9399.483 E(kin)=4444.851 temperature=275.632 | | Etotal =-13844.334 grad(E)=26.078 E(BOND)=1666.248 E(ANGL)=1302.042 | | E(DIHE)=2862.872 E(IMPR)=303.330 E(VDW )=680.239 E(ELEC)=-20737.769 | | E(HARM)=0.000 E(CDIH)=12.858 E(NCS )=0.000 E(NOE )=65.847 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9218.984 E(kin)=4496.454 temperature=278.832 | | Etotal =-13715.438 grad(E)=26.315 E(BOND)=1674.173 E(ANGL)=1337.297 | | E(DIHE)=2867.871 E(IMPR)=312.057 E(VDW )=658.705 E(ELEC)=-20643.874 | | E(HARM)=0.000 E(CDIH)=14.397 E(NCS )=0.000 E(NOE )=63.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.611 E(kin)=52.440 temperature=3.252 | | Etotal =133.607 grad(E)=0.432 E(BOND)=24.587 E(ANGL)=44.444 | | E(DIHE)=7.343 E(IMPR)=22.818 E(VDW )=12.130 E(ELEC)=80.164 | | E(HARM)=0.000 E(CDIH)=3.370 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 | ------------------------------------------------------------------------------- NBONDS: found 676259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9515.465 E(kin)=4424.319 temperature=274.358 | | Etotal =-13939.784 grad(E)=26.137 E(BOND)=1691.598 E(ANGL)=1331.524 | | E(DIHE)=2862.803 E(IMPR)=278.692 E(VDW )=812.730 E(ELEC)=-20992.885 | | E(HARM)=0.000 E(CDIH)=18.790 E(NCS )=0.000 E(NOE )=56.965 | | 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)=-9455.450 E(kin)=4449.231 temperature=275.903 | | Etotal =-13904.681 grad(E)=25.986 E(BOND)=1664.340 E(ANGL)=1299.003 | | E(DIHE)=2861.295 E(IMPR)=286.805 E(VDW )=759.208 E(ELEC)=-20859.342 | | E(HARM)=0.000 E(CDIH)=17.481 E(NCS )=0.000 E(NOE )=66.529 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.880 E(kin)=25.100 temperature=1.557 | | Etotal =36.462 grad(E)=0.221 E(BOND)=20.851 E(ANGL)=26.892 | | E(DIHE)=6.891 E(IMPR)=10.101 E(VDW )=36.279 E(ELEC)=66.345 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=10.157 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9337.217 E(kin)=4472.843 temperature=277.367 | | Etotal =-13810.060 grad(E)=26.151 E(BOND)=1669.257 E(ANGL)=1318.150 | | E(DIHE)=2864.583 E(IMPR)=299.431 E(VDW )=708.957 E(ELEC)=-20751.608 | | E(HARM)=0.000 E(CDIH)=15.939 E(NCS )=0.000 E(NOE )=65.232 | | 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 100 steps ----------------------- | E(kin)+E(total)=164.555 E(kin)=47.408 temperature=2.940 | | Etotal =136.174 grad(E)=0.381 E(BOND)=23.320 E(ANGL)=41.423 | | E(DIHE)=7.843 E(IMPR)=21.697 E(VDW )=57.069 E(ELEC)=130.463 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=8.247 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 677021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9580.251 E(kin)=4449.429 temperature=275.916 | | Etotal =-14029.680 grad(E)=26.155 E(BOND)=1680.228 E(ANGL)=1302.845 | | E(DIHE)=2873.774 E(IMPR)=259.550 E(VDW )=903.293 E(ELEC)=-21124.295 | | E(HARM)=0.000 E(CDIH)=16.017 E(NCS )=0.000 E(NOE )=58.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9543.491 E(kin)=4443.936 temperature=275.575 | | Etotal =-13987.426 grad(E)=25.850 E(BOND)=1657.846 E(ANGL)=1299.230 | | E(DIHE)=2864.821 E(IMPR)=275.741 E(VDW )=840.579 E(ELEC)=-21004.244 | | E(HARM)=0.000 E(CDIH)=15.817 E(NCS )=0.000 E(NOE )=62.783 | | 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)=17.510 E(kin)=25.342 temperature=1.571 | | Etotal =33.262 grad(E)=0.222 E(BOND)=18.498 E(ANGL)=22.432 | | E(DIHE)=8.849 E(IMPR)=10.146 E(VDW )=38.965 E(ELEC)=61.446 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=4.754 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9405.975 E(kin)=4463.207 temperature=276.770 | | Etotal =-13869.182 grad(E)=26.050 E(BOND)=1665.453 E(ANGL)=1311.843 | | E(DIHE)=2864.662 E(IMPR)=291.534 E(VDW )=752.831 E(ELEC)=-20835.820 | | E(HARM)=0.000 E(CDIH)=15.898 E(NCS )=0.000 E(NOE )=64.416 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.161 E(kin)=43.567 temperature=2.702 | | Etotal =140.435 grad(E)=0.365 E(BOND)=22.484 E(ANGL)=37.298 | | E(DIHE)=8.193 E(IMPR)=21.746 E(VDW )=80.791 E(ELEC)=163.673 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=7.362 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 678642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9680.446 E(kin)=4454.194 temperature=276.211 | | Etotal =-14134.640 grad(E)=25.532 E(BOND)=1611.417 E(ANGL)=1309.344 | | E(DIHE)=2867.238 E(IMPR)=260.511 E(VDW )=869.777 E(ELEC)=-21134.652 | | E(HARM)=0.000 E(CDIH)=7.662 E(NCS )=0.000 E(NOE )=74.063 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9637.537 E(kin)=4445.905 temperature=275.697 | | Etotal =-14083.442 grad(E)=25.707 E(BOND)=1648.330 E(ANGL)=1285.517 | | E(DIHE)=2869.848 E(IMPR)=275.045 E(VDW )=890.165 E(ELEC)=-21129.117 | | E(HARM)=0.000 E(CDIH)=13.783 E(NCS )=0.000 E(NOE )=62.987 | | 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)=20.818 E(kin)=26.892 temperature=1.668 | | Etotal =32.888 grad(E)=0.209 E(BOND)=26.198 E(ANGL)=16.499 | | E(DIHE)=10.879 E(IMPR)=10.952 E(VDW )=10.367 E(ELEC)=13.833 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=5.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9463.865 E(kin)=4458.882 temperature=276.502 | | Etotal =-13922.747 grad(E)=25.964 E(BOND)=1661.172 E(ANGL)=1305.262 | | E(DIHE)=2865.959 E(IMPR)=287.412 E(VDW )=787.164 E(ELEC)=-20909.144 | | E(HARM)=0.000 E(CDIH)=15.369 E(NCS )=0.000 E(NOE )=64.059 | | 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 200 steps ----------------------- | E(kin)+E(total)=175.697 E(kin)=40.749 temperature=2.527 | | Etotal =153.849 grad(E)=0.365 E(BOND)=24.611 E(ANGL)=35.233 | | E(DIHE)=9.218 E(IMPR)=20.872 E(VDW )=91.971 E(ELEC)=190.444 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=6.980 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/ps] : -0.01648 0.00961 0.00900 ang. mom. [amu A/ps] : 65953.74454-130471.65344 120835.13230 kin. ener. [Kcal/mol] : 0.14389 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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)=-10053.069 E(kin)=3981.424 temperature=246.894 | | Etotal =-14034.494 grad(E)=25.960 E(BOND)=1584.522 E(ANGL)=1351.489 | | E(DIHE)=2867.238 E(IMPR)=345.407 E(VDW )=869.777 E(ELEC)=-21134.652 | | E(HARM)=0.000 E(CDIH)=7.662 E(NCS )=0.000 E(NOE )=74.063 | | 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 680985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10437.760 E(kin)=4051.493 temperature=251.239 | | Etotal =-14489.253 grad(E)=25.010 E(BOND)=1525.794 E(ANGL)=1213.304 | | E(DIHE)=2874.427 E(IMPR)=288.798 E(VDW )=872.227 E(ELEC)=-21330.929 | | E(HARM)=0.000 E(CDIH)=12.471 E(NCS )=0.000 E(NOE )=54.654 | | 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)=-10273.369 E(kin)=4080.005 temperature=253.007 | | Etotal =-14353.373 grad(E)=25.233 E(BOND)=1565.312 E(ANGL)=1231.630 | | E(DIHE)=2872.493 E(IMPR)=281.551 E(VDW )=857.032 E(ELEC)=-21239.899 | | E(HARM)=0.000 E(CDIH)=14.181 E(NCS )=0.000 E(NOE )=64.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.904 E(kin)=32.733 temperature=2.030 | | Etotal =100.784 grad(E)=0.230 E(BOND)=27.841 E(ANGL)=37.189 | | E(DIHE)=9.502 E(IMPR)=12.363 E(VDW )=24.813 E(ELEC)=67.477 | | E(HARM)=0.000 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=4.427 | | 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 680967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10493.622 E(kin)=4013.759 temperature=248.899 | | Etotal =-14507.381 grad(E)=25.053 E(BOND)=1550.976 E(ANGL)=1216.730 | | E(DIHE)=2887.624 E(IMPR)=295.051 E(VDW )=905.633 E(ELEC)=-21443.806 | | E(HARM)=0.000 E(CDIH)=16.081 E(NCS )=0.000 E(NOE )=64.330 | | 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)=-10461.571 E(kin)=4037.721 temperature=250.385 | | Etotal =-14499.293 grad(E)=24.897 E(BOND)=1541.169 E(ANGL)=1218.698 | | E(DIHE)=2870.810 E(IMPR)=283.384 E(VDW )=887.297 E(ELEC)=-21377.224 | | E(HARM)=0.000 E(CDIH)=14.218 E(NCS )=0.000 E(NOE )=62.354 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.591 E(kin)=28.759 temperature=1.783 | | Etotal =41.104 grad(E)=0.206 E(BOND)=22.628 E(ANGL)=17.285 | | E(DIHE)=9.168 E(IMPR)=9.006 E(VDW )=18.285 E(ELEC)=43.602 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=2.979 | | 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)=-10367.470 E(kin)=4058.863 temperature=251.696 | | Etotal =-14426.333 grad(E)=25.065 E(BOND)=1553.240 E(ANGL)=1225.164 | | E(DIHE)=2871.651 E(IMPR)=282.468 E(VDW )=872.164 E(ELEC)=-21308.561 | | E(HARM)=0.000 E(CDIH)=14.200 E(NCS )=0.000 E(NOE )=63.341 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.716 E(kin)=37.366 temperature=2.317 | | Etotal =106.050 grad(E)=0.275 E(BOND)=28.095 E(ANGL)=29.710 | | E(DIHE)=9.374 E(IMPR)=10.854 E(VDW )=26.533 E(ELEC)=89.116 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=3.900 | | 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 682718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10541.995 E(kin)=4050.239 temperature=251.161 | | Etotal =-14592.235 grad(E)=24.940 E(BOND)=1554.673 E(ANGL)=1174.055 | | E(DIHE)=2866.499 E(IMPR)=289.770 E(VDW )=921.648 E(ELEC)=-21468.119 | | E(HARM)=0.000 E(CDIH)=12.496 E(NCS )=0.000 E(NOE )=56.742 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10522.681 E(kin)=4038.557 temperature=250.437 | | Etotal =-14561.238 grad(E)=24.803 E(BOND)=1538.950 E(ANGL)=1210.256 | | E(DIHE)=2876.049 E(IMPR)=270.193 E(VDW )=914.259 E(ELEC)=-21448.675 | | E(HARM)=0.000 E(CDIH)=16.804 E(NCS )=0.000 E(NOE )=60.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.845 E(kin)=23.824 temperature=1.477 | | Etotal =31.300 grad(E)=0.196 E(BOND)=24.080 E(ANGL)=21.962 | | E(DIHE)=6.055 E(IMPR)=11.340 E(VDW )=16.565 E(ELEC)=18.983 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=6.422 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10419.207 E(kin)=4052.094 temperature=251.276 | | Etotal =-14471.301 grad(E)=24.978 E(BOND)=1548.477 E(ANGL)=1220.195 | | E(DIHE)=2873.117 E(IMPR)=278.376 E(VDW )=886.196 E(ELEC)=-21355.266 | | E(HARM)=0.000 E(CDIH)=15.068 E(NCS )=0.000 E(NOE )=62.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.023 E(kin)=34.809 temperature=2.159 | | Etotal =108.943 grad(E)=0.280 E(BOND)=27.656 E(ANGL)=28.260 | | E(DIHE)=8.666 E(IMPR)=12.446 E(VDW )=30.896 E(ELEC)=98.880 | | E(HARM)=0.000 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=5.018 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10687.169 E(kin)=4053.577 temperature=251.368 | | Etotal =-14740.746 grad(E)=24.284 E(BOND)=1481.815 E(ANGL)=1206.006 | | E(DIHE)=2854.908 E(IMPR)=270.265 E(VDW )=861.561 E(ELEC)=-21493.426 | | E(HARM)=0.000 E(CDIH)=10.783 E(NCS )=0.000 E(NOE )=67.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10621.828 E(kin)=4048.339 temperature=251.043 | | Etotal =-14670.167 grad(E)=24.623 E(BOND)=1527.083 E(ANGL)=1210.041 | | E(DIHE)=2859.234 E(IMPR)=270.294 E(VDW )=883.117 E(ELEC)=-21495.256 | | E(HARM)=0.000 E(CDIH)=13.961 E(NCS )=0.000 E(NOE )=61.358 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.442 E(kin)=27.485 temperature=1.704 | | Etotal =52.397 grad(E)=0.273 E(BOND)=29.198 E(ANGL)=26.109 | | E(DIHE)=5.705 E(IMPR)=10.581 E(VDW )=25.152 E(ELEC)=32.372 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=4.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10469.862 E(kin)=4051.156 temperature=251.218 | | Etotal =-14521.018 grad(E)=24.889 E(BOND)=1543.128 E(ANGL)=1217.656 | | E(DIHE)=2869.647 E(IMPR)=276.356 E(VDW )=885.426 E(ELEC)=-21390.263 | | E(HARM)=0.000 E(CDIH)=14.791 E(NCS )=0.000 E(NOE )=62.242 | | 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 200 steps ----------------------- | E(kin)+E(total)=141.945 E(kin)=33.170 temperature=2.057 | | Etotal =130.395 grad(E)=0.318 E(BOND)=29.540 E(ANGL)=28.084 | | E(DIHE)=10.030 E(IMPR)=12.506 E(VDW )=29.595 E(ELEC)=106.157 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=4.887 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/ps] : 0.00705 0.02269 -0.01678 ang. mom. [amu A/ps] :-154834.77750 -81613.08993 78891.06740 kin. ener. [Kcal/mol] : 0.27359 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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)=-11097.125 E(kin)=3539.167 temperature=219.469 | | Etotal =-14636.292 grad(E)=24.885 E(BOND)=1458.266 E(ANGL)=1248.139 | | E(DIHE)=2854.908 E(IMPR)=356.135 E(VDW )=861.561 E(ELEC)=-21493.426 | | E(HARM)=0.000 E(CDIH)=10.783 E(NCS )=0.000 E(NOE )=67.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11424.437 E(kin)=3614.965 temperature=224.169 | | Etotal =-15039.402 grad(E)=24.258 E(BOND)=1521.325 E(ANGL)=1133.355 | | E(DIHE)=2869.522 E(IMPR)=240.928 E(VDW )=887.051 E(ELEC)=-21763.965 | | E(HARM)=0.000 E(CDIH)=13.427 E(NCS )=0.000 E(NOE )=58.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11278.298 E(kin)=3670.211 temperature=227.595 | | Etotal =-14948.509 grad(E)=24.043 E(BOND)=1486.669 E(ANGL)=1136.523 | | E(DIHE)=2865.295 E(IMPR)=259.375 E(VDW )=844.522 E(ELEC)=-21620.514 | | E(HARM)=0.000 E(CDIH)=13.475 E(NCS )=0.000 E(NOE )=66.145 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.249 E(kin)=32.750 temperature=2.031 | | Etotal =105.662 grad(E)=0.276 E(BOND)=26.568 E(ANGL)=23.618 | | E(DIHE)=7.695 E(IMPR)=16.800 E(VDW )=18.402 E(ELEC)=86.775 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=5.433 | | 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 688031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11545.456 E(kin)=3669.083 temperature=227.525 | | Etotal =-15214.539 grad(E)=23.633 E(BOND)=1450.560 E(ANGL)=1113.693 | | E(DIHE)=2870.895 E(IMPR)=266.542 E(VDW )=1018.681 E(ELEC)=-22013.541 | | E(HARM)=0.000 E(CDIH)=13.453 E(NCS )=0.000 E(NOE )=65.178 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11489.314 E(kin)=3643.724 temperature=225.953 | | Etotal =-15133.038 grad(E)=23.733 E(BOND)=1473.798 E(ANGL)=1094.479 | | E(DIHE)=2874.726 E(IMPR)=245.760 E(VDW )=972.363 E(ELEC)=-21871.926 | | E(HARM)=0.000 E(CDIH)=16.089 E(NCS )=0.000 E(NOE )=61.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.028 E(kin)=17.810 temperature=1.104 | | Etotal =36.408 grad(E)=0.193 E(BOND)=19.032 E(ANGL)=21.026 | | E(DIHE)=6.722 E(IMPR)=8.745 E(VDW )=47.527 E(ELEC)=79.372 | | E(HARM)=0.000 E(CDIH)=2.559 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)=-11383.806 E(kin)=3656.968 temperature=226.774 | | Etotal =-15040.773 grad(E)=23.888 E(BOND)=1480.234 E(ANGL)=1115.501 | | E(DIHE)=2870.011 E(IMPR)=252.568 E(VDW )=908.442 E(ELEC)=-21746.220 | | E(HARM)=0.000 E(CDIH)=14.782 E(NCS )=0.000 E(NOE )=63.909 | | 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 100 steps ----------------------- | E(kin)+E(total)=133.422 E(kin)=29.500 temperature=1.829 | | Etotal =121.481 grad(E)=0.284 E(BOND)=23.989 E(ANGL)=30.690 | | E(DIHE)=8.628 E(IMPR)=15.023 E(VDW )=73.379 E(ELEC)=150.721 | | E(HARM)=0.000 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=5.286 | | 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 690208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11618.216 E(kin)=3600.397 temperature=223.266 | | Etotal =-15218.613 grad(E)=23.620 E(BOND)=1460.461 E(ANGL)=1077.246 | | E(DIHE)=2872.988 E(IMPR)=241.439 E(VDW )=1001.788 E(ELEC)=-21951.169 | | E(HARM)=0.000 E(CDIH)=12.865 E(NCS )=0.000 E(NOE )=65.769 | | 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)=-11590.336 E(kin)=3635.825 temperature=225.463 | | Etotal =-15226.161 grad(E)=23.570 E(BOND)=1466.521 E(ANGL)=1082.741 | | E(DIHE)=2867.020 E(IMPR)=246.745 E(VDW )=1001.957 E(ELEC)=-21967.297 | | E(HARM)=0.000 E(CDIH)=14.819 E(NCS )=0.000 E(NOE )=61.332 | | 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)=19.266 E(kin)=25.729 temperature=1.596 | | Etotal =29.811 grad(E)=0.225 E(BOND)=19.975 E(ANGL)=21.360 | | E(DIHE)=4.577 E(IMPR)=9.002 E(VDW )=17.412 E(ELEC)=23.428 | | E(HARM)=0.000 E(CDIH)=2.647 E(NCS )=0.000 E(NOE )=4.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11452.649 E(kin)=3649.920 temperature=226.337 | | Etotal =-15102.569 grad(E)=23.782 E(BOND)=1475.663 E(ANGL)=1104.581 | | E(DIHE)=2869.014 E(IMPR)=250.627 E(VDW )=939.614 E(ELEC)=-21819.912 | | E(HARM)=0.000 E(CDIH)=14.795 E(NCS )=0.000 E(NOE )=63.050 | | 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 150 steps ----------------------- | E(kin)+E(total)=146.527 E(kin)=30.003 temperature=1.861 | | Etotal =133.313 grad(E)=0.305 E(BOND)=23.631 E(ANGL)=31.914 | | E(DIHE)=7.655 E(IMPR)=13.602 E(VDW )=75.060 E(ELEC)=161.829 | | E(HARM)=0.000 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=5.185 | | 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 692939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11597.886 E(kin)=3689.857 temperature=228.813 | | Etotal =-15287.742 grad(E)=23.143 E(BOND)=1430.992 E(ANGL)=1044.916 | | E(DIHE)=2848.791 E(IMPR)=236.270 E(VDW )=1032.736 E(ELEC)=-21970.300 | | E(HARM)=0.000 E(CDIH)=17.816 E(NCS )=0.000 E(NOE )=71.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11590.725 E(kin)=3627.417 temperature=224.941 | | Etotal =-15218.142 grad(E)=23.579 E(BOND)=1468.135 E(ANGL)=1084.042 | | E(DIHE)=2860.316 E(IMPR)=240.901 E(VDW )=1013.044 E(ELEC)=-21964.126 | | E(HARM)=0.000 E(CDIH)=14.037 E(NCS )=0.000 E(NOE )=65.508 | | 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)=10.341 E(kin)=28.738 temperature=1.782 | | Etotal =29.346 grad(E)=0.284 E(BOND)=22.460 E(ANGL)=28.105 | | E(DIHE)=9.828 E(IMPR)=10.169 E(VDW )=25.770 E(ELEC)=32.741 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=5.672 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11487.168 E(kin)=3644.294 temperature=225.988 | | Etotal =-15131.463 grad(E)=23.731 E(BOND)=1473.781 E(ANGL)=1099.446 | | E(DIHE)=2866.839 E(IMPR)=248.195 E(VDW )=957.972 E(ELEC)=-21855.966 | | E(HARM)=0.000 E(CDIH)=14.605 E(NCS )=0.000 E(NOE )=63.665 | | 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 200 steps ----------------------- | E(kin)+E(total)=140.371 E(kin)=31.250 temperature=1.938 | | Etotal =126.684 grad(E)=0.313 E(BOND)=23.570 E(ANGL)=32.256 | | E(DIHE)=9.071 E(IMPR)=13.504 E(VDW )=73.502 E(ELEC)=154.302 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=5.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/ps] : 0.00149 0.04119 -0.00795 ang. mom. [amu A/ps] : -70164.13625-177210.98231 83774.34156 kin. ener. [Kcal/mol] : 0.56964 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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)=-11958.376 E(kin)=3296.913 temperature=204.446 | | Etotal =-15255.289 grad(E)=23.257 E(BOND)=1408.234 E(ANGL)=1081.085 | | E(DIHE)=2848.791 E(IMPR)=255.312 E(VDW )=1032.736 E(ELEC)=-21970.300 | | E(HARM)=0.000 E(CDIH)=17.816 E(NCS )=0.000 E(NOE )=71.036 | | 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 695400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12424.503 E(kin)=3256.044 temperature=201.912 | | Etotal =-15680.547 grad(E)=22.518 E(BOND)=1376.730 E(ANGL)=975.830 | | E(DIHE)=2857.147 E(IMPR)=220.778 E(VDW )=1045.379 E(ELEC)=-22226.083 | | E(HARM)=0.000 E(CDIH)=11.595 E(NCS )=0.000 E(NOE )=58.079 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12232.523 E(kin)=3282.123 temperature=203.529 | | Etotal =-15514.646 grad(E)=22.777 E(BOND)=1403.834 E(ANGL)=1012.136 | | E(DIHE)=2855.235 E(IMPR)=228.546 E(VDW )=1028.313 E(ELEC)=-22119.793 | | E(HARM)=0.000 E(CDIH)=12.557 E(NCS )=0.000 E(NOE )=64.527 | | 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)=137.331 E(kin)=27.721 temperature=1.719 | | Etotal =122.449 grad(E)=0.308 E(BOND)=32.430 E(ANGL)=33.813 | | E(DIHE)=4.947 E(IMPR)=11.298 E(VDW )=12.926 E(ELEC)=73.725 | | E(HARM)=0.000 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=4.771 | | 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 695997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12478.349 E(kin)=3228.325 temperature=200.193 | | Etotal =-15706.674 grad(E)=22.516 E(BOND)=1417.007 E(ANGL)=1013.038 | | E(DIHE)=2857.120 E(IMPR)=221.481 E(VDW )=1104.523 E(ELEC)=-22403.886 | | E(HARM)=0.000 E(CDIH)=15.915 E(NCS )=0.000 E(NOE )=68.127 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12464.304 E(kin)=3231.107 temperature=200.366 | | Etotal =-15695.411 grad(E)=22.377 E(BOND)=1383.385 E(ANGL)=983.258 | | E(DIHE)=2858.373 E(IMPR)=224.183 E(VDW )=1085.722 E(ELEC)=-22304.601 | | E(HARM)=0.000 E(CDIH)=13.366 E(NCS )=0.000 E(NOE )=60.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.787 E(kin)=15.902 temperature=0.986 | | Etotal =16.366 grad(E)=0.133 E(BOND)=19.103 E(ANGL)=20.210 | | E(DIHE)=3.784 E(IMPR)=7.808 E(VDW )=30.022 E(ELEC)=53.726 | | E(HARM)=0.000 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=2.678 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12348.413 E(kin)=3256.615 temperature=201.947 | | Etotal =-15605.028 grad(E)=22.577 E(BOND)=1393.610 E(ANGL)=997.697 | | E(DIHE)=2856.804 E(IMPR)=226.364 E(VDW )=1057.018 E(ELEC)=-22212.197 | | E(HARM)=0.000 E(CDIH)=12.961 E(NCS )=0.000 E(NOE )=62.715 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.426 E(kin)=34.078 temperature=2.113 | | Etotal =125.698 grad(E)=0.310 E(BOND)=28.510 E(ANGL)=31.374 | | E(DIHE)=4.675 E(IMPR)=9.953 E(VDW )=36.853 E(ELEC)=112.692 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=4.272 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 696931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12541.732 E(kin)=3204.467 temperature=198.714 | | Etotal =-15746.199 grad(E)=22.407 E(BOND)=1399.797 E(ANGL)=1013.492 | | E(DIHE)=2872.479 E(IMPR)=234.138 E(VDW )=984.148 E(ELEC)=-22326.477 | | E(HARM)=0.000 E(CDIH)=15.993 E(NCS )=0.000 E(NOE )=60.231 | | 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)=-12514.932 E(kin)=3232.500 temperature=200.452 | | Etotal =-15747.433 grad(E)=22.257 E(BOND)=1373.870 E(ANGL)=970.286 | | E(DIHE)=2871.274 E(IMPR)=217.923 E(VDW )=1029.744 E(ELEC)=-22287.035 | | E(HARM)=0.000 E(CDIH)=14.474 E(NCS )=0.000 E(NOE )=62.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.776 E(kin)=25.904 temperature=1.606 | | Etotal =29.252 grad(E)=0.159 E(BOND)=21.699 E(ANGL)=17.740 | | E(DIHE)=5.263 E(IMPR)=6.431 E(VDW )=42.880 E(ELEC)=47.034 | | E(HARM)=0.000 E(CDIH)=1.957 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12403.920 E(kin)=3248.577 temperature=201.449 | | Etotal =-15652.496 grad(E)=22.471 E(BOND)=1387.030 E(ANGL)=988.560 | | E(DIHE)=2861.627 E(IMPR)=223.551 E(VDW )=1047.926 E(ELEC)=-22237.143 | | E(HARM)=0.000 E(CDIH)=13.466 E(NCS )=0.000 E(NOE )=62.487 | | 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 150 steps ----------------------- | E(kin)+E(total)=146.898 E(kin)=33.572 temperature=2.082 | | Etotal =123.794 grad(E)=0.309 E(BOND)=28.026 E(ANGL)=30.465 | | E(DIHE)=8.386 E(IMPR)=9.781 E(VDW )=41.032 E(ELEC)=102.217 | | E(HARM)=0.000 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=4.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12550.271 E(kin)=3234.826 temperature=200.596 | | Etotal =-15785.097 grad(E)=21.955 E(BOND)=1389.415 E(ANGL)=990.426 | | E(DIHE)=2845.679 E(IMPR)=220.260 E(VDW )=1100.496 E(ELEC)=-22411.765 | | E(HARM)=0.000 E(CDIH)=12.807 E(NCS )=0.000 E(NOE )=67.586 | | 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)=-12525.656 E(kin)=3226.177 temperature=200.060 | | Etotal =-15751.834 grad(E)=22.249 E(BOND)=1370.508 E(ANGL)=992.159 | | E(DIHE)=2860.403 E(IMPR)=215.981 E(VDW )=1066.262 E(ELEC)=-22331.128 | | E(HARM)=0.000 E(CDIH)=14.912 E(NCS )=0.000 E(NOE )=59.070 | | 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)=16.015 E(kin)=23.803 temperature=1.476 | | Etotal =28.346 grad(E)=0.230 E(BOND)=19.762 E(ANGL)=18.501 | | E(DIHE)=13.369 E(IMPR)=6.923 E(VDW )=33.761 E(ELEC)=38.782 | | E(HARM)=0.000 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=5.372 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12434.354 E(kin)=3242.977 temperature=201.102 | | Etotal =-15677.331 grad(E)=22.415 E(BOND)=1382.899 E(ANGL)=989.460 | | E(DIHE)=2861.321 E(IMPR)=221.658 E(VDW )=1052.510 E(ELEC)=-22260.639 | | E(HARM)=0.000 E(CDIH)=13.827 E(NCS )=0.000 E(NOE )=61.633 | | 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 200 steps ----------------------- | E(kin)+E(total)=137.938 E(kin)=32.879 temperature=2.039 | | Etotal =116.382 grad(E)=0.307 E(BOND)=27.164 E(ANGL)=28.001 | | E(DIHE)=9.885 E(IMPR)=9.720 E(VDW )=40.134 E(ELEC)=99.340 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=4.724 | | 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] : -7.56194 0.08729 -17.86486 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/ps] : 0.00694 -0.00664 -0.00300 ang. mom. [amu A/ps] :-225239.60863 11652.11760 121798.78108 kin. ener. [Kcal/mol] : 0.03277 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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)=-12923.925 E(kin)=2835.705 temperature=175.846 | | Etotal =-15759.630 grad(E)=22.038 E(BOND)=1369.805 E(ANGL)=1025.702 | | E(DIHE)=2845.679 E(IMPR)=230.061 E(VDW )=1100.496 E(ELEC)=-22411.765 | | E(HARM)=0.000 E(CDIH)=12.807 E(NCS )=0.000 E(NOE )=67.586 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 700692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13341.513 E(kin)=2874.679 temperature=178.263 | | Etotal =-16216.192 grad(E)=20.755 E(BOND)=1289.596 E(ANGL)=914.734 | | E(DIHE)=2851.245 E(IMPR)=207.048 E(VDW )=1105.975 E(ELEC)=-22648.274 | | E(HARM)=0.000 E(CDIH)=11.459 E(NCS )=0.000 E(NOE )=52.026 | | 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)=-13172.424 E(kin)=2873.574 temperature=178.194 | | Etotal =-16045.998 grad(E)=21.241 E(BOND)=1316.648 E(ANGL)=922.728 | | E(DIHE)=2847.448 E(IMPR)=208.225 E(VDW )=1071.457 E(ELEC)=-22483.370 | | E(HARM)=0.000 E(CDIH)=12.641 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.167 E(kin)=28.772 temperature=1.784 | | Etotal =117.107 grad(E)=0.287 E(BOND)=23.242 E(ANGL)=35.044 | | E(DIHE)=3.421 E(IMPR)=9.376 E(VDW )=27.920 E(ELEC)=67.271 | | E(HARM)=0.000 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=5.000 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 700214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13415.588 E(kin)=2831.004 temperature=175.555 | | Etotal =-16246.592 grad(E)=20.774 E(BOND)=1307.297 E(ANGL)=907.791 | | E(DIHE)=2843.832 E(IMPR)=190.683 E(VDW )=1243.682 E(ELEC)=-22816.095 | | E(HARM)=0.000 E(CDIH)=12.762 E(NCS )=0.000 E(NOE )=63.457 | | 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)=-13376.252 E(kin)=2830.132 temperature=175.501 | | Etotal =-16206.383 grad(E)=20.889 E(BOND)=1301.108 E(ANGL)=890.192 | | E(DIHE)=2856.381 E(IMPR)=195.468 E(VDW )=1188.910 E(ELEC)=-22711.580 | | E(HARM)=0.000 E(CDIH)=13.144 E(NCS )=0.000 E(NOE )=59.995 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.615 E(kin)=15.804 temperature=0.980 | | Etotal =23.971 grad(E)=0.104 E(BOND)=27.415 E(ANGL)=15.389 | | E(DIHE)=4.296 E(IMPR)=7.955 E(VDW )=57.467 E(ELEC)=66.630 | | E(HARM)=0.000 E(CDIH)=2.259 E(NCS )=0.000 E(NOE )=2.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13274.338 E(kin)=2851.853 temperature=176.848 | | Etotal =-16126.191 grad(E)=21.065 E(BOND)=1308.878 E(ANGL)=906.460 | | E(DIHE)=2851.914 E(IMPR)=201.846 E(VDW )=1130.183 E(ELEC)=-22597.475 | | E(HARM)=0.000 E(CDIH)=12.892 E(NCS )=0.000 E(NOE )=59.111 | | 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 100 steps ----------------------- | E(kin)+E(total)=138.300 E(kin)=31.790 temperature=1.971 | | Etotal =116.513 grad(E)=0.279 E(BOND)=26.575 E(ANGL)=31.577 | | E(DIHE)=5.918 E(IMPR)=10.783 E(VDW )=74.093 E(ELEC)=132.297 | | E(HARM)=0.000 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=4.038 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 700231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13456.761 E(kin)=2825.137 temperature=175.191 | | Etotal =-16281.899 grad(E)=20.753 E(BOND)=1313.205 E(ANGL)=850.853 | | E(DIHE)=2854.104 E(IMPR)=211.378 E(VDW )=1103.760 E(ELEC)=-22686.765 | | E(HARM)=0.000 E(CDIH)=11.144 E(NCS )=0.000 E(NOE )=60.422 | | 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)=-13447.301 E(kin)=2827.170 temperature=175.317 | | Etotal =-16274.472 grad(E)=20.744 E(BOND)=1298.975 E(ANGL)=872.323 | | E(DIHE)=2845.855 E(IMPR)=194.406 E(VDW )=1184.831 E(ELEC)=-22742.808 | | E(HARM)=0.000 E(CDIH)=11.591 E(NCS )=0.000 E(NOE )=60.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.336 E(kin)=17.524 temperature=1.087 | | Etotal =16.962 grad(E)=0.122 E(BOND)=24.655 E(ANGL)=13.173 | | E(DIHE)=5.046 E(IMPR)=8.086 E(VDW )=46.972 E(ELEC)=51.018 | | E(HARM)=0.000 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=4.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13331.992 E(kin)=2843.625 temperature=176.337 | | Etotal =-16175.618 grad(E)=20.958 E(BOND)=1305.577 E(ANGL)=895.081 | | E(DIHE)=2849.895 E(IMPR)=199.366 E(VDW )=1148.399 E(ELEC)=-22645.920 | | E(HARM)=0.000 E(CDIH)=12.459 E(NCS )=0.000 E(NOE )=59.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.463 E(kin)=30.191 temperature=1.872 | | Etotal =118.457 grad(E)=0.282 E(BOND)=26.368 E(ANGL)=31.329 | | E(DIHE)=6.324 E(IMPR)=10.565 E(VDW )=71.126 E(ELEC)=131.262 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=4.094 | | 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 701396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13454.396 E(kin)=2805.995 temperature=174.004 | | Etotal =-16260.391 grad(E)=20.952 E(BOND)=1316.036 E(ANGL)=857.922 | | E(DIHE)=2857.357 E(IMPR)=208.459 E(VDW )=1123.361 E(ELEC)=-22698.789 | | E(HARM)=0.000 E(CDIH)=12.397 E(NCS )=0.000 E(NOE )=62.867 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13455.975 E(kin)=2821.654 temperature=174.975 | | Etotal =-16277.629 grad(E)=20.747 E(BOND)=1292.445 E(ANGL)=878.440 | | E(DIHE)=2856.695 E(IMPR)=191.880 E(VDW )=1115.822 E(ELEC)=-22684.423 | | E(HARM)=0.000 E(CDIH)=11.498 E(NCS )=0.000 E(NOE )=60.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.369 E(kin)=14.337 temperature=0.889 | | Etotal =14.378 grad(E)=0.144 E(BOND)=24.667 E(ANGL)=13.937 | | E(DIHE)=3.044 E(IMPR)=10.258 E(VDW )=9.130 E(ELEC)=22.688 | | E(HARM)=0.000 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=4.008 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13362.988 E(kin)=2838.132 temperature=175.997 | | Etotal =-16201.120 grad(E)=20.905 E(BOND)=1302.294 E(ANGL)=890.921 | | E(DIHE)=2851.595 E(IMPR)=197.495 E(VDW )=1140.255 E(ELEC)=-22655.546 | | E(HARM)=0.000 E(CDIH)=12.219 E(NCS )=0.000 E(NOE )=59.648 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.191 E(kin)=28.732 temperature=1.782 | | Etotal =111.924 grad(E)=0.271 E(BOND)=26.569 E(ANGL)=28.925 | | E(DIHE)=6.402 E(IMPR)=10.978 E(VDW )=63.357 E(ELEC)=115.451 | | E(HARM)=0.000 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=4.078 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/ps] : -0.00833 0.00087 -0.02243 ang. mom. [amu A/ps] : 103287.18593 -8831.05901 85214.24199 kin. ener. [Kcal/mol] : 0.18526 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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)=-13846.073 E(kin)=2384.824 temperature=147.886 | | Etotal =-16230.897 grad(E)=21.089 E(BOND)=1305.146 E(ANGL)=888.264 | | E(DIHE)=2857.357 E(IMPR)=218.500 E(VDW )=1123.361 E(ELEC)=-22698.789 | | E(HARM)=0.000 E(CDIH)=12.397 E(NCS )=0.000 E(NOE )=62.867 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 702612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14234.056 E(kin)=2430.118 temperature=150.695 | | Etotal =-16664.175 grad(E)=19.797 E(BOND)=1234.295 E(ANGL)=798.055 | | E(DIHE)=2849.771 E(IMPR)=178.844 E(VDW )=1152.740 E(ELEC)=-22950.803 | | E(HARM)=0.000 E(CDIH)=11.113 E(NCS )=0.000 E(NOE )=61.812 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14088.186 E(kin)=2466.651 temperature=152.961 | | Etotal =-16554.837 grad(E)=19.950 E(BOND)=1216.340 E(ANGL)=815.925 | | E(DIHE)=2853.226 E(IMPR)=183.191 E(VDW )=1096.298 E(ELEC)=-22791.547 | | E(HARM)=0.000 E(CDIH)=10.589 E(NCS )=0.000 E(NOE )=61.142 | | 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 50 steps ----------------------- | E(kin)+E(total)=120.838 E(kin)=33.842 temperature=2.099 | | Etotal =102.161 grad(E)=0.319 E(BOND)=25.799 E(ANGL)=27.099 | | E(DIHE)=5.320 E(IMPR)=7.710 E(VDW )=28.454 E(ELEC)=84.439 | | E(HARM)=0.000 E(CDIH)=1.521 E(NCS )=0.000 E(NOE )=2.298 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 703547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14350.399 E(kin)=2403.252 temperature=149.029 | | Etotal =-16753.651 grad(E)=19.577 E(BOND)=1244.126 E(ANGL)=791.242 | | E(DIHE)=2844.524 E(IMPR)=183.169 E(VDW )=1308.820 E(ELEC)=-23192.750 | | E(HARM)=0.000 E(CDIH)=12.220 E(NCS )=0.000 E(NOE )=55.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14320.353 E(kin)=2432.526 temperature=150.844 | | Etotal =-16752.879 grad(E)=19.497 E(BOND)=1196.761 E(ANGL)=788.849 | | E(DIHE)=2843.458 E(IMPR)=171.789 E(VDW )=1227.515 E(ELEC)=-23050.710 | | E(HARM)=0.000 E(CDIH)=11.587 E(NCS )=0.000 E(NOE )=57.871 | | 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)=41.829 E(kin)=21.483 temperature=1.332 | | Etotal =36.046 grad(E)=0.137 E(BOND)=23.319 E(ANGL)=10.618 | | E(DIHE)=4.576 E(IMPR)=6.192 E(VDW )=46.434 E(ELEC)=79.574 | | E(HARM)=0.000 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=2.934 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14204.270 E(kin)=2449.588 temperature=151.903 | | Etotal =-16653.858 grad(E)=19.724 E(BOND)=1206.550 E(ANGL)=802.387 | | E(DIHE)=2848.342 E(IMPR)=177.490 E(VDW )=1161.906 E(ELEC)=-22921.128 | | E(HARM)=0.000 E(CDIH)=11.088 E(NCS )=0.000 E(NOE )=59.507 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.143 E(kin)=33.084 temperature=2.052 | | Etotal =125.193 grad(E)=0.334 E(BOND)=26.468 E(ANGL)=24.634 | | E(DIHE)=6.962 E(IMPR)=9.022 E(VDW )=76.075 E(ELEC)=153.370 | | E(HARM)=0.000 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=3.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14376.810 E(kin)=2413.375 temperature=149.657 | | Etotal =-16790.185 grad(E)=19.419 E(BOND)=1183.657 E(ANGL)=801.881 | | E(DIHE)=2838.599 E(IMPR)=171.400 E(VDW )=1279.574 E(ELEC)=-23130.174 | | E(HARM)=0.000 E(CDIH)=14.646 E(NCS )=0.000 E(NOE )=50.230 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14364.179 E(kin)=2422.175 temperature=150.203 | | Etotal =-16786.354 grad(E)=19.431 E(BOND)=1201.077 E(ANGL)=786.866 | | E(DIHE)=2843.732 E(IMPR)=173.130 E(VDW )=1318.212 E(ELEC)=-23178.545 | | E(HARM)=0.000 E(CDIH)=12.624 E(NCS )=0.000 E(NOE )=56.550 | | 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)=12.838 E(kin)=16.086 temperature=0.998 | | Etotal =19.081 grad(E)=0.146 E(BOND)=24.379 E(ANGL)=8.772 | | E(DIHE)=3.284 E(IMPR)=6.795 E(VDW )=27.441 E(ELEC)=30.724 | | E(HARM)=0.000 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=1.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14257.573 E(kin)=2440.451 temperature=151.336 | | Etotal =-16698.023 grad(E)=19.626 E(BOND)=1204.726 E(ANGL)=797.214 | | E(DIHE)=2846.805 E(IMPR)=176.036 E(VDW )=1214.008 E(ELEC)=-23006.934 | | E(HARM)=0.000 E(CDIH)=11.600 E(NCS )=0.000 E(NOE )=58.521 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.026 E(kin)=31.352 temperature=1.944 | | Etotal =120.297 grad(E)=0.317 E(BOND)=25.919 E(ANGL)=21.994 | | E(DIHE)=6.374 E(IMPR)=8.595 E(VDW )=97.665 E(ELEC)=175.275 | | E(HARM)=0.000 E(CDIH)=2.084 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 | ------------------------------------------------------------------------------- NBONDS: found 707848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14322.055 E(kin)=2438.178 temperature=151.195 | | Etotal =-16760.233 grad(E)=19.552 E(BOND)=1189.097 E(ANGL)=786.071 | | E(DIHE)=2847.927 E(IMPR)=174.996 E(VDW )=1188.527 E(ELEC)=-23022.791 | | E(HARM)=0.000 E(CDIH)=13.933 E(NCS )=0.000 E(NOE )=62.007 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14344.164 E(kin)=2413.120 temperature=149.641 | | Etotal =-16757.284 grad(E)=19.481 E(BOND)=1192.749 E(ANGL)=782.671 | | E(DIHE)=2841.570 E(IMPR)=176.439 E(VDW )=1224.218 E(ELEC)=-23047.432 | | E(HARM)=0.000 E(CDIH)=14.094 E(NCS )=0.000 E(NOE )=58.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.117 E(kin)=12.918 temperature=0.801 | | Etotal =22.988 grad(E)=0.104 E(BOND)=24.354 E(ANGL)=12.539 | | E(DIHE)=5.129 E(IMPR)=7.951 E(VDW )=23.949 E(ELEC)=35.546 | | E(HARM)=0.000 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=3.917 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14279.220 E(kin)=2433.618 temperature=150.912 | | Etotal =-16712.839 grad(E)=19.590 E(BOND)=1201.732 E(ANGL)=793.578 | | E(DIHE)=2845.497 E(IMPR)=176.137 E(VDW )=1216.561 E(ELEC)=-23017.058 | | E(HARM)=0.000 E(CDIH)=12.224 E(NCS )=0.000 E(NOE )=58.492 | | 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 200 steps ----------------------- | E(kin)+E(total)=129.061 E(kin)=30.315 temperature=1.880 | | Etotal =107.908 grad(E)=0.287 E(BOND)=26.058 E(ANGL)=21.018 | | E(DIHE)=6.496 E(IMPR)=8.441 E(VDW )=85.538 E(ELEC)=153.833 | | E(HARM)=0.000 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=3.284 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/ps] : 0.00254 -0.00791 0.00103 ang. mom. [amu A/ps] : -31426.97533 171587.23881 -40204.93042 kin. ener. [Kcal/mol] : 0.02266 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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)=-14744.561 E(kin)=1982.796 temperature=122.956 | | Etotal =-16727.357 grad(E)=19.745 E(BOND)=1189.097 E(ANGL)=814.685 | | E(DIHE)=2847.927 E(IMPR)=179.258 E(VDW )=1188.527 E(ELEC)=-23022.791 | | E(HARM)=0.000 E(CDIH)=13.933 E(NCS )=0.000 E(NOE )=62.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15192.818 E(kin)=2045.382 temperature=126.837 | | Etotal =-17238.200 grad(E)=18.102 E(BOND)=1117.610 E(ANGL)=705.473 | | E(DIHE)=2838.547 E(IMPR)=160.710 E(VDW )=1300.723 E(ELEC)=-23429.082 | | E(HARM)=0.000 E(CDIH)=16.566 E(NCS )=0.000 E(NOE )=51.252 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15008.574 E(kin)=2071.478 temperature=128.455 | | Etotal =-17080.051 grad(E)=18.512 E(BOND)=1118.096 E(ANGL)=719.883 | | E(DIHE)=2842.383 E(IMPR)=161.229 E(VDW )=1221.415 E(ELEC)=-23219.544 | | E(HARM)=0.000 E(CDIH)=15.473 E(NCS )=0.000 E(NOE )=61.013 | | 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 50 steps ----------------------- | E(kin)+E(total)=143.946 E(kin)=33.301 temperature=2.065 | | Etotal =129.656 grad(E)=0.477 E(BOND)=25.102 E(ANGL)=31.643 | | E(DIHE)=4.995 E(IMPR)=9.686 E(VDW )=34.135 E(ELEC)=111.898 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=3.984 | | 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 709319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15284.563 E(kin)=2037.952 temperature=126.376 | | Etotal =-17322.515 grad(E)=17.648 E(BOND)=1134.219 E(ANGL)=683.266 | | E(DIHE)=2846.853 E(IMPR)=143.224 E(VDW )=1358.075 E(ELEC)=-23558.070 | | E(HARM)=0.000 E(CDIH)=11.232 E(NCS )=0.000 E(NOE )=58.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15245.241 E(kin)=2026.305 temperature=125.654 | | Etotal =-17271.546 grad(E)=18.006 E(BOND)=1099.618 E(ANGL)=693.014 | | E(DIHE)=2843.934 E(IMPR)=154.503 E(VDW )=1347.270 E(ELEC)=-23479.074 | | E(HARM)=0.000 E(CDIH)=12.911 E(NCS )=0.000 E(NOE )=56.278 | | 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)=26.703 E(kin)=16.770 temperature=1.040 | | Etotal =30.210 grad(E)=0.249 E(BOND)=23.720 E(ANGL)=18.650 | | E(DIHE)=5.132 E(IMPR)=6.549 E(VDW )=21.542 E(ELEC)=42.172 | | E(HARM)=0.000 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=3.145 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15126.907 E(kin)=2048.891 temperature=127.055 | | Etotal =-17175.799 grad(E)=18.259 E(BOND)=1108.857 E(ANGL)=706.449 | | E(DIHE)=2843.159 E(IMPR)=157.866 E(VDW )=1284.342 E(ELEC)=-23349.309 | | E(HARM)=0.000 E(CDIH)=14.192 E(NCS )=0.000 E(NOE )=58.646 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.225 E(kin)=34.716 temperature=2.153 | | Etotal =134.273 grad(E)=0.457 E(BOND)=26.110 E(ANGL)=29.241 | | E(DIHE)=5.123 E(IMPR)=8.926 E(VDW )=69.098 E(ELEC)=154.883 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=4.300 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 709653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15277.504 E(kin)=2026.260 temperature=125.651 | | Etotal =-17303.763 grad(E)=17.955 E(BOND)=1090.874 E(ANGL)=698.888 | | E(DIHE)=2841.000 E(IMPR)=158.219 E(VDW )=1260.186 E(ELEC)=-23419.735 | | E(HARM)=0.000 E(CDIH)=9.637 E(NCS )=0.000 E(NOE )=57.167 | | 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)=-15277.077 E(kin)=2015.104 temperature=124.959 | | Etotal =-17292.181 grad(E)=17.935 E(BOND)=1092.743 E(ANGL)=683.002 | | E(DIHE)=2844.317 E(IMPR)=157.033 E(VDW )=1298.126 E(ELEC)=-23436.989 | | E(HARM)=0.000 E(CDIH)=11.045 E(NCS )=0.000 E(NOE )=58.543 | | 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)=8.155 E(kin)=15.631 temperature=0.969 | | Etotal =16.625 grad(E)=0.152 E(BOND)=20.761 E(ANGL)=11.906 | | E(DIHE)=3.239 E(IMPR)=5.384 E(VDW )=31.500 E(ELEC)=43.718 | | E(HARM)=0.000 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=1.894 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15176.964 E(kin)=2037.629 temperature=126.356 | | Etotal =-17214.593 grad(E)=18.151 E(BOND)=1103.486 E(ANGL)=698.633 | | E(DIHE)=2843.545 E(IMPR)=157.589 E(VDW )=1288.937 E(ELEC)=-23378.536 | | E(HARM)=0.000 E(CDIH)=13.143 E(NCS )=0.000 E(NOE )=58.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.674 E(kin)=33.743 temperature=2.092 | | Etotal =122.970 grad(E)=0.413 E(BOND)=25.610 E(ANGL)=27.193 | | E(DIHE)=4.614 E(IMPR)=7.933 E(VDW )=59.632 E(ELEC)=135.418 | | E(HARM)=0.000 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=3.677 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 710346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15282.040 E(kin)=2011.528 temperature=124.738 | | Etotal =-17293.568 grad(E)=18.129 E(BOND)=1094.686 E(ANGL)=703.873 | | E(DIHE)=2850.836 E(IMPR)=154.135 E(VDW )=1261.716 E(ELEC)=-23425.062 | | E(HARM)=0.000 E(CDIH)=9.682 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15281.459 E(kin)=2016.330 temperature=125.036 | | Etotal =-17297.789 grad(E)=17.914 E(BOND)=1087.592 E(ANGL)=690.989 | | E(DIHE)=2848.896 E(IMPR)=153.941 E(VDW )=1253.679 E(ELEC)=-23401.450 | | E(HARM)=0.000 E(CDIH)=9.276 E(NCS )=0.000 E(NOE )=59.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.074 E(kin)=14.505 temperature=0.899 | | Etotal =15.193 grad(E)=0.137 E(BOND)=19.974 E(ANGL)=11.880 | | E(DIHE)=4.033 E(IMPR)=4.640 E(VDW )=6.780 E(ELEC)=24.173 | | E(HARM)=0.000 E(CDIH)=1.263 E(NCS )=0.000 E(NOE )=4.094 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15203.088 E(kin)=2032.304 temperature=126.026 | | Etotal =-17235.392 grad(E)=18.091 E(BOND)=1099.512 E(ANGL)=696.722 | | E(DIHE)=2844.883 E(IMPR)=156.677 E(VDW )=1280.122 E(ELEC)=-23384.264 | | E(HARM)=0.000 E(CDIH)=12.176 E(NCS )=0.000 E(NOE )=58.781 | | 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 200 steps ----------------------- | E(kin)+E(total)=134.888 E(kin)=31.490 temperature=1.953 | | Etotal =112.679 grad(E)=0.378 E(BOND)=25.279 E(ANGL)=24.512 | | E(DIHE)=5.040 E(IMPR)=7.421 E(VDW )=53.959 E(ELEC)=118.313 | | E(HARM)=0.000 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=3.797 | | 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] : -7.56194 0.08729 -17.86486 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/ps] : 0.00309 -0.00072 -0.02335 ang. mom. [amu A/ps] : 32813.77693 -23336.17551 59515.71603 kin. ener. [Kcal/mol] : 0.17952 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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)=-15648.115 E(kin)=1621.372 temperature=100.544 | | Etotal =-17269.488 grad(E)=18.265 E(BOND)=1094.686 E(ANGL)=727.953 | | E(DIHE)=2850.836 E(IMPR)=154.135 E(VDW )=1261.716 E(ELEC)=-23425.062 | | E(HARM)=0.000 E(CDIH)=9.682 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 | ------------------------------------------------------------------------------- NBONDS: found 711186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16100.137 E(kin)=1648.224 temperature=102.209 | | Etotal =-17748.362 grad(E)=16.278 E(BOND)=991.161 E(ANGL)=598.834 | | E(DIHE)=2833.264 E(IMPR)=144.071 E(VDW )=1297.239 E(ELEC)=-23676.141 | | E(HARM)=0.000 E(CDIH)=8.879 E(NCS )=0.000 E(NOE )=54.331 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15922.446 E(kin)=1667.901 temperature=103.429 | | Etotal =-17590.347 grad(E)=16.846 E(BOND)=1019.776 E(ANGL)=634.774 | | E(DIHE)=2846.026 E(IMPR)=141.011 E(VDW )=1258.250 E(ELEC)=-23558.700 | | E(HARM)=0.000 E(CDIH)=9.996 E(NCS )=0.000 E(NOE )=58.521 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.279 E(kin)=27.208 temperature=1.687 | | Etotal =118.471 grad(E)=0.380 E(BOND)=26.098 E(ANGL)=27.724 | | E(DIHE)=5.788 E(IMPR)=4.831 E(VDW )=14.438 E(ELEC)=80.857 | | E(HARM)=0.000 E(CDIH)=1.276 E(NCS )=0.000 E(NOE )=2.201 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 711924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16154.766 E(kin)=1617.949 temperature=100.331 | | Etotal =-17772.715 grad(E)=16.121 E(BOND)=1033.923 E(ANGL)=596.858 | | E(DIHE)=2841.372 E(IMPR)=139.974 E(VDW )=1435.829 E(ELEC)=-23886.615 | | E(HARM)=0.000 E(CDIH)=10.225 E(NCS )=0.000 E(NOE )=55.720 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16138.010 E(kin)=1618.366 temperature=100.357 | | Etotal =-17756.376 grad(E)=16.313 E(BOND)=1001.674 E(ANGL)=603.541 | | E(DIHE)=2836.249 E(IMPR)=137.067 E(VDW )=1381.811 E(ELEC)=-23784.064 | | E(HARM)=0.000 E(CDIH)=9.981 E(NCS )=0.000 E(NOE )=57.366 | | 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)=12.991 E(kin)=13.104 temperature=0.813 | | Etotal =15.861 grad(E)=0.193 E(BOND)=18.312 E(ANGL)=9.622 | | E(DIHE)=3.770 E(IMPR)=4.243 E(VDW )=51.000 E(ELEC)=65.125 | | E(HARM)=0.000 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=3.462 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16030.228 E(kin)=1643.133 temperature=101.893 | | Etotal =-17673.361 grad(E)=16.579 E(BOND)=1010.725 E(ANGL)=619.157 | | E(DIHE)=2841.137 E(IMPR)=139.039 E(VDW )=1320.030 E(ELEC)=-23671.382 | | E(HARM)=0.000 E(CDIH)=9.988 E(NCS )=0.000 E(NOE )=57.943 | | 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)=145.342 E(kin)=32.702 temperature=2.028 | | Etotal =118.469 grad(E)=0.402 E(BOND)=24.293 E(ANGL)=25.970 | | E(DIHE)=6.911 E(IMPR)=4.956 E(VDW )=72.260 E(ELEC)=134.488 | | E(HARM)=0.000 E(CDIH)=1.214 E(NCS )=0.000 E(NOE )=2.958 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 713134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16177.244 E(kin)=1610.544 temperature=99.872 | | Etotal =-17787.788 grad(E)=16.005 E(BOND)=1007.772 E(ANGL)=609.390 | | E(DIHE)=2842.288 E(IMPR)=140.985 E(VDW )=1348.593 E(ELEC)=-23801.610 | | E(HARM)=0.000 E(CDIH)=11.009 E(NCS )=0.000 E(NOE )=53.785 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16171.256 E(kin)=1614.942 temperature=100.145 | | Etotal =-17786.199 grad(E)=16.234 E(BOND)=995.395 E(ANGL)=598.518 | | E(DIHE)=2843.572 E(IMPR)=135.675 E(VDW )=1387.537 E(ELEC)=-23816.081 | | E(HARM)=0.000 E(CDIH)=11.254 E(NCS )=0.000 E(NOE )=57.931 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.948 E(kin)=14.942 temperature=0.927 | | Etotal =17.254 grad(E)=0.207 E(BOND)=19.272 E(ANGL)=12.815 | | E(DIHE)=3.580 E(IMPR)=3.780 E(VDW )=22.284 E(ELEC)=23.057 | | E(HARM)=0.000 E(CDIH)=1.275 E(NCS )=0.000 E(NOE )=3.858 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16077.238 E(kin)=1633.736 temperature=101.310 | | Etotal =-17710.974 grad(E)=16.464 E(BOND)=1005.615 E(ANGL)=612.278 | | E(DIHE)=2841.949 E(IMPR)=137.918 E(VDW )=1342.533 E(ELEC)=-23719.615 | | E(HARM)=0.000 E(CDIH)=10.410 E(NCS )=0.000 E(NOE )=57.939 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.171 E(kin)=31.048 temperature=1.925 | | Etotal =110.839 grad(E)=0.386 E(BOND)=23.863 E(ANGL)=24.475 | | E(DIHE)=6.118 E(IMPR)=4.863 E(VDW )=68.259 E(ELEC)=129.954 | | E(HARM)=0.000 E(CDIH)=1.371 E(NCS )=0.000 E(NOE )=3.285 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 715372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16148.073 E(kin)=1597.298 temperature=99.051 | | Etotal =-17745.371 grad(E)=16.514 E(BOND)=1013.841 E(ANGL)=609.804 | | E(DIHE)=2834.456 E(IMPR)=147.188 E(VDW )=1295.033 E(ELEC)=-23716.437 | | E(HARM)=0.000 E(CDIH)=11.761 E(NCS )=0.000 E(NOE )=58.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16166.487 E(kin)=1609.294 temperature=99.795 | | Etotal =-17775.781 grad(E)=16.247 E(BOND)=990.144 E(ANGL)=607.831 | | E(DIHE)=2835.432 E(IMPR)=136.500 E(VDW )=1288.044 E(ELEC)=-23702.832 | | E(HARM)=0.000 E(CDIH)=12.359 E(NCS )=0.000 E(NOE )=56.741 | | 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)=6.762 E(kin)=14.141 temperature=0.877 | | Etotal =17.528 grad(E)=0.257 E(BOND)=20.408 E(ANGL)=10.683 | | E(DIHE)=3.428 E(IMPR)=5.473 E(VDW )=20.204 E(ELEC)=27.612 | | E(HARM)=0.000 E(CDIH)=1.151 E(NCS )=0.000 E(NOE )=2.356 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16099.550 E(kin)=1627.626 temperature=100.931 | | Etotal =-17727.176 grad(E)=16.410 E(BOND)=1001.747 E(ANGL)=611.166 | | E(DIHE)=2840.319 E(IMPR)=137.563 E(VDW )=1328.911 E(ELEC)=-23715.419 | | E(HARM)=0.000 E(CDIH)=10.897 E(NCS )=0.000 E(NOE )=57.640 | | 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 200 steps ----------------------- | E(kin)+E(total)=124.144 E(kin)=29.749 temperature=1.845 | | Etotal =100.390 grad(E)=0.370 E(BOND)=24.002 E(ANGL)=21.944 | | E(DIHE)=6.243 E(IMPR)=5.060 E(VDW )=64.445 E(ELEC)=113.619 | | E(HARM)=0.000 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=3.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/ps] : 0.00016 -0.00115 -0.00271 ang. mom. [amu A/ps] : 72004.40879 11231.07023 65404.17188 kin. ener. [Kcal/mol] : 0.00281 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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)=-16532.347 E(kin)=1213.024 temperature=75.221 | | Etotal =-17745.371 grad(E)=16.514 E(BOND)=1013.841 E(ANGL)=609.804 | | E(DIHE)=2834.456 E(IMPR)=147.188 E(VDW )=1295.033 E(ELEC)=-23716.437 | | E(HARM)=0.000 E(CDIH)=11.761 E(NCS )=0.000 E(NOE )=58.982 | | 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 716564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16998.959 E(kin)=1229.187 temperature=76.224 | | Etotal =-18228.147 grad(E)=14.134 E(BOND)=926.986 E(ANGL)=513.859 | | E(DIHE)=2835.346 E(IMPR)=119.408 E(VDW )=1394.937 E(ELEC)=-24083.364 | | E(HARM)=0.000 E(CDIH)=12.325 E(NCS )=0.000 E(NOE )=52.356 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16826.849 E(kin)=1266.159 temperature=78.516 | | Etotal =-18093.007 grad(E)=14.561 E(BOND)=914.666 E(ANGL)=532.489 | | E(DIHE)=2832.101 E(IMPR)=124.037 E(VDW )=1326.275 E(ELEC)=-23890.294 | | E(HARM)=0.000 E(CDIH)=10.893 E(NCS )=0.000 E(NOE )=56.825 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.357 E(kin)=32.812 temperature=2.035 | | Etotal =115.403 grad(E)=0.504 E(BOND)=23.732 E(ANGL)=22.825 | | E(DIHE)=2.334 E(IMPR)=5.952 E(VDW )=32.825 E(ELEC)=112.460 | | E(HARM)=0.000 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=3.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17055.220 E(kin)=1210.332 temperature=75.054 | | Etotal =-18265.552 grad(E)=13.769 E(BOND)=930.252 E(ANGL)=495.536 | | E(DIHE)=2832.435 E(IMPR)=117.117 E(VDW )=1486.824 E(ELEC)=-24198.461 | | E(HARM)=0.000 E(CDIH)=12.577 E(NCS )=0.000 E(NOE )=58.169 | | 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)=-17035.176 E(kin)=1215.458 temperature=75.372 | | Etotal =-18250.634 grad(E)=14.001 E(BOND)=902.475 E(ANGL)=509.179 | | E(DIHE)=2836.173 E(IMPR)=116.900 E(VDW )=1451.622 E(ELEC)=-24134.200 | | E(HARM)=0.000 E(CDIH)=11.896 E(NCS )=0.000 E(NOE )=55.322 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.896 E(kin)=15.780 temperature=0.979 | | Etotal =18.752 grad(E)=0.261 E(BOND)=19.702 E(ANGL)=10.958 | | E(DIHE)=2.710 E(IMPR)=3.899 E(VDW )=25.672 E(ELEC)=38.207 | | E(HARM)=0.000 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=2.168 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16931.012 E(kin)=1240.808 temperature=76.944 | | Etotal =-18171.821 grad(E)=14.281 E(BOND)=908.570 E(ANGL)=520.834 | | E(DIHE)=2834.137 E(IMPR)=120.468 E(VDW )=1388.949 E(ELEC)=-24012.247 | | E(HARM)=0.000 E(CDIH)=11.394 E(NCS )=0.000 E(NOE )=56.073 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.725 E(kin)=36.131 temperature=2.241 | | Etotal =114.220 grad(E)=0.490 E(BOND)=22.646 E(ANGL)=21.363 | | E(DIHE)=3.247 E(IMPR)=6.168 E(VDW )=69.255 E(ELEC)=148.074 | | E(HARM)=0.000 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=2.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17061.506 E(kin)=1220.886 temperature=75.709 | | Etotal =-18282.392 grad(E)=13.750 E(BOND)=899.038 E(ANGL)=488.875 | | E(DIHE)=2837.487 E(IMPR)=125.277 E(VDW )=1418.453 E(ELEC)=-24110.773 | | E(HARM)=0.000 E(CDIH)=8.088 E(NCS )=0.000 E(NOE )=51.163 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17062.549 E(kin)=1210.608 temperature=75.072 | | Etotal =-18273.158 grad(E)=13.920 E(BOND)=901.862 E(ANGL)=501.742 | | E(DIHE)=2832.836 E(IMPR)=116.770 E(VDW )=1449.950 E(ELEC)=-24142.441 | | E(HARM)=0.000 E(CDIH)=9.886 E(NCS )=0.000 E(NOE )=56.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.772 E(kin)=12.396 temperature=0.769 | | Etotal =12.910 grad(E)=0.223 E(BOND)=19.575 E(ANGL)=9.816 | | E(DIHE)=2.239 E(IMPR)=3.848 E(VDW )=30.195 E(ELEC)=37.906 | | E(HARM)=0.000 E(CDIH)=1.272 E(NCS )=0.000 E(NOE )=2.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16974.858 E(kin)=1230.742 temperature=76.320 | | Etotal =-18205.600 grad(E)=14.161 E(BOND)=906.334 E(ANGL)=514.470 | | E(DIHE)=2833.704 E(IMPR)=119.236 E(VDW )=1409.282 E(ELEC)=-24055.645 | | E(HARM)=0.000 E(CDIH)=10.892 E(NCS )=0.000 E(NOE )=56.128 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.754 E(kin)=33.529 temperature=2.079 | | Etotal =105.048 grad(E)=0.453 E(BOND)=21.900 E(ANGL)=20.430 | | E(DIHE)=3.012 E(IMPR)=5.774 E(VDW )=65.790 E(ELEC)=137.343 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=2.676 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 718970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17032.201 E(kin)=1203.189 temperature=74.611 | | Etotal =-18235.390 grad(E)=14.081 E(BOND)=913.860 E(ANGL)=524.863 | | E(DIHE)=2834.918 E(IMPR)=120.315 E(VDW )=1389.931 E(ELEC)=-24083.418 | | E(HARM)=0.000 E(CDIH)=9.185 E(NCS )=0.000 E(NOE )=54.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17047.090 E(kin)=1205.751 temperature=74.770 | | Etotal =-18252.841 grad(E)=13.964 E(BOND)=897.964 E(ANGL)=509.675 | | E(DIHE)=2838.507 E(IMPR)=118.670 E(VDW )=1393.515 E(ELEC)=-24077.204 | | E(HARM)=0.000 E(CDIH)=10.189 E(NCS )=0.000 E(NOE )=55.843 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.420 E(kin)=9.252 temperature=0.574 | | Etotal =15.430 grad(E)=0.172 E(BOND)=16.972 E(ANGL)=10.437 | | E(DIHE)=2.860 E(IMPR)=4.885 E(VDW )=11.967 E(ELEC)=22.310 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=3.054 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16992.916 E(kin)=1224.494 temperature=75.933 | | Etotal =-18217.410 grad(E)=14.111 E(BOND)=904.242 E(ANGL)=513.271 | | E(DIHE)=2834.904 E(IMPR)=119.094 E(VDW )=1405.341 E(ELEC)=-24061.035 | | E(HARM)=0.000 E(CDIH)=10.716 E(NCS )=0.000 E(NOE )=56.057 | | 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)=119.309 E(kin)=31.331 temperature=1.943 | | Etotal =93.564 grad(E)=0.411 E(BOND)=21.092 E(ANGL)=18.563 | | E(DIHE)=3.630 E(IMPR)=5.570 E(VDW )=57.694 E(ELEC)=119.828 | | E(HARM)=0.000 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=2.778 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/ps] : -0.00767 0.01066 -0.00909 ang. mom. [amu A/ps] : -25998.20377 13523.02316 1653.83488 kin. ener. [Kcal/mol] : 0.08253 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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)=-17422.711 E(kin)=812.679 temperature=50.395 | | Etotal =-18235.390 grad(E)=14.081 E(BOND)=913.860 E(ANGL)=524.863 | | E(DIHE)=2834.918 E(IMPR)=120.315 E(VDW )=1389.931 E(ELEC)=-24083.418 | | E(HARM)=0.000 E(CDIH)=9.185 E(NCS )=0.000 E(NOE )=54.956 | | 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 720282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17883.208 E(kin)=825.337 temperature=51.180 | | Etotal =-18708.545 grad(E)=11.320 E(BOND)=802.470 E(ANGL)=412.008 | | E(DIHE)=2822.465 E(IMPR)=97.544 E(VDW )=1430.662 E(ELEC)=-24334.998 | | E(HARM)=0.000 E(CDIH)=9.776 E(NCS )=0.000 E(NOE )=51.529 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17721.195 E(kin)=862.321 temperature=53.474 | | Etotal =-18583.515 grad(E)=11.821 E(BOND)=816.591 E(ANGL)=432.847 | | E(DIHE)=2827.083 E(IMPR)=101.468 E(VDW )=1394.319 E(ELEC)=-24219.664 | | E(HARM)=0.000 E(CDIH)=8.950 E(NCS )=0.000 E(NOE )=54.891 | | 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 50 steps ----------------------- | E(kin)+E(total)=138.618 E(kin)=34.844 temperature=2.161 | | Etotal =111.617 grad(E)=0.609 E(BOND)=24.429 E(ANGL)=27.509 | | E(DIHE)=4.466 E(IMPR)=4.808 E(VDW )=19.234 E(ELEC)=78.486 | | E(HARM)=0.000 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=3.642 | | 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 720893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17930.523 E(kin)=821.783 temperature=50.960 | | Etotal =-18752.307 grad(E)=10.871 E(BOND)=825.278 E(ANGL)=389.167 | | E(DIHE)=2820.659 E(IMPR)=89.928 E(VDW )=1525.550 E(ELEC)=-24472.073 | | E(HARM)=0.000 E(CDIH)=10.772 E(NCS )=0.000 E(NOE )=58.412 | | 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)=-17908.684 E(kin)=811.753 temperature=50.338 | | Etotal =-18720.438 grad(E)=11.208 E(BOND)=803.567 E(ANGL)=405.249 | | E(DIHE)=2822.951 E(IMPR)=92.464 E(VDW )=1491.801 E(ELEC)=-24400.772 | | E(HARM)=0.000 E(CDIH)=9.420 E(NCS )=0.000 E(NOE )=54.882 | | 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)=10.841 E(kin)=12.705 temperature=0.788 | | Etotal =16.992 grad(E)=0.295 E(BOND)=14.841 E(ANGL)=9.387 | | E(DIHE)=2.704 E(IMPR)=2.492 E(VDW )=34.893 E(ELEC)=46.955 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=2.012 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17814.939 E(kin)=837.037 temperature=51.906 | | Etotal =-18651.977 grad(E)=11.515 E(BOND)=810.079 E(ANGL)=419.048 | | E(DIHE)=2825.017 E(IMPR)=96.966 E(VDW )=1443.060 E(ELEC)=-24310.218 | | E(HARM)=0.000 E(CDIH)=9.185 E(NCS )=0.000 E(NOE )=54.886 | | 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)=135.846 E(kin)=36.428 temperature=2.259 | | Etotal =105.169 grad(E)=0.568 E(BOND)=21.235 E(ANGL)=24.756 | | E(DIHE)=4.230 E(IMPR)=5.910 E(VDW )=56.298 E(ELEC)=111.276 | | E(HARM)=0.000 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=2.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17937.260 E(kin)=806.817 temperature=50.032 | | Etotal =-18744.078 grad(E)=10.997 E(BOND)=816.102 E(ANGL)=409.813 | | E(DIHE)=2822.725 E(IMPR)=97.221 E(VDW )=1470.374 E(ELEC)=-24419.370 | | E(HARM)=0.000 E(CDIH)=10.233 E(NCS )=0.000 E(NOE )=48.824 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17941.024 E(kin)=806.878 temperature=50.036 | | Etotal =-18747.902 grad(E)=11.108 E(BOND)=800.718 E(ANGL)=403.449 | | E(DIHE)=2822.879 E(IMPR)=92.012 E(VDW )=1494.946 E(ELEC)=-24426.568 | | E(HARM)=0.000 E(CDIH)=10.704 E(NCS )=0.000 E(NOE )=53.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.556 E(kin)=11.213 temperature=0.695 | | Etotal =11.070 grad(E)=0.212 E(BOND)=14.720 E(ANGL)=7.477 | | E(DIHE)=1.505 E(IMPR)=3.646 E(VDW )=18.277 E(ELEC)=22.492 | | E(HARM)=0.000 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=3.686 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17856.968 E(kin)=826.984 temperature=51.282 | | Etotal =-18683.952 grad(E)=11.379 E(BOND)=806.959 E(ANGL)=413.848 | | E(DIHE)=2824.304 E(IMPR)=95.315 E(VDW )=1460.355 E(ELEC)=-24349.001 | | E(HARM)=0.000 E(CDIH)=9.691 E(NCS )=0.000 E(NOE )=54.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.856 E(kin)=33.596 temperature=2.083 | | Etotal =97.259 grad(E)=0.517 E(BOND)=19.807 E(ANGL)=21.938 | | E(DIHE)=3.701 E(IMPR)=5.759 E(VDW )=53.128 E(ELEC)=106.920 | | E(HARM)=0.000 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=3.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17914.944 E(kin)=790.851 temperature=49.042 | | Etotal =-18705.795 grad(E)=11.466 E(BOND)=811.086 E(ANGL)=419.272 | | E(DIHE)=2824.185 E(IMPR)=101.660 E(VDW )=1440.393 E(ELEC)=-24365.678 | | E(HARM)=0.000 E(CDIH)=9.239 E(NCS )=0.000 E(NOE )=54.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17923.461 E(kin)=803.602 temperature=49.833 | | Etotal =-18727.063 grad(E)=11.173 E(BOND)=796.774 E(ANGL)=410.879 | | E(DIHE)=2820.456 E(IMPR)=97.527 E(VDW )=1446.203 E(ELEC)=-24363.589 | | E(HARM)=0.000 E(CDIH)=9.886 E(NCS )=0.000 E(NOE )=54.802 | | 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)=5.498 E(kin)=9.441 temperature=0.585 | | Etotal =9.963 grad(E)=0.149 E(BOND)=12.256 E(ANGL)=6.745 | | E(DIHE)=2.915 E(IMPR)=2.619 E(VDW )=10.496 E(ELEC)=15.983 | | E(HARM)=0.000 E(CDIH)=1.143 E(NCS )=0.000 E(NOE )=2.006 | | 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)=-17873.591 E(kin)=821.139 temperature=50.920 | | Etotal =-18694.729 grad(E)=11.328 E(BOND)=804.412 E(ANGL)=413.106 | | E(DIHE)=2823.342 E(IMPR)=95.868 E(VDW )=1456.817 E(ELEC)=-24352.648 | | E(HARM)=0.000 E(CDIH)=9.740 E(NCS )=0.000 E(NOE )=54.633 | | 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 200 steps ----------------------- | E(kin)+E(total)=112.767 E(kin)=31.166 temperature=1.933 | | Etotal =86.416 grad(E)=0.462 E(BOND)=18.741 E(ANGL)=19.338 | | E(DIHE)=3.896 E(IMPR)=5.245 E(VDW )=46.712 E(ELEC)=93.154 | | E(HARM)=0.000 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=2.980 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/ps] : -0.00029 0.00591 -0.00971 ang. mom. [amu A/ps] : 9809.31335 -33243.35685 -7982.15092 kin. ener. [Kcal/mol] : 0.04176 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56194 0.08729 -17.86486 velocity [A/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)=-18298.272 E(kin)=407.523 temperature=25.271 | | Etotal =-18705.795 grad(E)=11.466 E(BOND)=811.086 E(ANGL)=419.272 | | E(DIHE)=2824.185 E(IMPR)=101.660 E(VDW )=1440.393 E(ELEC)=-24365.678 | | E(HARM)=0.000 E(CDIH)=9.239 E(NCS )=0.000 E(NOE )=54.049 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18741.921 E(kin)=419.293 temperature=26.001 | | Etotal =-19161.214 grad(E)=7.984 E(BOND)=716.207 E(ANGL)=322.954 | | E(DIHE)=2816.960 E(IMPR)=74.778 E(VDW )=1524.706 E(ELEC)=-24676.511 | | E(HARM)=0.000 E(CDIH)=9.215 E(NCS )=0.000 E(NOE )=50.476 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18584.578 E(kin)=457.123 temperature=28.347 | | Etotal =-19041.701 grad(E)=8.701 E(BOND)=715.593 E(ANGL)=341.639 | | E(DIHE)=2816.407 E(IMPR)=80.927 E(VDW )=1459.040 E(ELEC)=-24516.859 | | E(HARM)=0.000 E(CDIH)=9.336 E(NCS )=0.000 E(NOE )=52.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.347 E(kin)=31.576 temperature=1.958 | | Etotal =108.368 grad(E)=0.717 E(BOND)=17.314 E(ANGL)=20.787 | | E(DIHE)=2.344 E(IMPR)=6.175 E(VDW )=32.433 E(ELEC)=97.314 | | E(HARM)=0.000 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=1.892 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 723435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18793.288 E(kin)=410.244 temperature=25.440 | | Etotal =-19203.532 grad(E)=7.553 E(BOND)=716.282 E(ANGL)=305.295 | | E(DIHE)=2816.645 E(IMPR)=72.808 E(VDW )=1589.747 E(ELEC)=-24767.719 | | E(HARM)=0.000 E(CDIH)=9.436 E(NCS )=0.000 E(NOE )=53.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18773.659 E(kin)=409.071 temperature=25.367 | | Etotal =-19182.731 grad(E)=7.849 E(BOND)=700.313 E(ANGL)=314.744 | | E(DIHE)=2817.158 E(IMPR)=72.552 E(VDW )=1573.188 E(ELEC)=-24723.804 | | E(HARM)=0.000 E(CDIH)=9.942 E(NCS )=0.000 E(NOE )=53.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.574 E(kin)=8.568 temperature=0.531 | | Etotal =14.319 grad(E)=0.277 E(BOND)=12.752 E(ANGL)=7.554 | | E(DIHE)=1.539 E(IMPR)=2.259 E(VDW )=23.482 E(ELEC)=34.915 | | E(HARM)=0.000 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=1.998 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18679.119 E(kin)=433.097 temperature=26.857 | | Etotal =-19112.216 grad(E)=8.275 E(BOND)=707.953 E(ANGL)=328.191 | | E(DIHE)=2816.782 E(IMPR)=76.740 E(VDW )=1516.114 E(ELEC)=-24620.331 | | E(HARM)=0.000 E(CDIH)=9.639 E(NCS )=0.000 E(NOE )=52.695 | | 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 100 steps ----------------------- | E(kin)+E(total)=134.367 E(kin)=33.354 temperature=2.068 | | Etotal =104.626 grad(E)=0.691 E(BOND)=17.016 E(ANGL)=20.626 | | E(DIHE)=2.018 E(IMPR)=6.257 E(VDW )=63.711 E(ELEC)=126.693 | | E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=2.004 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 723885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18796.658 E(kin)=403.896 temperature=25.046 | | Etotal =-19200.554 grad(E)=7.648 E(BOND)=699.116 E(ANGL)=313.924 | | E(DIHE)=2820.101 E(IMPR)=76.519 E(VDW )=1502.312 E(ELEC)=-24670.066 | | E(HARM)=0.000 E(CDIH)=8.877 E(NCS )=0.000 E(NOE )=48.663 | | 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)=-18798.125 E(kin)=403.481 temperature=25.020 | | Etotal =-19201.607 grad(E)=7.739 E(BOND)=699.902 E(ANGL)=317.091 | | E(DIHE)=2819.053 E(IMPR)=71.790 E(VDW )=1536.474 E(ELEC)=-24706.525 | | E(HARM)=0.000 E(CDIH)=8.955 E(NCS )=0.000 E(NOE )=51.654 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.461 E(kin)=5.768 temperature=0.358 | | Etotal =5.799 grad(E)=0.184 E(BOND)=12.421 E(ANGL)=6.042 | | E(DIHE)=1.395 E(IMPR)=2.439 E(VDW )=31.079 E(ELEC)=34.883 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=1.042 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18718.787 E(kin)=423.225 temperature=26.245 | | Etotal =-19142.013 grad(E)=8.096 E(BOND)=705.269 E(ANGL)=324.491 | | E(DIHE)=2817.539 E(IMPR)=75.090 E(VDW )=1522.901 E(ELEC)=-24649.063 | | E(HARM)=0.000 E(CDIH)=9.411 E(NCS )=0.000 E(NOE )=52.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.225 E(kin)=30.784 temperature=1.909 | | Etotal =95.314 grad(E)=0.627 E(BOND)=16.089 E(ANGL)=17.977 | | E(DIHE)=2.124 E(IMPR)=5.791 E(VDW )=55.858 E(ELEC)=112.949 | | E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=1.811 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 725635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18775.850 E(kin)=390.266 temperature=24.201 | | Etotal =-19166.116 grad(E)=8.140 E(BOND)=710.680 E(ANGL)=327.387 | | E(DIHE)=2825.482 E(IMPR)=78.152 E(VDW )=1516.713 E(ELEC)=-24685.785 | | E(HARM)=0.000 E(CDIH)=7.818 E(NCS )=0.000 E(NOE )=53.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18788.418 E(kin)=400.553 temperature=24.839 | | Etotal =-19188.971 grad(E)=7.784 E(BOND)=696.319 E(ANGL)=321.480 | | E(DIHE)=2820.253 E(IMPR)=74.249 E(VDW )=1496.041 E(ELEC)=-24658.780 | | E(HARM)=0.000 E(CDIH)=8.541 E(NCS )=0.000 E(NOE )=52.924 | | 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 50 steps ----------------------- | E(kin)+E(total)=4.620 E(kin)=4.485 temperature=0.278 | | Etotal =7.444 grad(E)=0.138 E(BOND)=12.432 E(ANGL)=6.234 | | E(DIHE)=1.927 E(IMPR)=2.241 E(VDW )=8.006 E(ELEC)=16.934 | | E(HARM)=0.000 E(CDIH)=0.704 E(NCS )=0.000 E(NOE )=1.919 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18736.195 E(kin)=417.557 temperature=25.893 | | Etotal =-19153.752 grad(E)=8.018 E(BOND)=703.032 E(ANGL)=323.739 | | E(DIHE)=2818.218 E(IMPR)=74.880 E(VDW )=1516.186 E(ELEC)=-24651.492 | | E(HARM)=0.000 E(CDIH)=9.194 E(NCS )=0.000 E(NOE )=52.492 | | 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 200 steps ----------------------- | E(kin)+E(total)=110.917 E(kin)=28.498 temperature=1.767 | | Etotal =85.093 grad(E)=0.564 E(BOND)=15.742 E(ANGL)=15.931 | | E(DIHE)=2.386 E(IMPR)=5.151 E(VDW )=49.914 E(ELEC)=98.272 | | E(HARM)=0.000 E(CDIH)=0.877 E(NCS )=0.000 E(NOE )=1.856 | | 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] : -7.56194 0.08729 -17.86486 velocity [A/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= 16230 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19166.116 grad(E)=8.140 E(BOND)=710.680 E(ANGL)=327.387 | | E(DIHE)=2825.482 E(IMPR)=78.152 E(VDW )=1516.713 E(ELEC)=-24685.785 | | E(HARM)=0.000 E(CDIH)=7.818 E(NCS )=0.000 E(NOE )=53.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-19174.125 grad(E)=7.881 E(BOND)=706.933 E(ANGL)=324.067 | | E(DIHE)=2825.456 E(IMPR)=77.507 E(VDW )=1516.603 E(ELEC)=-24685.955 | | E(HARM)=0.000 E(CDIH)=7.818 E(NCS )=0.000 E(NOE )=53.446 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-19234.490 grad(E)=5.699 E(BOND)=677.895 E(ANGL)=299.749 | | E(DIHE)=2825.261 E(IMPR)=73.014 E(VDW )=1515.700 E(ELEC)=-24687.491 | | E(HARM)=0.000 E(CDIH)=7.861 E(NCS )=0.000 E(NOE )=53.521 | | 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 =-19293.328 grad(E)=4.238 E(BOND)=642.775 E(ANGL)=282.030 | | E(DIHE)=2825.113 E(IMPR)=71.738 E(VDW )=1514.134 E(ELEC)=-24691.137 | | E(HARM)=0.000 E(CDIH)=8.296 E(NCS )=0.000 E(NOE )=53.723 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-19318.201 grad(E)=5.982 E(BOND)=620.109 E(ANGL)=274.895 | | E(DIHE)=2824.134 E(IMPR)=78.525 E(VDW )=1511.742 E(ELEC)=-24689.075 | | E(HARM)=0.000 E(CDIH)=7.886 E(NCS )=0.000 E(NOE )=53.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-19320.297 grad(E)=4.588 E(BOND)=623.565 E(ANGL)=276.021 | | E(DIHE)=2824.321 E(IMPR)=71.513 E(VDW )=1512.233 E(ELEC)=-24689.524 | | E(HARM)=0.000 E(CDIH)=7.963 E(NCS )=0.000 E(NOE )=53.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-19351.074 grad(E)=2.516 E(BOND)=609.877 E(ANGL)=267.768 | | E(DIHE)=2823.166 E(IMPR)=64.311 E(VDW )=1509.216 E(ELEC)=-24686.379 | | E(HARM)=0.000 E(CDIH)=7.591 E(NCS )=0.000 E(NOE )=53.376 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-19351.694 grad(E)=2.830 E(BOND)=609.390 E(ANGL)=267.162 | | E(DIHE)=2822.996 E(IMPR)=64.976 E(VDW )=1508.762 E(ELEC)=-24685.866 | | E(HARM)=0.000 E(CDIH)=7.543 E(NCS )=0.000 E(NOE )=53.343 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-19364.351 grad(E)=2.479 E(BOND)=604.564 E(ANGL)=263.500 | | E(DIHE)=2822.731 E(IMPR)=62.413 E(VDW )=1506.555 E(ELEC)=-24684.981 | | E(HARM)=0.000 E(CDIH)=7.689 E(NCS )=0.000 E(NOE )=53.178 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-19364.396 grad(E)=2.629 E(BOND)=604.380 E(ANGL)=263.353 | | E(DIHE)=2822.720 E(IMPR)=62.789 E(VDW )=1506.422 E(ELEC)=-24684.925 | | E(HARM)=0.000 E(CDIH)=7.699 E(NCS )=0.000 E(NOE )=53.168 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-19376.992 grad(E)=2.542 E(BOND)=599.642 E(ANGL)=259.901 | | E(DIHE)=2822.570 E(IMPR)=61.874 E(VDW )=1503.561 E(ELEC)=-24685.604 | | E(HARM)=0.000 E(CDIH)=8.071 E(NCS )=0.000 E(NOE )=52.993 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-19377.281 grad(E)=2.953 E(BOND)=599.235 E(ANGL)=259.536 | | E(DIHE)=2822.551 E(IMPR)=62.930 E(VDW )=1503.078 E(ELEC)=-24685.723 | | E(HARM)=0.000 E(CDIH)=8.146 E(NCS )=0.000 E(NOE )=52.966 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-19393.389 grad(E)=1.974 E(BOND)=596.911 E(ANGL)=256.455 | | E(DIHE)=2821.816 E(IMPR)=59.297 E(VDW )=1499.489 E(ELEC)=-24688.550 | | E(HARM)=0.000 E(CDIH)=8.402 E(NCS )=0.000 E(NOE )=52.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-19394.462 grad(E)=2.441 E(BOND)=597.306 E(ANGL)=256.155 | | E(DIHE)=2821.601 E(IMPR)=60.335 E(VDW )=1498.380 E(ELEC)=-24689.484 | | E(HARM)=0.000 E(CDIH)=8.497 E(NCS )=0.000 E(NOE )=52.748 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-19406.435 grad(E)=2.484 E(BOND)=596.512 E(ANGL)=254.369 | | E(DIHE)=2820.946 E(IMPR)=60.745 E(VDW )=1494.986 E(ELEC)=-24694.822 | | E(HARM)=0.000 E(CDIH)=8.174 E(NCS )=0.000 E(NOE )=52.654 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-19406.440 grad(E)=2.533 E(BOND)=596.552 E(ANGL)=254.369 | | E(DIHE)=2820.934 E(IMPR)=60.888 E(VDW )=1494.923 E(ELEC)=-24694.927 | | E(HARM)=0.000 E(CDIH)=8.169 E(NCS )=0.000 E(NOE )=52.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-19420.280 grad(E)=2.092 E(BOND)=597.927 E(ANGL)=252.718 | | E(DIHE)=2820.631 E(IMPR)=58.581 E(VDW )=1491.637 E(ELEC)=-24702.327 | | E(HARM)=0.000 E(CDIH)=7.913 E(NCS )=0.000 E(NOE )=52.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-19420.625 grad(E)=2.434 E(BOND)=598.772 E(ANGL)=252.771 | | E(DIHE)=2820.590 E(IMPR)=59.315 E(VDW )=1491.091 E(ELEC)=-24703.687 | | E(HARM)=0.000 E(CDIH)=7.878 E(NCS )=0.000 E(NOE )=52.645 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-19437.329 grad(E)=1.805 E(BOND)=599.316 E(ANGL)=250.131 | | E(DIHE)=2820.268 E(IMPR)=58.250 E(VDW )=1488.085 E(ELEC)=-24714.060 | | E(HARM)=0.000 E(CDIH)=7.971 E(NCS )=0.000 E(NOE )=52.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-19438.697 grad(E)=2.311 E(BOND)=601.132 E(ANGL)=250.440 | | E(DIHE)=2820.183 E(IMPR)=59.559 E(VDW )=1487.157 E(ELEC)=-24717.975 | | E(HARM)=0.000 E(CDIH)=8.054 E(NCS )=0.000 E(NOE )=52.753 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-19443.409 grad(E)=4.666 E(BOND)=607.031 E(ANGL)=250.163 | | E(DIHE)=2819.597 E(IMPR)=67.721 E(VDW )=1484.441 E(ELEC)=-24733.077 | | E(HARM)=0.000 E(CDIH)=7.946 E(NCS )=0.000 E(NOE )=52.769 | | 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= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-19448.218 grad(E)=2.554 E(BOND)=603.106 E(ANGL)=249.633 | | E(DIHE)=2819.820 E(IMPR)=59.924 E(VDW )=1485.393 E(ELEC)=-24726.814 | | E(HARM)=0.000 E(CDIH)=7.967 E(NCS )=0.000 E(NOE )=52.752 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-19456.522 grad(E)=1.973 E(BOND)=607.246 E(ANGL)=249.141 | | E(DIHE)=2819.573 E(IMPR)=58.740 E(VDW )=1483.962 E(ELEC)=-24735.724 | | E(HARM)=0.000 E(CDIH)=7.828 E(NCS )=0.000 E(NOE )=52.712 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-19456.660 grad(E)=1.725 E(BOND)=606.488 E(ANGL)=249.059 | | E(DIHE)=2819.598 E(IMPR)=58.263 E(VDW )=1484.097 E(ELEC)=-24734.715 | | E(HARM)=0.000 E(CDIH)=7.836 E(NCS )=0.000 E(NOE )=52.715 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-19462.054 grad(E)=1.254 E(BOND)=606.598 E(ANGL)=248.263 | | E(DIHE)=2819.403 E(IMPR)=57.115 E(VDW )=1483.540 E(ELEC)=-24737.440 | | E(HARM)=0.000 E(CDIH)=7.777 E(NCS )=0.000 E(NOE )=52.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-19463.082 grad(E)=1.744 E(BOND)=607.339 E(ANGL)=248.120 | | E(DIHE)=2819.285 E(IMPR)=57.777 E(VDW )=1483.226 E(ELEC)=-24739.254 | | E(HARM)=0.000 E(CDIH)=7.749 E(NCS )=0.000 E(NOE )=52.676 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-19468.132 grad(E)=2.514 E(BOND)=605.936 E(ANGL)=247.013 | | E(DIHE)=2818.867 E(IMPR)=59.307 E(VDW )=1482.822 E(ELEC)=-24742.547 | | E(HARM)=0.000 E(CDIH)=7.787 E(NCS )=0.000 E(NOE )=52.683 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-19468.373 grad(E)=2.049 E(BOND)=605.999 E(ANGL)=247.093 | | E(DIHE)=2818.938 E(IMPR)=58.241 E(VDW )=1482.870 E(ELEC)=-24741.969 | | E(HARM)=0.000 E(CDIH)=7.775 E(NCS )=0.000 E(NOE )=52.680 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-19475.854 grad(E)=1.307 E(BOND)=603.536 E(ANGL)=246.142 | | E(DIHE)=2818.896 E(IMPR)=56.614 E(VDW )=1482.734 E(ELEC)=-24744.289 | | E(HARM)=0.000 E(CDIH)=7.810 E(NCS )=0.000 E(NOE )=52.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-19477.399 grad(E)=1.697 E(BOND)=602.799 E(ANGL)=246.197 | | E(DIHE)=2818.888 E(IMPR)=57.264 E(VDW )=1482.783 E(ELEC)=-24745.919 | | E(HARM)=0.000 E(CDIH)=7.857 E(NCS )=0.000 E(NOE )=52.732 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-19485.323 grad(E)=1.122 E(BOND)=599.613 E(ANGL)=245.797 | | E(DIHE)=2819.139 E(IMPR)=55.946 E(VDW )=1482.947 E(ELEC)=-24749.139 | | E(HARM)=0.000 E(CDIH)=7.657 E(NCS )=0.000 E(NOE )=52.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-19485.994 grad(E)=1.411 E(BOND)=599.268 E(ANGL)=246.112 | | E(DIHE)=2819.250 E(IMPR)=56.320 E(VDW )=1483.105 E(ELEC)=-24750.381 | | E(HARM)=0.000 E(CDIH)=7.610 E(NCS )=0.000 E(NOE )=52.720 | | 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= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-19490.613 grad(E)=1.868 E(BOND)=598.470 E(ANGL)=245.253 | | E(DIHE)=2818.950 E(IMPR)=57.512 E(VDW )=1483.512 E(ELEC)=-24754.349 | | E(HARM)=0.000 E(CDIH)=7.516 E(NCS )=0.000 E(NOE )=52.523 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-19490.854 grad(E)=1.506 E(BOND)=598.335 E(ANGL)=245.236 | | E(DIHE)=2818.998 E(IMPR)=56.718 E(VDW )=1483.412 E(ELEC)=-24753.628 | | E(HARM)=0.000 E(CDIH)=7.520 E(NCS )=0.000 E(NOE )=52.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-19494.805 grad(E)=1.847 E(BOND)=598.063 E(ANGL)=244.290 | | E(DIHE)=2818.785 E(IMPR)=57.915 E(VDW )=1483.958 E(ELEC)=-24757.714 | | E(HARM)=0.000 E(CDIH)=7.559 E(NCS )=0.000 E(NOE )=52.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-19494.948 grad(E)=1.538 E(BOND)=597.974 E(ANGL)=244.350 | | E(DIHE)=2818.815 E(IMPR)=57.207 E(VDW )=1483.856 E(ELEC)=-24757.073 | | E(HARM)=0.000 E(CDIH)=7.550 E(NCS )=0.000 E(NOE )=52.371 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-19500.476 grad(E)=1.255 E(BOND)=597.490 E(ANGL)=243.378 | | E(DIHE)=2818.942 E(IMPR)=56.708 E(VDW )=1484.590 E(ELEC)=-24761.404 | | E(HARM)=0.000 E(CDIH)=7.583 E(NCS )=0.000 E(NOE )=52.238 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-19501.248 grad(E)=1.744 E(BOND)=597.832 E(ANGL)=243.289 | | E(DIHE)=2819.024 E(IMPR)=57.483 E(VDW )=1485.065 E(ELEC)=-24763.728 | | E(HARM)=0.000 E(CDIH)=7.613 E(NCS )=0.000 E(NOE )=52.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-19503.037 grad(E)=2.866 E(BOND)=599.500 E(ANGL)=243.022 | | E(DIHE)=2819.146 E(IMPR)=60.226 E(VDW )=1486.602 E(ELEC)=-24771.340 | | E(HARM)=0.000 E(CDIH)=7.672 E(NCS )=0.000 E(NOE )=52.133 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-19504.920 grad(E)=1.504 E(BOND)=598.474 E(ANGL)=242.896 | | E(DIHE)=2819.084 E(IMPR)=57.111 E(VDW )=1485.903 E(ELEC)=-24768.172 | | E(HARM)=0.000 E(CDIH)=7.639 E(NCS )=0.000 E(NOE )=52.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0001 ----------------------- | Etotal =-19509.028 grad(E)=1.043 E(BOND)=598.958 E(ANGL)=242.234 | | E(DIHE)=2818.856 E(IMPR)=56.552 E(VDW )=1486.506 E(ELEC)=-24771.966 | | E(HARM)=0.000 E(CDIH)=7.640 E(NCS )=0.000 E(NOE )=52.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-19510.435 grad(E)=1.444 E(BOND)=600.321 E(ANGL)=242.099 | | E(DIHE)=2818.655 E(IMPR)=57.179 E(VDW )=1487.222 E(ELEC)=-24775.824 | | E(HARM)=0.000 E(CDIH)=7.668 E(NCS )=0.000 E(NOE )=52.244 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-19514.157 grad(E)=2.024 E(BOND)=602.393 E(ANGL)=241.650 | | E(DIHE)=2818.122 E(IMPR)=58.109 E(VDW )=1488.489 E(ELEC)=-24782.938 | | E(HARM)=0.000 E(CDIH)=7.666 E(NCS )=0.000 E(NOE )=52.352 | | 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= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-19514.446 grad(E)=1.566 E(BOND)=601.739 E(ANGL)=241.613 | | E(DIHE)=2818.226 E(IMPR)=57.232 E(VDW )=1488.191 E(ELEC)=-24781.436 | | E(HARM)=0.000 E(CDIH)=7.662 E(NCS )=0.000 E(NOE )=52.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-19518.141 grad(E)=1.439 E(BOND)=603.187 E(ANGL)=241.357 | | E(DIHE)=2818.010 E(IMPR)=56.832 E(VDW )=1489.362 E(ELEC)=-24787.017 | | E(HARM)=0.000 E(CDIH)=7.704 E(NCS )=0.000 E(NOE )=52.424 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-19518.164 grad(E)=1.329 E(BOND)=603.016 E(ANGL)=241.334 | | E(DIHE)=2818.024 E(IMPR)=56.689 E(VDW )=1489.269 E(ELEC)=-24786.610 | | E(HARM)=0.000 E(CDIH)=7.698 E(NCS )=0.000 E(NOE )=52.416 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-19521.807 grad(E)=0.870 E(BOND)=603.406 E(ANGL)=240.627 | | E(DIHE)=2817.872 E(IMPR)=55.958 E(VDW )=1490.275 E(ELEC)=-24790.128 | | E(HARM)=0.000 E(CDIH)=7.689 E(NCS )=0.000 E(NOE )=52.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-19522.342 grad(E)=1.135 E(BOND)=604.061 E(ANGL)=240.478 | | E(DIHE)=2817.809 E(IMPR)=56.278 E(VDW )=1490.883 E(ELEC)=-24792.082 | | E(HARM)=0.000 E(CDIH)=7.690 E(NCS )=0.000 E(NOE )=52.541 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-19525.924 grad(E)=1.102 E(BOND)=604.010 E(ANGL)=239.747 | | E(DIHE)=2817.729 E(IMPR)=56.223 E(VDW )=1492.160 E(ELEC)=-24796.110 | | E(HARM)=0.000 E(CDIH)=7.653 E(NCS )=0.000 E(NOE )=52.664 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-19526.040 grad(E)=1.317 E(BOND)=604.201 E(ANGL)=239.727 | | E(DIHE)=2817.718 E(IMPR)=56.490 E(VDW )=1492.455 E(ELEC)=-24796.974 | | E(HARM)=0.000 E(CDIH)=7.653 E(NCS )=0.000 E(NOE )=52.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-19527.525 grad(E)=2.255 E(BOND)=603.959 E(ANGL)=239.607 | | E(DIHE)=2817.446 E(IMPR)=58.217 E(VDW )=1494.396 E(ELEC)=-24801.630 | | E(HARM)=0.000 E(CDIH)=7.674 E(NCS )=0.000 E(NOE )=52.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-19528.354 grad(E)=1.323 E(BOND)=603.865 E(ANGL)=239.522 | | E(DIHE)=2817.542 E(IMPR)=56.543 E(VDW )=1493.642 E(ELEC)=-24799.891 | | E(HARM)=0.000 E(CDIH)=7.662 E(NCS )=0.000 E(NOE )=52.761 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-19531.650 grad(E)=0.881 E(BOND)=602.649 E(ANGL)=239.051 | | E(DIHE)=2817.313 E(IMPR)=56.278 E(VDW )=1494.890 E(ELEC)=-24802.281 | | E(HARM)=0.000 E(CDIH)=7.688 E(NCS )=0.000 E(NOE )=52.762 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-19532.376 grad(E)=1.179 E(BOND)=602.302 E(ANGL)=239.035 | | E(DIHE)=2817.165 E(IMPR)=56.785 E(VDW )=1495.870 E(ELEC)=-24804.036 | | E(HARM)=0.000 E(CDIH)=7.734 E(NCS )=0.000 E(NOE )=52.768 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-19535.115 grad(E)=1.361 E(BOND)=600.704 E(ANGL)=238.699 | | E(DIHE)=2817.321 E(IMPR)=56.941 E(VDW )=1497.787 E(ELEC)=-24806.997 | | E(HARM)=0.000 E(CDIH)=7.745 E(NCS )=0.000 E(NOE )=52.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-19535.171 grad(E)=1.183 E(BOND)=600.819 E(ANGL)=238.684 | | E(DIHE)=2817.299 E(IMPR)=56.684 E(VDW )=1497.539 E(ELEC)=-24806.630 | | E(HARM)=0.000 E(CDIH)=7.741 E(NCS )=0.000 E(NOE )=52.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-19537.165 grad(E)=1.338 E(BOND)=599.972 E(ANGL)=238.622 | | E(DIHE)=2817.367 E(IMPR)=56.958 E(VDW )=1499.394 E(ELEC)=-24809.744 | | E(HARM)=0.000 E(CDIH)=7.701 E(NCS )=0.000 E(NOE )=52.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-19537.343 grad(E)=1.006 E(BOND)=600.026 E(ANGL)=238.551 | | E(DIHE)=2817.349 E(IMPR)=56.520 E(VDW )=1498.969 E(ELEC)=-24809.052 | | E(HARM)=0.000 E(CDIH)=7.703 E(NCS )=0.000 E(NOE )=52.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-19539.337 grad(E)=0.779 E(BOND)=599.943 E(ANGL)=238.312 | | E(DIHE)=2817.148 E(IMPR)=56.457 E(VDW )=1500.161 E(ELEC)=-24811.452 | | E(HARM)=0.000 E(CDIH)=7.620 E(NCS )=0.000 E(NOE )=52.475 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-19539.491 grad(E)=0.999 E(BOND)=600.052 E(ANGL)=238.320 | | E(DIHE)=2817.078 E(IMPR)=56.750 E(VDW )=1500.608 E(ELEC)=-24812.329 | | E(HARM)=0.000 E(CDIH)=7.594 E(NCS )=0.000 E(NOE )=52.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-19541.324 grad(E)=1.238 E(BOND)=600.721 E(ANGL)=238.478 | | E(DIHE)=2816.874 E(IMPR)=56.904 E(VDW )=1502.247 E(ELEC)=-24816.361 | | E(HARM)=0.000 E(CDIH)=7.598 E(NCS )=0.000 E(NOE )=52.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-19541.356 grad(E)=1.087 E(BOND)=600.597 E(ANGL)=238.428 | | E(DIHE)=2816.896 E(IMPR)=56.727 E(VDW )=1502.051 E(ELEC)=-24815.892 | | E(HARM)=0.000 E(CDIH)=7.595 E(NCS )=0.000 E(NOE )=52.241 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-19543.840 grad(E)=0.762 E(BOND)=601.189 E(ANGL)=238.417 | | E(DIHE)=2816.771 E(IMPR)=56.201 E(VDW )=1503.479 E(ELEC)=-24819.551 | | E(HARM)=0.000 E(CDIH)=7.653 E(NCS )=0.000 E(NOE )=52.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-19544.146 grad(E)=1.005 E(BOND)=601.737 E(ANGL)=238.590 | | E(DIHE)=2816.717 E(IMPR)=56.381 E(VDW )=1504.215 E(ELEC)=-24821.361 | | E(HARM)=0.000 E(CDIH)=7.690 E(NCS )=0.000 E(NOE )=51.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-19546.140 grad(E)=1.438 E(BOND)=602.421 E(ANGL)=238.071 | | E(DIHE)=2816.600 E(IMPR)=57.047 E(VDW )=1506.293 E(ELEC)=-24825.857 | | E(HARM)=0.000 E(CDIH)=7.682 E(NCS )=0.000 E(NOE )=51.602 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-19546.194 grad(E)=1.230 E(BOND)=602.254 E(ANGL)=238.093 | | E(DIHE)=2816.614 E(IMPR)=56.760 E(VDW )=1505.996 E(ELEC)=-24825.232 | | E(HARM)=0.000 E(CDIH)=7.680 E(NCS )=0.000 E(NOE )=51.640 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-19548.076 grad(E)=0.924 E(BOND)=603.256 E(ANGL)=237.820 | | E(DIHE)=2816.544 E(IMPR)=56.490 E(VDW )=1507.874 E(ELEC)=-24829.136 | | E(HARM)=0.000 E(CDIH)=7.648 E(NCS )=0.000 E(NOE )=51.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-19548.088 grad(E)=0.850 E(BOND)=603.145 E(ANGL)=237.818 | | E(DIHE)=2816.548 E(IMPR)=56.421 E(VDW )=1507.729 E(ELEC)=-24828.843 | | E(HARM)=0.000 E(CDIH)=7.649 E(NCS )=0.000 E(NOE )=51.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-19549.561 grad(E)=0.619 E(BOND)=603.374 E(ANGL)=237.572 | | E(DIHE)=2816.505 E(IMPR)=56.261 E(VDW )=1508.502 E(ELEC)=-24830.774 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=51.382 | | 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= 70 ------ stepsize= 0.0003 ----------------------- | Etotal =-19550.529 grad(E)=0.838 E(BOND)=604.354 E(ANGL)=237.522 | | E(DIHE)=2816.450 E(IMPR)=56.437 E(VDW )=1509.867 E(ELEC)=-24834.046 | | E(HARM)=0.000 E(CDIH)=7.607 E(NCS )=0.000 E(NOE )=51.281 | | 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= 71 ------ stepsize= 0.0004 ----------------------- | Etotal =-19552.550 grad(E)=1.078 E(BOND)=605.166 E(ANGL)=237.436 | | E(DIHE)=2816.217 E(IMPR)=56.813 E(VDW )=1512.100 E(ELEC)=-24839.143 | | E(HARM)=0.000 E(CDIH)=7.652 E(NCS )=0.000 E(NOE )=51.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-19552.597 grad(E)=0.930 E(BOND)=604.970 E(ANGL)=237.389 | | E(DIHE)=2816.241 E(IMPR)=56.626 E(VDW )=1511.798 E(ELEC)=-24838.477 | | E(HARM)=0.000 E(CDIH)=7.638 E(NCS )=0.000 E(NOE )=51.217 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-19553.898 grad(E)=1.396 E(BOND)=605.317 E(ANGL)=237.163 | | E(DIHE)=2816.345 E(IMPR)=57.034 E(VDW )=1513.675 E(ELEC)=-24842.260 | | E(HARM)=0.000 E(CDIH)=7.617 E(NCS )=0.000 E(NOE )=51.212 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-19554.104 grad(E)=0.988 E(BOND)=605.115 E(ANGL)=237.156 | | E(DIHE)=2816.314 E(IMPR)=56.564 E(VDW )=1513.155 E(ELEC)=-24841.240 | | E(HARM)=0.000 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=51.213 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-19555.837 grad(E)=0.750 E(BOND)=604.881 E(ANGL)=236.847 | | E(DIHE)=2816.468 E(IMPR)=56.153 E(VDW )=1514.474 E(ELEC)=-24843.455 | | E(HARM)=0.000 E(CDIH)=7.555 E(NCS )=0.000 E(NOE )=51.241 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-19555.877 grad(E)=0.865 E(BOND)=604.901 E(ANGL)=236.835 | | E(DIHE)=2816.498 E(IMPR)=56.225 E(VDW )=1514.713 E(ELEC)=-24843.844 | | E(HARM)=0.000 E(CDIH)=7.548 E(NCS )=0.000 E(NOE )=51.246 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-19557.665 grad(E)=0.652 E(BOND)=604.104 E(ANGL)=236.628 | | E(DIHE)=2816.427 E(IMPR)=55.855 E(VDW )=1515.987 E(ELEC)=-24845.574 | | E(HARM)=0.000 E(CDIH)=7.603 E(NCS )=0.000 E(NOE )=51.305 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-19557.864 grad(E)=0.865 E(BOND)=603.928 E(ANGL)=236.652 | | E(DIHE)=2816.406 E(IMPR)=55.954 E(VDW )=1516.596 E(ELEC)=-24846.371 | | E(HARM)=0.000 E(CDIH)=7.636 E(NCS )=0.000 E(NOE )=51.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-19558.944 grad(E)=1.383 E(BOND)=602.980 E(ANGL)=236.839 | | E(DIHE)=2816.230 E(IMPR)=56.561 E(VDW )=1518.584 E(ELEC)=-24849.348 | | E(HARM)=0.000 E(CDIH)=7.773 E(NCS )=0.000 E(NOE )=51.436 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-19559.228 grad(E)=0.910 E(BOND)=603.158 E(ANGL)=236.701 | | E(DIHE)=2816.282 E(IMPR)=55.977 E(VDW )=1517.947 E(ELEC)=-24848.417 | | E(HARM)=0.000 E(CDIH)=7.721 E(NCS )=0.000 E(NOE )=51.403 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-19560.600 grad(E)=0.822 E(BOND)=602.712 E(ANGL)=236.957 | | E(DIHE)=2816.214 E(IMPR)=55.740 E(VDW )=1519.405 E(ELEC)=-24850.844 | | E(HARM)=0.000 E(CDIH)=7.751 E(NCS )=0.000 E(NOE )=51.465 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-19560.600 grad(E)=0.826 E(BOND)=602.712 E(ANGL)=236.959 | | E(DIHE)=2816.214 E(IMPR)=55.743 E(VDW )=1519.412 E(ELEC)=-24850.856 | | E(HARM)=0.000 E(CDIH)=7.751 E(NCS )=0.000 E(NOE )=51.466 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-19561.676 grad(E)=0.884 E(BOND)=602.736 E(ANGL)=236.981 | | E(DIHE)=2816.127 E(IMPR)=55.756 E(VDW )=1520.710 E(ELEC)=-24853.147 | | E(HARM)=0.000 E(CDIH)=7.666 E(NCS )=0.000 E(NOE )=51.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-19561.678 grad(E)=0.843 E(BOND)=602.726 E(ANGL)=236.974 | | E(DIHE)=2816.131 E(IMPR)=55.722 E(VDW )=1520.650 E(ELEC)=-24853.043 | | E(HARM)=0.000 E(CDIH)=7.669 E(NCS )=0.000 E(NOE )=51.492 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-19563.063 grad(E)=0.590 E(BOND)=602.997 E(ANGL)=236.680 | | E(DIHE)=2815.938 E(IMPR)=55.549 E(VDW )=1521.999 E(ELEC)=-24855.348 | | E(HARM)=0.000 E(CDIH)=7.634 E(NCS )=0.000 E(NOE )=51.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-19563.185 grad(E)=0.749 E(BOND)=603.229 E(ANGL)=236.638 | | E(DIHE)=2815.866 E(IMPR)=55.679 E(VDW )=1522.545 E(ELEC)=-24856.260 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=51.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-19564.807 grad(E)=0.540 E(BOND)=603.462 E(ANGL)=236.163 | | E(DIHE)=2815.762 E(IMPR)=55.477 E(VDW )=1524.112 E(ELEC)=-24859.019 | | E(HARM)=0.000 E(CDIH)=7.781 E(NCS )=0.000 E(NOE )=51.457 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-19565.045 grad(E)=0.731 E(BOND)=603.814 E(ANGL)=236.060 | | E(DIHE)=2815.713 E(IMPR)=55.567 E(VDW )=1525.004 E(ELEC)=-24860.546 | | E(HARM)=0.000 E(CDIH)=7.902 E(NCS )=0.000 E(NOE )=51.441 | | 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= 89 ------ stepsize= 0.0004 ----------------------- | Etotal =-19566.270 grad(E)=1.140 E(BOND)=604.944 E(ANGL)=235.954 | | E(DIHE)=2815.696 E(IMPR)=55.881 E(VDW )=1527.471 E(ELEC)=-24865.463 | | E(HARM)=0.000 E(CDIH)=7.880 E(NCS )=0.000 E(NOE )=51.368 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-19566.396 grad(E)=0.856 E(BOND)=604.568 E(ANGL)=235.910 | | E(DIHE)=2815.697 E(IMPR)=55.601 E(VDW )=1526.883 E(ELEC)=-24864.315 | | E(HARM)=0.000 E(CDIH)=7.877 E(NCS )=0.000 E(NOE )=51.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-19567.187 grad(E)=1.090 E(BOND)=605.606 E(ANGL)=236.003 | | E(DIHE)=2815.701 E(IMPR)=55.615 E(VDW )=1528.895 E(ELEC)=-24868.202 | | E(HARM)=0.000 E(CDIH)=7.853 E(NCS )=0.000 E(NOE )=51.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-19567.351 grad(E)=0.729 E(BOND)=605.230 E(ANGL)=235.934 | | E(DIHE)=2815.698 E(IMPR)=55.346 E(VDW )=1528.298 E(ELEC)=-24867.065 | | E(HARM)=0.000 E(CDIH)=7.854 E(NCS )=0.000 E(NOE )=51.354 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-19568.406 grad(E)=0.520 E(BOND)=605.364 E(ANGL)=235.709 | | E(DIHE)=2815.684 E(IMPR)=55.141 E(VDW )=1529.399 E(ELEC)=-24868.920 | | E(HARM)=0.000 E(CDIH)=7.868 E(NCS )=0.000 E(NOE )=51.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-19568.808 grad(E)=0.741 E(BOND)=605.759 E(ANGL)=235.605 | | E(DIHE)=2815.674 E(IMPR)=55.238 E(VDW )=1530.640 E(ELEC)=-24870.965 | | E(HARM)=0.000 E(CDIH)=7.896 E(NCS )=0.000 E(NOE )=51.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-19569.726 grad(E)=1.271 E(BOND)=605.730 E(ANGL)=235.540 | | E(DIHE)=2815.576 E(IMPR)=55.446 E(VDW )=1533.046 E(ELEC)=-24874.410 | | E(HARM)=0.000 E(CDIH)=7.987 E(NCS )=0.000 E(NOE )=51.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-19569.872 grad(E)=0.906 E(BOND)=605.665 E(ANGL)=235.512 | | E(DIHE)=2815.599 E(IMPR)=55.135 E(VDW )=1532.387 E(ELEC)=-24873.482 | | E(HARM)=0.000 E(CDIH)=7.957 E(NCS )=0.000 E(NOE )=51.354 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-19571.073 grad(E)=0.651 E(BOND)=605.550 E(ANGL)=235.622 | | E(DIHE)=2815.538 E(IMPR)=54.690 E(VDW )=1534.166 E(ELEC)=-24876.001 | | E(HARM)=0.000 E(CDIH)=7.987 E(NCS )=0.000 E(NOE )=51.374 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-19571.094 grad(E)=0.736 E(BOND)=605.568 E(ANGL)=235.660 | | E(DIHE)=2815.531 E(IMPR)=54.717 E(VDW )=1534.436 E(ELEC)=-24876.375 | | E(HARM)=0.000 E(CDIH)=7.992 E(NCS )=0.000 E(NOE )=51.377 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-19572.253 grad(E)=0.522 E(BOND)=605.511 E(ANGL)=235.570 | | E(DIHE)=2815.500 E(IMPR)=54.500 E(VDW )=1535.805 E(ELEC)=-24878.478 | | E(HARM)=0.000 E(CDIH)=7.946 E(NCS )=0.000 E(NOE )=51.395 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-19572.529 grad(E)=0.729 E(BOND)=605.652 E(ANGL)=235.622 | | E(DIHE)=2815.484 E(IMPR)=54.595 E(VDW )=1536.892 E(ELEC)=-24880.114 | | E(HARM)=0.000 E(CDIH)=7.929 E(NCS )=0.000 E(NOE )=51.411 | | 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= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-19573.433 grad(E)=1.019 E(BOND)=605.805 E(ANGL)=235.329 | | E(DIHE)=2815.390 E(IMPR)=55.059 E(VDW )=1539.441 E(ELEC)=-24883.865 | | E(HARM)=0.000 E(CDIH)=7.990 E(NCS )=0.000 E(NOE )=51.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-19573.567 grad(E)=0.724 E(BOND)=605.681 E(ANGL)=235.359 | | E(DIHE)=2815.412 E(IMPR)=54.712 E(VDW )=1538.760 E(ELEC)=-24882.877 | | E(HARM)=0.000 E(CDIH)=7.971 E(NCS )=0.000 E(NOE )=51.416 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-19574.631 grad(E)=0.603 E(BOND)=605.576 E(ANGL)=235.168 | | E(DIHE)=2815.396 E(IMPR)=54.501 E(VDW )=1540.728 E(ELEC)=-24885.486 | | E(HARM)=0.000 E(CDIH)=8.074 E(NCS )=0.000 E(NOE )=51.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-19574.633 grad(E)=0.628 E(BOND)=605.584 E(ANGL)=235.168 | | E(DIHE)=2815.396 E(IMPR)=54.513 E(VDW )=1540.813 E(ELEC)=-24885.597 | | E(HARM)=0.000 E(CDIH)=8.079 E(NCS )=0.000 E(NOE )=51.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-19575.601 grad(E)=0.600 E(BOND)=605.124 E(ANGL)=235.150 | | E(DIHE)=2815.300 E(IMPR)=54.511 E(VDW )=1542.403 E(ELEC)=-24887.497 | | E(HARM)=0.000 E(CDIH)=8.008 E(NCS )=0.000 E(NOE )=51.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-19575.644 grad(E)=0.738 E(BOND)=605.060 E(ANGL)=235.186 | | E(DIHE)=2815.278 E(IMPR)=54.610 E(VDW )=1542.823 E(ELEC)=-24887.992 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=51.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-19576.334 grad(E)=0.947 E(BOND)=604.883 E(ANGL)=235.511 | | E(DIHE)=2815.130 E(IMPR)=54.721 E(VDW )=1544.951 E(ELEC)=-24890.850 | | E(HARM)=0.000 E(CDIH)=7.930 E(NCS )=0.000 E(NOE )=51.390 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-19576.412 grad(E)=0.697 E(BOND)=604.882 E(ANGL)=235.404 | | E(DIHE)=2815.165 E(IMPR)=54.531 E(VDW )=1544.435 E(ELEC)=-24890.162 | | E(HARM)=0.000 E(CDIH)=7.943 E(NCS )=0.000 E(NOE )=51.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-19577.344 grad(E)=0.486 E(BOND)=604.957 E(ANGL)=235.429 | | E(DIHE)=2815.059 E(IMPR)=54.435 E(VDW )=1545.910 E(ELEC)=-24892.434 | | E(HARM)=0.000 E(CDIH)=7.921 E(NCS )=0.000 E(NOE )=51.379 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-19577.484 grad(E)=0.651 E(BOND)=605.105 E(ANGL)=235.515 | | E(DIHE)=2815.004 E(IMPR)=54.565 E(VDW )=1546.753 E(ELEC)=-24893.717 | | E(HARM)=0.000 E(CDIH)=7.916 E(NCS )=0.000 E(NOE )=51.374 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-19578.353 grad(E)=0.833 E(BOND)=605.629 E(ANGL)=235.553 | | E(DIHE)=2814.870 E(IMPR)=54.666 E(VDW )=1548.923 E(ELEC)=-24897.301 | | E(HARM)=0.000 E(CDIH)=7.937 E(NCS )=0.000 E(NOE )=51.370 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-19578.357 grad(E)=0.777 E(BOND)=605.582 E(ANGL)=235.542 | | E(DIHE)=2814.878 E(IMPR)=54.622 E(VDW )=1548.781 E(ELEC)=-24897.068 | | E(HARM)=0.000 E(CDIH)=7.935 E(NCS )=0.000 E(NOE )=51.370 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-19579.260 grad(E)=0.623 E(BOND)=606.152 E(ANGL)=235.750 | | E(DIHE)=2814.756 E(IMPR)=54.416 E(VDW )=1550.818 E(ELEC)=-24900.468 | | E(HARM)=0.000 E(CDIH)=7.932 E(NCS )=0.000 E(NOE )=51.383 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-19579.261 grad(E)=0.644 E(BOND)=606.177 E(ANGL)=235.762 | | E(DIHE)=2814.753 E(IMPR)=54.428 E(VDW )=1550.889 E(ELEC)=-24900.585 | | E(HARM)=0.000 E(CDIH)=7.932 E(NCS )=0.000 E(NOE )=51.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-19580.167 grad(E)=0.437 E(BOND)=606.331 E(ANGL)=235.805 | | E(DIHE)=2814.617 E(IMPR)=54.220 E(VDW )=1552.307 E(ELEC)=-24902.784 | | E(HARM)=0.000 E(CDIH)=7.930 E(NCS )=0.000 E(NOE )=51.406 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-19580.411 grad(E)=0.595 E(BOND)=606.628 E(ANGL)=235.957 | | E(DIHE)=2814.510 E(IMPR)=54.251 E(VDW )=1553.532 E(ELEC)=-24904.658 | | E(HARM)=0.000 E(CDIH)=7.942 E(NCS )=0.000 E(NOE )=51.427 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-19581.492 grad(E)=0.597 E(BOND)=607.031 E(ANGL)=235.386 | | E(DIHE)=2814.363 E(IMPR)=54.368 E(VDW )=1555.779 E(ELEC)=-24907.909 | | E(HARM)=0.000 E(CDIH)=8.059 E(NCS )=0.000 E(NOE )=51.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-19581.503 grad(E)=0.660 E(BOND)=607.113 E(ANGL)=235.344 | | E(DIHE)=2814.348 E(IMPR)=54.423 E(VDW )=1556.033 E(ELEC)=-24908.271 | | E(HARM)=0.000 E(CDIH)=8.076 E(NCS )=0.000 E(NOE )=51.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-19582.032 grad(E)=1.133 E(BOND)=607.768 E(ANGL)=235.104 | | E(DIHE)=2814.318 E(IMPR)=54.743 E(VDW )=1558.585 E(ELEC)=-24912.077 | | E(HARM)=0.000 E(CDIH)=8.114 E(NCS )=0.000 E(NOE )=51.413 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-19582.223 grad(E)=0.714 E(BOND)=607.482 E(ANGL)=235.145 | | E(DIHE)=2814.326 E(IMPR)=54.379 E(VDW )=1557.711 E(ELEC)=-24910.785 | | E(HARM)=0.000 E(CDIH)=8.100 E(NCS )=0.000 E(NOE )=51.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-19583.136 grad(E)=0.516 E(BOND)=607.740 E(ANGL)=235.181 | | E(DIHE)=2814.253 E(IMPR)=54.161 E(VDW )=1559.419 E(ELEC)=-24913.329 | | E(HARM)=0.000 E(CDIH)=8.039 E(NCS )=0.000 E(NOE )=51.401 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-19583.207 grad(E)=0.654 E(BOND)=607.906 E(ANGL)=235.243 | | E(DIHE)=2814.228 E(IMPR)=54.204 E(VDW )=1560.048 E(ELEC)=-24914.254 | | E(HARM)=0.000 E(CDIH)=8.022 E(NCS )=0.000 E(NOE )=51.396 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-19583.956 grad(E)=0.783 E(BOND)=607.954 E(ANGL)=235.154 | | E(DIHE)=2814.086 E(IMPR)=54.350 E(VDW )=1562.085 E(ELEC)=-24916.972 | | E(HARM)=0.000 E(CDIH)=7.995 E(NCS )=0.000 E(NOE )=51.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-19583.962 grad(E)=0.715 E(BOND)=607.938 E(ANGL)=235.154 | | E(DIHE)=2814.098 E(IMPR)=54.291 E(VDW )=1561.912 E(ELEC)=-24916.743 | | E(HARM)=0.000 E(CDIH)=7.997 E(NCS )=0.000 E(NOE )=51.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-19584.849 grad(E)=0.502 E(BOND)=607.859 E(ANGL)=234.888 | | E(DIHE)=2814.052 E(IMPR)=54.185 E(VDW )=1563.807 E(ELEC)=-24919.068 | | E(HARM)=0.000 E(CDIH)=8.036 E(NCS )=0.000 E(NOE )=51.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-19584.876 grad(E)=0.588 E(BOND)=607.888 E(ANGL)=234.861 | | E(DIHE)=2814.043 E(IMPR)=54.239 E(VDW )=1564.209 E(ELEC)=-24919.555 | | E(HARM)=0.000 E(CDIH)=8.048 E(NCS )=0.000 E(NOE )=51.392 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-19585.535 grad(E)=0.637 E(BOND)=607.715 E(ANGL)=234.573 | | E(DIHE)=2814.069 E(IMPR)=54.305 E(VDW )=1565.724 E(ELEC)=-24921.342 | | E(HARM)=0.000 E(CDIH)=8.065 E(NCS )=0.000 E(NOE )=51.357 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-19585.537 grad(E)=0.677 E(BOND)=607.711 E(ANGL)=234.559 | | E(DIHE)=2814.071 E(IMPR)=54.335 E(VDW )=1565.823 E(ELEC)=-24921.458 | | E(HARM)=0.000 E(CDIH)=8.067 E(NCS )=0.000 E(NOE )=51.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-19586.312 grad(E)=0.473 E(BOND)=607.626 E(ANGL)=234.380 | | E(DIHE)=2814.071 E(IMPR)=54.302 E(VDW )=1567.442 E(ELEC)=-24923.484 | | E(HARM)=0.000 E(CDIH)=8.059 E(NCS )=0.000 E(NOE )=51.292 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-19586.335 grad(E)=0.553 E(BOND)=607.645 E(ANGL)=234.367 | | E(DIHE)=2814.072 E(IMPR)=54.365 E(VDW )=1567.779 E(ELEC)=-24923.902 | | E(HARM)=0.000 E(CDIH)=8.059 E(NCS )=0.000 E(NOE )=51.280 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-19587.108 grad(E)=0.400 E(BOND)=607.573 E(ANGL)=234.267 | | E(DIHE)=2813.977 E(IMPR)=54.390 E(VDW )=1569.118 E(ELEC)=-24925.691 | | E(HARM)=0.000 E(CDIH)=8.029 E(NCS )=0.000 E(NOE )=51.228 | | 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= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-19587.308 grad(E)=0.569 E(BOND)=607.651 E(ANGL)=234.282 | | E(DIHE)=2813.904 E(IMPR)=54.590 E(VDW )=1570.237 E(ELEC)=-24927.168 | | E(HARM)=0.000 E(CDIH)=8.010 E(NCS )=0.000 E(NOE )=51.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0004 ----------------------- | Etotal =-19588.177 grad(E)=0.656 E(BOND)=607.927 E(ANGL)=234.218 | | E(DIHE)=2814.102 E(IMPR)=54.375 E(VDW )=1572.553 E(ELEC)=-24930.541 | | E(HARM)=0.000 E(CDIH)=8.012 E(NCS )=0.000 E(NOE )=51.178 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-19588.187 grad(E)=0.590 E(BOND)=607.874 E(ANGL)=234.207 | | E(DIHE)=2814.082 E(IMPR)=54.350 E(VDW )=1572.329 E(ELEC)=-24930.218 | | E(HARM)=0.000 E(CDIH)=8.011 E(NCS )=0.000 E(NOE )=51.178 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-19588.703 grad(E)=1.015 E(BOND)=608.221 E(ANGL)=234.037 | | E(DIHE)=2814.161 E(IMPR)=54.401 E(VDW )=1574.446 E(ELEC)=-24933.208 | | E(HARM)=0.000 E(CDIH)=8.030 E(NCS )=0.000 E(NOE )=51.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-19588.809 grad(E)=0.697 E(BOND)=608.072 E(ANGL)=234.055 | | E(DIHE)=2814.137 E(IMPR)=54.218 E(VDW )=1573.824 E(ELEC)=-24932.336 | | E(HARM)=0.000 E(CDIH)=8.023 E(NCS )=0.000 E(NOE )=51.199 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-19589.558 grad(E)=0.466 E(BOND)=608.315 E(ANGL)=233.880 | | E(DIHE)=2814.078 E(IMPR)=54.015 E(VDW )=1575.304 E(ELEC)=-24934.414 | | E(HARM)=0.000 E(CDIH)=8.050 E(NCS )=0.000 E(NOE )=51.213 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-19589.590 grad(E)=0.557 E(BOND)=608.417 E(ANGL)=233.861 | | E(DIHE)=2814.065 E(IMPR)=54.049 E(VDW )=1575.683 E(ELEC)=-24934.940 | | E(HARM)=0.000 E(CDIH)=8.059 E(NCS )=0.000 E(NOE )=51.218 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-19590.280 grad(E)=0.454 E(BOND)=608.434 E(ANGL)=233.706 | | E(DIHE)=2814.044 E(IMPR)=54.061 E(VDW )=1576.788 E(ELEC)=-24936.601 | | E(HARM)=0.000 E(CDIH)=8.090 E(NCS )=0.000 E(NOE )=51.199 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-19590.400 grad(E)=0.650 E(BOND)=608.536 E(ANGL)=233.666 | | E(DIHE)=2814.034 E(IMPR)=54.213 E(VDW )=1577.486 E(ELEC)=-24937.638 | | E(HARM)=0.000 E(CDIH)=8.114 E(NCS )=0.000 E(NOE )=51.189 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-19590.818 grad(E)=0.880 E(BOND)=608.779 E(ANGL)=233.641 | | E(DIHE)=2814.061 E(IMPR)=54.475 E(VDW )=1579.215 E(ELEC)=-24940.297 | | E(HARM)=0.000 E(CDIH)=8.152 E(NCS )=0.000 E(NOE )=51.156 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-19590.946 grad(E)=0.554 E(BOND)=608.655 E(ANGL)=233.621 | | E(DIHE)=2814.051 E(IMPR)=54.208 E(VDW )=1578.648 E(ELEC)=-24939.432 | | E(HARM)=0.000 E(CDIH)=8.138 E(NCS )=0.000 E(NOE )=51.166 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-19591.539 grad(E)=0.390 E(BOND)=608.606 E(ANGL)=233.541 | | E(DIHE)=2813.974 E(IMPR)=54.234 E(VDW )=1579.457 E(ELEC)=-24940.626 | | E(HARM)=0.000 E(CDIH)=8.116 E(NCS )=0.000 E(NOE )=51.160 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0002 ----------------------- | Etotal =-19591.729 grad(E)=0.548 E(BOND)=608.684 E(ANGL)=233.536 | | E(DIHE)=2813.905 E(IMPR)=54.423 E(VDW )=1580.251 E(ELEC)=-24941.781 | | E(HARM)=0.000 E(CDIH)=8.099 E(NCS )=0.000 E(NOE )=51.155 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-19592.355 grad(E)=0.684 E(BOND)=608.500 E(ANGL)=233.559 | | E(DIHE)=2813.745 E(IMPR)=54.617 E(VDW )=1581.656 E(ELEC)=-24943.701 | | E(HARM)=0.000 E(CDIH)=8.078 E(NCS )=0.000 E(NOE )=51.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-19592.376 grad(E)=0.573 E(BOND)=608.503 E(ANGL)=233.539 | | E(DIHE)=2813.768 E(IMPR)=54.516 E(VDW )=1581.439 E(ELEC)=-24943.408 | | E(HARM)=0.000 E(CDIH)=8.080 E(NCS )=0.000 E(NOE )=51.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-19593.041 grad(E)=0.513 E(BOND)=608.179 E(ANGL)=233.666 | | E(DIHE)=2813.703 E(IMPR)=54.368 E(VDW )=1582.596 E(ELEC)=-24944.898 | | E(HARM)=0.000 E(CDIH)=8.097 E(NCS )=0.000 E(NOE )=51.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-19593.042 grad(E)=0.527 E(BOND)=608.174 E(ANGL)=233.672 | | E(DIHE)=2813.701 E(IMPR)=54.374 E(VDW )=1582.628 E(ELEC)=-24944.939 | | E(HARM)=0.000 E(CDIH)=8.097 E(NCS )=0.000 E(NOE )=51.250 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-19593.730 grad(E)=0.403 E(BOND)=607.970 E(ANGL)=233.749 | | E(DIHE)=2813.642 E(IMPR)=54.200 E(VDW )=1583.632 E(ELEC)=-24946.343 | | E(HARM)=0.000 E(CDIH)=8.113 E(NCS )=0.000 E(NOE )=51.307 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-19593.765 grad(E)=0.494 E(BOND)=607.958 E(ANGL)=233.799 | | E(DIHE)=2813.628 E(IMPR)=54.227 E(VDW )=1583.918 E(ELEC)=-24946.737 | | E(HARM)=0.000 E(CDIH)=8.119 E(NCS )=0.000 E(NOE )=51.324 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-19594.363 grad(E)=0.660 E(BOND)=608.050 E(ANGL)=233.719 | | E(DIHE)=2813.615 E(IMPR)=54.208 E(VDW )=1584.968 E(ELEC)=-24948.428 | | E(HARM)=0.000 E(CDIH)=8.117 E(NCS )=0.000 E(NOE )=51.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-19594.365 grad(E)=0.623 E(BOND)=608.035 E(ANGL)=233.718 | | E(DIHE)=2813.616 E(IMPR)=54.191 E(VDW )=1584.910 E(ELEC)=-24948.334 | | E(HARM)=0.000 E(CDIH)=8.116 E(NCS )=0.000 E(NOE )=51.383 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-19594.780 grad(E)=0.654 E(BOND)=608.217 E(ANGL)=233.562 | | E(DIHE)=2813.601 E(IMPR)=54.185 E(VDW )=1585.848 E(ELEC)=-24949.769 | | E(HARM)=0.000 E(CDIH)=8.114 E(NCS )=0.000 E(NOE )=51.462 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-19594.824 grad(E)=0.477 E(BOND)=608.149 E(ANGL)=233.584 | | E(DIHE)=2813.604 E(IMPR)=54.090 E(VDW )=1585.624 E(ELEC)=-24949.431 | | E(HARM)=0.000 E(CDIH)=8.114 E(NCS )=0.000 E(NOE )=51.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0001 ----------------------- | Etotal =-19595.260 grad(E)=0.352 E(BOND)=608.038 E(ANGL)=233.426 | | E(DIHE)=2813.590 E(IMPR)=54.017 E(VDW )=1586.039 E(ELEC)=-24949.992 | | E(HARM)=0.000 E(CDIH)=8.118 E(NCS )=0.000 E(NOE )=51.503 | | 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= 156 ------ stepsize= 0.0002 ----------------------- | Etotal =-19595.549 grad(E)=0.491 E(BOND)=608.026 E(ANGL)=233.269 | | E(DIHE)=2813.572 E(IMPR)=54.026 E(VDW )=1586.761 E(ELEC)=-24950.948 | | E(HARM)=0.000 E(CDIH)=8.136 E(NCS )=0.000 E(NOE )=51.608 | | 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= 157 ------ stepsize= 0.0004 ----------------------- | Etotal =-19595.762 grad(E)=1.054 E(BOND)=608.145 E(ANGL)=233.036 | | E(DIHE)=2813.635 E(IMPR)=54.233 E(VDW )=1587.798 E(ELEC)=-24952.517 | | E(HARM)=0.000 E(CDIH)=8.148 E(NCS )=0.000 E(NOE )=51.760 | | 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= 158 ------ stepsize= -0.0002 ----------------------- | Etotal =-19595.974 grad(E)=0.583 E(BOND)=608.047 E(ANGL)=233.102 | | E(DIHE)=2813.607 E(IMPR)=53.937 E(VDW )=1587.364 E(ELEC)=-24951.869 | | E(HARM)=0.000 E(CDIH)=8.140 E(NCS )=0.000 E(NOE )=51.697 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-19596.538 grad(E)=0.362 E(BOND)=608.203 E(ANGL)=232.952 | | E(DIHE)=2813.617 E(IMPR)=53.715 E(VDW )=1587.956 E(ELEC)=-24952.909 | | E(HARM)=0.000 E(CDIH)=8.165 E(NCS )=0.000 E(NOE )=51.762 | | 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-19596.606 grad(E)=0.457 E(BOND)=608.344 E(ANGL)=232.920 | | E(DIHE)=2813.624 E(IMPR)=53.693 E(VDW )=1588.247 E(ELEC)=-24953.411 | | E(HARM)=0.000 E(CDIH)=8.182 E(NCS )=0.000 E(NOE )=51.795 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-19597.148 grad(E)=0.346 E(BOND)=608.472 E(ANGL)=232.811 | | E(DIHE)=2813.532 E(IMPR)=53.712 E(VDW )=1588.772 E(ELEC)=-24954.457 | | E(HARM)=0.000 E(CDIH)=8.219 E(NCS )=0.000 E(NOE )=51.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0002 ----------------------- | Etotal =-19597.250 grad(E)=0.488 E(BOND)=608.637 E(ANGL)=232.792 | | E(DIHE)=2813.474 E(IMPR)=53.825 E(VDW )=1589.122 E(ELEC)=-24955.142 | | E(HARM)=0.000 E(CDIH)=8.253 E(NCS )=0.000 E(NOE )=51.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-19597.751 grad(E)=0.666 E(BOND)=608.799 E(ANGL)=232.770 | | E(DIHE)=2813.550 E(IMPR)=53.850 E(VDW )=1589.890 E(ELEC)=-24956.562 | | E(HARM)=0.000 E(CDIH)=8.226 E(NCS )=0.000 E(NOE )=51.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-19597.777 grad(E)=0.538 E(BOND)=608.743 E(ANGL)=232.756 | | E(DIHE)=2813.535 E(IMPR)=53.778 E(VDW )=1589.748 E(ELEC)=-24956.305 | | E(HARM)=0.000 E(CDIH)=8.230 E(NCS )=0.000 E(NOE )=51.737 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-19598.229 grad(E)=0.592 E(BOND)=608.724 E(ANGL)=232.741 | | E(DIHE)=2813.604 E(IMPR)=53.784 E(VDW )=1590.321 E(ELEC)=-24957.243 | | E(HARM)=0.000 E(CDIH)=8.191 E(NCS )=0.000 E(NOE )=51.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-19598.239 grad(E)=0.514 E(BOND)=608.712 E(ANGL)=232.734 | | E(DIHE)=2813.595 E(IMPR)=53.743 E(VDW )=1590.248 E(ELEC)=-24957.126 | | E(HARM)=0.000 E(CDIH)=8.194 E(NCS )=0.000 E(NOE )=51.661 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-19598.692 grad(E)=0.469 E(BOND)=608.619 E(ANGL)=232.694 | | E(DIHE)=2813.559 E(IMPR)=53.777 E(VDW )=1590.650 E(ELEC)=-24957.754 | | E(HARM)=0.000 E(CDIH)=8.202 E(NCS )=0.000 E(NOE )=51.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-19598.695 grad(E)=0.507 E(BOND)=608.619 E(ANGL)=232.695 | | E(DIHE)=2813.556 E(IMPR)=53.800 E(VDW )=1590.685 E(ELEC)=-24957.807 | | E(HARM)=0.000 E(CDIH)=8.203 E(NCS )=0.000 E(NOE )=51.554 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-19599.119 grad(E)=0.476 E(BOND)=608.593 E(ANGL)=232.738 | | E(DIHE)=2813.484 E(IMPR)=53.852 E(VDW )=1591.050 E(ELEC)=-24958.506 | | E(HARM)=0.000 E(CDIH)=8.244 E(NCS )=0.000 E(NOE )=51.427 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-19599.119 grad(E)=0.456 E(BOND)=608.590 E(ANGL)=232.734 | | E(DIHE)=2813.487 E(IMPR)=53.838 E(VDW )=1591.035 E(ELEC)=-24958.478 | | E(HARM)=0.000 E(CDIH)=8.242 E(NCS )=0.000 E(NOE )=51.432 | | 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 726775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-19599.602 grad(E)=0.321 E(BOND)=608.560 E(ANGL)=232.835 | | E(DIHE)=2813.438 E(IMPR)=53.849 E(VDW )=1591.220 E(ELEC)=-24959.073 | | E(HARM)=0.000 E(CDIH)=8.245 E(NCS )=0.000 E(NOE )=51.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-19599.693 grad(E)=0.439 E(BOND)=608.613 E(ANGL)=232.949 | | E(DIHE)=2813.408 E(IMPR)=53.951 E(VDW )=1591.348 E(ELEC)=-24959.465 | | E(HARM)=0.000 E(CDIH)=8.250 E(NCS )=0.000 E(NOE )=51.252 | | 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-19600.234 grad(E)=0.503 E(BOND)=608.415 E(ANGL)=233.153 | | E(DIHE)=2813.297 E(IMPR)=54.114 E(VDW )=1591.645 E(ELEC)=-24960.197 | | E(HARM)=0.000 E(CDIH)=8.209 E(NCS )=0.000 E(NOE )=51.129 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-19600.235 grad(E)=0.512 E(BOND)=608.414 E(ANGL)=233.158 | | E(DIHE)=2813.295 E(IMPR)=54.122 E(VDW )=1591.651 E(ELEC)=-24960.210 | | E(HARM)=0.000 E(CDIH)=8.209 E(NCS )=0.000 E(NOE )=51.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-19600.527 grad(E)=0.727 E(BOND)=608.172 E(ANGL)=233.159 | | E(DIHE)=2813.267 E(IMPR)=54.401 E(VDW )=1591.999 E(ELEC)=-24960.795 | | E(HARM)=0.000 E(CDIH)=8.228 E(NCS )=0.000 E(NOE )=51.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-19600.606 grad(E)=0.471 E(BOND)=608.218 E(ANGL)=233.140 | | E(DIHE)=2813.275 E(IMPR)=54.197 E(VDW )=1591.887 E(ELEC)=-24960.612 | | E(HARM)=0.000 E(CDIH)=8.221 E(NCS )=0.000 E(NOE )=51.068 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-19601.035 grad(E)=0.310 E(BOND)=608.060 E(ANGL)=233.007 | | E(DIHE)=2813.256 E(IMPR)=54.191 E(VDW )=1592.108 E(ELEC)=-24960.956 | | E(HARM)=0.000 E(CDIH)=8.254 E(NCS )=0.000 E(NOE )=51.044 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-19601.102 grad(E)=0.406 E(BOND)=608.028 E(ANGL)=232.965 | | E(DIHE)=2813.246 E(IMPR)=54.259 E(VDW )=1592.239 E(ELEC)=-24961.152 | | E(HARM)=0.000 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=51.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-19601.571 grad(E)=0.365 E(BOND)=608.166 E(ANGL)=233.060 | | E(DIHE)=2813.180 E(IMPR)=54.100 E(VDW )=1592.495 E(ELEC)=-24961.858 | | E(HARM)=0.000 E(CDIH)=8.241 E(NCS )=0.000 E(NOE )=51.046 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-19601.609 grad(E)=0.478 E(BOND)=608.263 E(ANGL)=233.124 | | E(DIHE)=2813.156 E(IMPR)=54.094 E(VDW )=1592.594 E(ELEC)=-24962.123 | | E(HARM)=0.000 E(CDIH)=8.230 E(NCS )=0.000 E(NOE )=51.051 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-19601.779 grad(E)=0.871 E(BOND)=608.633 E(ANGL)=233.174 | | E(DIHE)=2813.135 E(IMPR)=54.232 E(VDW )=1592.936 E(ELEC)=-24963.265 | | E(HARM)=0.000 E(CDIH)=8.256 E(NCS )=0.000 E(NOE )=51.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-19601.914 grad(E)=0.487 E(BOND)=608.456 E(ANGL)=233.136 | | E(DIHE)=2813.143 E(IMPR)=54.029 E(VDW )=1592.797 E(ELEC)=-24962.810 | | E(HARM)=0.000 E(CDIH)=8.244 E(NCS )=0.000 E(NOE )=51.092 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-19602.337 grad(E)=0.311 E(BOND)=608.585 E(ANGL)=232.962 | | E(DIHE)=2813.159 E(IMPR)=53.972 E(VDW )=1593.005 E(ELEC)=-24963.468 | | E(HARM)=0.000 E(CDIH)=8.299 E(NCS )=0.000 E(NOE )=51.148 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-19602.411 grad(E)=0.404 E(BOND)=608.729 E(ANGL)=232.888 | | E(DIHE)=2813.171 E(IMPR)=54.018 E(VDW )=1593.140 E(ELEC)=-24963.880 | | E(HARM)=0.000 E(CDIH)=8.338 E(NCS )=0.000 E(NOE )=51.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-19602.829 grad(E)=0.372 E(BOND)=608.820 E(ANGL)=232.609 | | E(DIHE)=2813.193 E(IMPR)=54.030 E(VDW )=1593.377 E(ELEC)=-24964.481 | | E(HARM)=0.000 E(CDIH)=8.381 E(NCS )=0.000 E(NOE )=51.242 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-19602.852 grad(E)=0.468 E(BOND)=608.875 E(ANGL)=232.543 | | E(DIHE)=2813.200 E(IMPR)=54.085 E(VDW )=1593.449 E(ELEC)=-24964.659 | | E(HARM)=0.000 E(CDIH)=8.396 E(NCS )=0.000 E(NOE )=51.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-19603.214 grad(E)=0.516 E(BOND)=609.117 E(ANGL)=232.321 | | E(DIHE)=2813.163 E(IMPR)=54.202 E(VDW )=1593.728 E(ELEC)=-24965.456 | | E(HARM)=0.000 E(CDIH)=8.388 E(NCS )=0.000 E(NOE )=51.324 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-19603.226 grad(E)=0.431 E(BOND)=609.065 E(ANGL)=232.346 | | E(DIHE)=2813.169 E(IMPR)=54.142 E(VDW )=1593.684 E(ELEC)=-24965.335 | | E(HARM)=0.000 E(CDIH)=8.389 E(NCS )=0.000 E(NOE )=51.314 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-19603.626 grad(E)=0.347 E(BOND)=609.179 E(ANGL)=232.249 | | E(DIHE)=2813.111 E(IMPR)=54.138 E(VDW )=1593.859 E(ELEC)=-24965.896 | | E(HARM)=0.000 E(CDIH)=8.376 E(NCS )=0.000 E(NOE )=51.357 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-19603.658 grad(E)=0.447 E(BOND)=609.253 E(ANGL)=232.235 | | E(DIHE)=2813.091 E(IMPR)=54.192 E(VDW )=1593.925 E(ELEC)=-24966.101 | | E(HARM)=0.000 E(CDIH)=8.374 E(NCS )=0.000 E(NOE )=51.373 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-19603.926 grad(E)=0.645 E(BOND)=609.193 E(ANGL)=232.245 | | E(DIHE)=2813.061 E(IMPR)=54.227 E(VDW )=1594.187 E(ELEC)=-24966.678 | | E(HARM)=0.000 E(CDIH)=8.408 E(NCS )=0.000 E(NOE )=51.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-19603.971 grad(E)=0.452 E(BOND)=609.188 E(ANGL)=232.228 | | E(DIHE)=2813.069 E(IMPR)=54.139 E(VDW )=1594.114 E(ELEC)=-24966.520 | | E(HARM)=0.000 E(CDIH)=8.398 E(NCS )=0.000 E(NOE )=51.415 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-19604.352 grad(E)=0.321 E(BOND)=608.908 E(ANGL)=232.231 | | E(DIHE)=2813.033 E(IMPR)=54.050 E(VDW )=1594.263 E(ELEC)=-24966.701 | | E(HARM)=0.000 E(CDIH)=8.421 E(NCS )=0.000 E(NOE )=51.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-19604.371 grad(E)=0.392 E(BOND)=608.855 E(ANGL)=232.248 | | E(DIHE)=2813.024 E(IMPR)=54.066 E(VDW )=1594.306 E(ELEC)=-24966.750 | | E(HARM)=0.000 E(CDIH)=8.430 E(NCS )=0.000 E(NOE )=51.450 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-19604.701 grad(E)=0.428 E(BOND)=608.557 E(ANGL)=232.308 | | E(DIHE)=2812.985 E(IMPR)=54.019 E(VDW )=1594.358 E(ELEC)=-24966.775 | | E(HARM)=0.000 E(CDIH)=8.387 E(NCS )=0.000 E(NOE )=51.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-19604.705 grad(E)=0.473 E(BOND)=608.531 E(ANGL)=232.320 | | E(DIHE)=2812.981 E(IMPR)=54.032 E(VDW )=1594.364 E(ELEC)=-24966.778 | | E(HARM)=0.000 E(CDIH)=8.383 E(NCS )=0.000 E(NOE )=51.461 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-19605.013 grad(E)=0.428 E(BOND)=608.346 E(ANGL)=232.382 | | E(DIHE)=2812.926 E(IMPR)=53.969 E(VDW )=1594.317 E(ELEC)=-24966.769 | | E(HARM)=0.000 E(CDIH)=8.357 E(NCS )=0.000 E(NOE )=51.459 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-19605.015 grad(E)=0.397 E(BOND)=608.354 E(ANGL)=232.374 | | E(DIHE)=2812.930 E(IMPR)=53.959 E(VDW )=1594.320 E(ELEC)=-24966.770 | | E(HARM)=0.000 E(CDIH)=8.359 E(NCS )=0.000 E(NOE )=51.459 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-19605.344 grad(E)=0.270 E(BOND)=608.306 E(ANGL)=232.328 | | E(DIHE)=2812.840 E(IMPR)=53.953 E(VDW )=1594.248 E(ELEC)=-24966.848 | | E(HARM)=0.000 E(CDIH)=8.383 E(NCS )=0.000 E(NOE )=51.446 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-19605.457 grad(E)=0.365 E(BOND)=608.338 E(ANGL)=232.329 | | E(DIHE)=2812.751 E(IMPR)=54.023 E(VDW )=1594.178 E(ELEC)=-24966.925 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | 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 | ------------------------------------------------------------------------------- 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 NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.275 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.315 E(NOE)= 4.966 NOEPRI: RMS diff. = 0.027, #(violat.> 0.3)= 1 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.3)= 1 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.239 E(NOE)= 2.863 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.377 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.237 E(NOE)= 2.807 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.275 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.315 E(NOE)= 4.966 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 3 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 3 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (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 6 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.928 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.128 E(NOE)= 0.822 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.957 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.157 E(NOE)= 1.238 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.992 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.132 E(NOE)= 0.872 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.970 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.110 E(NOE)= 0.603 ========== 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)= 2.863 ========== spectrum 1 restraint 41 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB2 R= 2.883 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.113 E(NOE)= 0.638 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.426 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.186 E(NOE)= 1.732 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.377 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.237 E(NOE)= 2.807 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.345 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.135 E(NOE)= 0.917 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.586 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.136 E(NOE)= 0.924 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.555 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.105 E(NOE)= 0.550 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.462 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.162 E(NOE)= 1.306 ========== spectrum 1 restraint 135 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.503 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.113 E(NOE)= 0.639 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.433 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.133 E(NOE)= 0.880 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.490 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.190 E(NOE)= 1.799 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.275 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.315 E(NOE)= 4.966 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.546 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.126 E(NOE)= 0.796 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.445 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.175 E(NOE)= 1.531 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.298 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.128 E(NOE)= 0.818 ========== spectrum 1 restraint 213 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.822 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.122 E(NOE)= 0.747 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.915 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.145 E(NOE)= 1.052 ========== spectrum 1 restraint 264 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.928 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.158 E(NOE)= 1.240 ========== spectrum 1 restraint 341 ========== set-i-atoms 98 LEU HN set-j-atoms 98 LEU HG R= 4.127 NOE= 0.00 (- 0.00/+ 4.01) Delta= -0.117 E(NOE)= 0.683 ========== spectrum 1 restraint 377 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.673 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.133 E(NOE)= 0.879 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.837 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.137 E(NOE)= 0.939 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.553 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.133 E(NOE)= 0.889 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.632 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.152 E(NOE)= 1.153 ========== spectrum 1 restraint 766 ========== set-i-atoms 21 CYS HB1 set-j-atoms 23 THR HN R= 3.873 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.113 E(NOE)= 0.634 ========== spectrum 1 restraint 779 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB2 R= 3.495 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.135 E(NOE)= 0.909 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.589 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.139 E(NOE)= 0.965 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.924 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.164 E(NOE)= 1.349 ========== spectrum 1 restraint 811 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.213 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.173 E(NOE)= 1.499 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 32 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 32 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 32.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.265893E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 45 PHE N 45 PHE CA 45 PHE C 46 THR N Dihedral= 113.884 Energy= 0.008 C= 1.000 Equil= 132.000 Delta= 5.116 Range= 13.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.864 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.864097 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.270 1.329 -0.059 0.885 250.000 ( 97 N | 97 CA ) 1.404 1.458 -0.054 0.737 250.000 ( 98 N | 98 CA ) 1.401 1.458 -0.057 0.802 250.000 ( 121 N | 121 CA ) 1.397 1.458 -0.061 0.915 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.183104E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 N | 3 CA | 3 HA ) 102.471 108.051 -5.580 0.474 50.000 ( 3 HA | 3 CA | 3 C ) 103.869 108.991 -5.122 0.400 50.000 ( 5 HE2 | 5 NE2 | 5 CE1 ) 118.723 125.190 -6.466 0.637 50.000 ( 9 N | 9 CA | 9 C ) 106.091 111.140 -5.049 1.941 250.000 ( 30 CA | 30 CB | 30 HB2 ) 104.095 109.283 -5.188 0.410 50.000 ( 31 HN | 31 N | 31 CA ) 113.858 119.237 -5.378 0.441 50.000 ( 31 CA | 31 CB | 31 HB2 ) 102.788 109.283 -6.496 0.643 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.308 108.693 5.615 0.480 50.000 ( 80 HN | 80 N | 80 CA ) 113.244 119.237 -5.993 0.547 50.000 ( 97 HN | 97 N | 97 CA ) 113.842 119.237 -5.395 0.443 50.000 ( 98 CA | 98 CB | 98 CG ) 121.166 116.039 5.127 2.002 250.000 ( 100 N | 100 CA | 100 HA ) 102.231 108.051 -5.820 0.516 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.567 109.283 -5.717 0.498 50.000 ( 121 HN | 121 N | 121 CA ) 111.405 119.237 -7.832 0.934 50.000 ( 121 CA | 121 CB | 121 HB2 ) 100.682 109.283 -8.601 1.127 50.000 ( 120 C | 121 N | 121 HN ) 125.023 119.249 5.774 0.508 50.000 ( 123 HN | 123 N | 123 CA ) 112.217 119.237 -7.019 0.750 50.000 ( 123 CB | 123 CG | 123 HG ) 101.094 109.249 -8.155 1.013 50.000 ( 122 C | 123 N | 123 HN ) 125.608 119.249 6.359 0.616 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 19 RMS deviation= 1.080 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07998 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 19.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) 168.743 180.000 11.257 3.860 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 174.620 180.000 5.380 0.882 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 173.261 180.000 6.739 1.384 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -173.843 180.000 -6.157 1.155 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 174.790 180.000 5.210 0.827 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 174.964 180.000 5.036 0.772 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 174.967 180.000 5.033 0.772 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) -174.533 180.000 -5.467 0.911 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 8 RMS deviation= 1.112 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.11227 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 8.00000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 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_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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3450 atoms have been selected out of 5410 SELRPN: 3450 atoms have been selected out of 5410 SELRPN: 3450 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5410 SELRPN: 1960 atoms have been selected out of 5410 SELRPN: 1960 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10350 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19765.635 grad(E)=2.701 E(BOND)=608.338 E(ANGL)=124.229 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1594.178 E(ELEC)=-24966.925 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.4509 ----------------------- | Etotal =4674.783 grad(E)=112.883 E(BOND)=9886.823 E(ANGL)=14717.602 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=2263.471 E(ELEC)=-25067.658 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0009 ----------------------- | Etotal =-19765.738 grad(E)=2.705 E(BOND)=608.807 E(ANGL)=124.269 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1594.011 E(ELEC)=-24967.370 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-19765.910 grad(E)=2.703 E(BOND)=609.182 E(ANGL)=124.199 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1593.807 E(ELEC)=-24967.643 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =-19766.070 grad(E)=2.710 E(BOND)=610.168 E(ANGL)=124.109 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1593.365 E(ELEC)=-24968.258 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19766.595 grad(E)=2.704 E(BOND)=610.211 E(ANGL)=123.999 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1592.868 E(ELEC)=-24968.218 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-19766.857 grad(E)=2.706 E(BOND)=610.550 E(ANGL)=123.902 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1592.293 E(ELEC)=-24968.147 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0016 ----------------------- | Etotal =-19766.734 grad(E)=2.758 E(BOND)=608.919 E(ANGL)=125.225 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1591.500 E(ELEC)=-24966.924 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0007 ----------------------- | Etotal =-19767.069 grad(E)=2.709 E(BOND)=609.722 E(ANGL)=124.342 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1591.927 E(ELEC)=-24967.605 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-19767.262 grad(E)=2.703 E(BOND)=607.948 E(ANGL)=124.222 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1591.492 E(ELEC)=-24965.470 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-19767.264 grad(E)=2.702 E(BOND)=608.086 E(ANGL)=124.225 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1591.528 E(ELEC)=-24965.648 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-19767.364 grad(E)=2.702 E(BOND)=608.004 E(ANGL)=124.212 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1591.412 E(ELEC)=-24965.538 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0042 ----------------------- | Etotal =-19767.880 grad(E)=2.712 E(BOND)=607.490 E(ANGL)=124.163 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1590.443 E(ELEC)=-24964.520 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0010 ----------------------- | Etotal =-19767.901 grad(E)=2.718 E(BOND)=607.424 E(ANGL)=124.168 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1590.221 E(ELEC)=-24964.259 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-19768.131 grad(E)=2.737 E(BOND)=608.734 E(ANGL)=124.920 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1589.215 E(ELEC)=-24965.545 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-19768.290 grad(E)=2.710 E(BOND)=608.154 E(ANGL)=124.485 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1589.580 E(ELEC)=-24965.054 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-19768.511 grad(E)=2.700 E(BOND)=608.327 E(ANGL)=124.153 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1589.113 E(ELEC)=-24964.649 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-19768.511 grad(E)=2.700 E(BOND)=608.321 E(ANGL)=124.158 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1589.120 E(ELEC)=-24964.655 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-19768.575 grad(E)=2.700 E(BOND)=608.548 E(ANGL)=124.161 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1588.993 E(ELEC)=-24964.823 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0040 ----------------------- | Etotal =-19768.915 grad(E)=2.714 E(BOND)=610.682 E(ANGL)=124.297 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1587.877 E(ELEC)=-24966.316 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0013 ----------------------- | Etotal =-19768.935 grad(E)=2.724 E(BOND)=611.376 E(ANGL)=124.377 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1587.541 E(ELEC)=-24966.774 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-19769.426 grad(E)=2.705 E(BOND)=612.908 E(ANGL)=123.880 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1585.991 E(ELEC)=-24966.749 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-19769.438 grad(E)=2.706 E(BOND)=613.214 E(ANGL)=123.828 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1585.716 E(ELEC)=-24966.741 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-19769.639 grad(E)=2.702 E(BOND)=611.189 E(ANGL)=123.789 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1585.096 E(ELEC)=-24964.258 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-19769.698 grad(E)=2.702 E(BOND)=609.444 E(ANGL)=123.764 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1584.539 E(ELEC)=-24961.989 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0009 ----------------------- | Etotal =-19769.826 grad(E)=2.704 E(BOND)=608.001 E(ANGL)=124.991 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1583.931 E(ELEC)=-24961.294 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-19769.827 grad(E)=2.705 E(BOND)=607.866 E(ANGL)=125.116 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1583.872 E(ELEC)=-24961.226 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-19769.948 grad(E)=2.704 E(BOND)=604.341 E(ANGL)=124.043 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1583.109 E(ELEC)=-24955.986 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-19769.949 grad(E)=2.704 E(BOND)=604.527 E(ANGL)=124.097 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1583.150 E(ELEC)=-24956.268 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-19770.139 grad(E)=2.703 E(BOND)=604.751 E(ANGL)=124.031 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1582.626 E(ELEC)=-24956.092 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0031 ----------------------- | Etotal =-19770.653 grad(E)=2.709 E(BOND)=606.395 E(ANGL)=123.748 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1579.648 E(ELEC)=-24954.989 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0017 ----------------------- | Etotal =-19769.019 grad(E)=2.853 E(BOND)=615.532 E(ANGL)=128.520 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1577.331 E(ELEC)=-24964.949 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-19770.817 grad(E)=2.702 E(BOND)=608.248 E(ANGL)=124.618 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1579.083 E(ELEC)=-24957.312 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-19770.875 grad(E)=2.701 E(BOND)=607.757 E(ANGL)=123.940 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1578.932 E(ELEC)=-24956.049 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-19770.877 grad(E)=2.702 E(BOND)=607.649 E(ANGL)=123.791 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1578.898 E(ELEC)=-24955.760 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-19770.989 grad(E)=2.702 E(BOND)=608.197 E(ANGL)=123.785 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1578.724 E(ELEC)=-24956.240 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0038 ----------------------- | Etotal =-19771.404 grad(E)=2.709 E(BOND)=612.864 E(ANGL)=123.794 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1577.407 E(ELEC)=-24960.013 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0011 ----------------------- | Etotal =-19771.619 grad(E)=2.720 E(BOND)=611.463 E(ANGL)=123.891 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1576.057 E(ELEC)=-24957.575 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0004 ----------------------- | Etotal =-19771.735 grad(E)=2.705 E(BOND)=611.874 E(ANGL)=123.798 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1576.543 E(ELEC)=-24958.495 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-19771.713 grad(E)=2.718 E(BOND)=608.314 E(ANGL)=124.077 | | E(DIHE)=2812.751 E(IMPR)=1.945 E(VDW )=1575.905 E(ELEC)=-24954.554 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | 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 | ------------------------------------------------------------------------------- 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 5410 X-PLOR> vector do (refx=x) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2129 atoms have been selected out of 5410 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5410 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5410 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5410 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5410 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5410 SELRPN: 0 atoms have been selected out of 5410 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16230 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14498 exclusions, 5050 interactions(1-4) and 9448 GB exclusions NBONDS: found 727207 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 =-22021.936 grad(E)=2.518 E(BOND)=611.874 E(ANGL)=123.798 | | E(DIHE)=562.550 E(IMPR)=1.945 E(VDW )=1576.543 E(ELEC)=-24958.495 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=51.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-22031.137 grad(E)=2.155 E(BOND)=607.984 E(ANGL)=124.131 | | E(DIHE)=562.791 E(IMPR)=2.035 E(VDW )=1575.154 E(ELEC)=-24961.613 | | E(HARM)=0.009 E(CDIH)=7.095 E(NCS )=0.000 E(NOE )=51.277 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-22053.512 grad(E)=2.531 E(BOND)=602.570 E(ANGL)=132.313 | | E(DIHE)=564.227 E(IMPR)=2.718 E(VDW )=1568.232 E(ELEC)=-24978.006 | | E(HARM)=0.366 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=50.468 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-22085.754 grad(E)=1.913 E(BOND)=593.821 E(ANGL)=148.846 | | E(DIHE)=564.721 E(IMPR)=4.753 E(VDW )=1559.753 E(ELEC)=-25007.237 | | E(HARM)=1.642 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=44.488 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-22085.770 grad(E)=1.961 E(BOND)=594.101 E(ANGL)=149.383 | | E(DIHE)=564.735 E(IMPR)=4.813 E(VDW )=1559.577 E(ELEC)=-25007.907 | | E(HARM)=1.684 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=44.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-22110.798 grad(E)=1.650 E(BOND)=590.705 E(ANGL)=154.070 | | E(DIHE)=565.750 E(IMPR)=7.256 E(VDW )=1549.960 E(ELEC)=-25024.928 | | E(HARM)=3.162 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=40.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-22113.878 grad(E)=2.224 E(BOND)=594.372 E(ANGL)=158.616 | | E(DIHE)=566.336 E(IMPR)=8.782 E(VDW )=1545.572 E(ELEC)=-25033.442 | | E(HARM)=4.194 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=38.314 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-22128.073 grad(E)=2.419 E(BOND)=601.740 E(ANGL)=166.251 | | E(DIHE)=567.926 E(IMPR)=14.172 E(VDW )=1530.293 E(ELEC)=-25057.738 | | E(HARM)=8.159 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=35.034 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-22132.809 grad(E)=1.517 E(BOND)=593.089 E(ANGL)=162.151 | | E(DIHE)=567.359 E(IMPR)=12.193 E(VDW )=1535.050 E(ELEC)=-25049.714 | | E(HARM)=6.621 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=36.065 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-22144.946 grad(E)=1.204 E(BOND)=593.916 E(ANGL)=160.979 | | E(DIHE)=567.348 E(IMPR)=13.526 E(VDW )=1531.269 E(ELEC)=-25057.621 | | E(HARM)=7.621 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=35.324 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-22146.874 grad(E)=1.594 E(BOND)=597.108 E(ANGL)=161.436 | | E(DIHE)=567.358 E(IMPR)=14.369 E(VDW )=1529.215 E(ELEC)=-25062.171 | | E(HARM)=8.302 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=34.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-22157.137 grad(E)=1.631 E(BOND)=598.039 E(ANGL)=161.247 | | E(DIHE)=567.759 E(IMPR)=16.847 E(VDW )=1526.454 E(ELEC)=-25074.260 | | E(HARM)=10.459 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=33.526 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-22157.942 grad(E)=1.242 E(BOND)=595.928 E(ANGL)=160.594 | | E(DIHE)=567.665 E(IMPR)=16.285 E(VDW )=1526.973 E(ELEC)=-25071.689 | | E(HARM)=9.942 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=33.802 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-22166.947 grad(E)=0.988 E(BOND)=593.779 E(ANGL)=161.012 | | E(DIHE)=567.709 E(IMPR)=17.571 E(VDW )=1526.344 E(ELEC)=-25080.780 | | E(HARM)=11.272 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=33.574 | | 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= 0.0003 ----------------------- | Etotal =-22168.414 grad(E)=1.366 E(BOND)=595.020 E(ANGL)=162.131 | | E(DIHE)=567.750 E(IMPR)=18.388 E(VDW )=1526.093 E(ELEC)=-25086.197 | | E(HARM)=12.169 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=33.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-22177.097 grad(E)=1.355 E(BOND)=591.434 E(ANGL)=163.256 | | E(DIHE)=567.819 E(IMPR)=20.726 E(VDW )=1525.945 E(ELEC)=-25098.496 | | E(HARM)=15.071 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=34.079 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-22177.366 grad(E)=1.137 E(BOND)=590.941 E(ANGL)=162.754 | | E(DIHE)=567.804 E(IMPR)=20.361 E(VDW )=1525.920 E(ELEC)=-25096.672 | | E(HARM)=14.599 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=33.980 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-22185.442 grad(E)=0.940 E(BOND)=588.023 E(ANGL)=162.544 | | E(DIHE)=568.146 E(IMPR)=21.824 E(VDW )=1525.287 E(ELEC)=-25104.555 | | E(HARM)=16.734 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=33.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-22186.198 grad(E)=1.231 E(BOND)=588.411 E(ANGL)=163.024 | | E(DIHE)=568.293 E(IMPR)=22.460 E(VDW )=1525.107 E(ELEC)=-25107.803 | | E(HARM)=17.698 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=33.875 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-22192.729 grad(E)=1.413 E(BOND)=590.651 E(ANGL)=167.438 | | E(DIHE)=568.744 E(IMPR)=24.892 E(VDW )=1521.743 E(ELEC)=-25123.326 | | E(HARM)=21.585 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=33.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-22193.176 grad(E)=1.107 E(BOND)=589.012 E(ANGL)=166.180 | | E(DIHE)=568.647 E(IMPR)=24.378 E(VDW )=1522.382 E(ELEC)=-25120.168 | | E(HARM)=20.741 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=33.236 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-22200.407 grad(E)=0.854 E(BOND)=587.785 E(ANGL)=168.643 | | E(DIHE)=569.060 E(IMPR)=25.862 E(VDW )=1518.827 E(ELEC)=-25129.689 | | E(HARM)=23.470 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=32.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-22200.999 grad(E)=1.099 E(BOND)=588.558 E(ANGL)=170.079 | | E(DIHE)=569.223 E(IMPR)=26.456 E(VDW )=1517.533 E(ELEC)=-25133.336 | | E(HARM)=24.596 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=32.795 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-22207.073 grad(E)=1.233 E(BOND)=590.076 E(ANGL)=173.538 | | E(DIHE)=569.990 E(IMPR)=27.748 E(VDW )=1512.362 E(ELEC)=-25144.344 | | E(HARM)=28.401 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=32.401 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-22207.306 grad(E)=1.024 E(BOND)=589.054 E(ANGL)=172.741 | | E(DIHE)=569.862 E(IMPR)=27.527 E(VDW )=1513.167 E(ELEC)=-25142.554 | | E(HARM)=27.743 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=32.458 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-22212.405 grad(E)=1.000 E(BOND)=589.531 E(ANGL)=175.027 | | E(DIHE)=570.449 E(IMPR)=28.398 E(VDW )=1509.634 E(ELEC)=-25150.466 | | E(HARM)=30.599 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=31.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-22212.436 grad(E)=0.927 E(BOND)=589.222 E(ANGL)=174.784 | | E(DIHE)=570.406 E(IMPR)=28.331 E(VDW )=1509.879 E(ELEC)=-25149.892 | | E(HARM)=30.381 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=31.970 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-22217.020 grad(E)=0.775 E(BOND)=587.490 E(ANGL)=178.045 | | E(DIHE)=570.920 E(IMPR)=29.039 E(VDW )=1507.896 E(ELEC)=-25156.976 | | E(HARM)=32.706 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=31.738 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-22217.057 grad(E)=0.844 E(BOND)=587.586 E(ANGL)=178.461 | | E(DIHE)=570.973 E(IMPR)=29.113 E(VDW )=1507.708 E(ELEC)=-25157.685 | | E(HARM)=32.950 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=31.718 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-22220.414 grad(E)=0.918 E(BOND)=586.105 E(ANGL)=180.451 | | E(DIHE)=571.415 E(IMPR)=29.608 E(VDW )=1506.770 E(ELEC)=-25163.083 | | E(HARM)=34.954 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=31.282 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-22220.458 grad(E)=0.827 E(BOND)=585.992 E(ANGL)=180.173 | | E(DIHE)=571.369 E(IMPR)=29.555 E(VDW )=1506.858 E(ELEC)=-25162.532 | | E(HARM)=34.741 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=31.325 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-22224.219 grad(E)=0.717 E(BOND)=585.199 E(ANGL)=179.640 | | E(DIHE)=571.763 E(IMPR)=29.787 E(VDW )=1506.419 E(ELEC)=-25166.877 | | E(HARM)=36.308 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=31.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-22224.291 grad(E)=0.821 E(BOND)=585.354 E(ANGL)=179.674 | | E(DIHE)=571.826 E(IMPR)=29.828 E(VDW )=1506.363 E(ELEC)=-25167.561 | | E(HARM)=36.570 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=31.000 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-22227.234 grad(E)=0.958 E(BOND)=586.558 E(ANGL)=180.035 | | E(DIHE)=572.182 E(IMPR)=29.925 E(VDW )=1505.982 E(ELEC)=-25173.756 | | E(HARM)=38.338 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=31.042 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-22227.377 grad(E)=0.782 E(BOND)=585.908 E(ANGL)=179.844 | | E(DIHE)=572.117 E(IMPR)=29.903 E(VDW )=1506.035 E(ELEC)=-25172.659 | | E(HARM)=38.009 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=31.029 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-22230.797 grad(E)=0.603 E(BOND)=585.033 E(ANGL)=180.245 | | E(DIHE)=572.410 E(IMPR)=30.070 E(VDW )=1505.951 E(ELEC)=-25176.891 | | E(HARM)=39.393 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=30.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-22230.957 grad(E)=0.735 E(BOND)=585.264 E(ANGL)=180.531 | | E(DIHE)=572.493 E(IMPR)=30.124 E(VDW )=1505.949 E(ELEC)=-25178.038 | | E(HARM)=39.792 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=30.662 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-22233.527 grad(E)=0.882 E(BOND)=585.221 E(ANGL)=181.493 | | E(DIHE)=572.861 E(IMPR)=30.611 E(VDW )=1505.442 E(ELEC)=-25183.734 | | E(HARM)=41.557 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=30.392 | | 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= -0.0001 ----------------------- | Etotal =-22233.622 grad(E)=0.733 E(BOND)=584.905 E(ANGL)=181.241 | | E(DIHE)=572.801 E(IMPR)=30.529 E(VDW )=1505.512 E(ELEC)=-25182.827 | | E(HARM)=41.263 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=30.432 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-22236.481 grad(E)=0.663 E(BOND)=584.978 E(ANGL)=181.539 | | E(DIHE)=573.078 E(IMPR)=30.974 E(VDW )=1504.634 E(ELEC)=-25187.364 | | E(HARM)=42.677 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=30.423 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16230 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22279.158 grad(E)=0.726 E(BOND)=584.978 E(ANGL)=181.539 | | E(DIHE)=573.078 E(IMPR)=30.974 E(VDW )=1504.634 E(ELEC)=-25187.364 | | E(HARM)=0.000 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=30.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0012 ----------------------- | Etotal =-22273.135 grad(E)=2.503 E(BOND)=589.113 E(ANGL)=184.122 | | E(DIHE)=573.634 E(IMPR)=31.991 E(VDW )=1503.049 E(ELEC)=-25189.713 | | E(HARM)=0.086 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=30.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-22280.710 grad(E)=0.607 E(BOND)=583.783 E(ANGL)=181.959 | | E(DIHE)=573.245 E(IMPR)=31.282 E(VDW )=1504.125 E(ELEC)=-25188.093 | | E(HARM)=0.008 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=30.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-22282.403 grad(E)=0.446 E(BOND)=583.530 E(ANGL)=182.870 | | E(DIHE)=573.314 E(IMPR)=31.819 E(VDW )=1503.492 E(ELEC)=-25190.113 | | E(HARM)=0.031 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=30.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-22283.190 grad(E)=0.618 E(BOND)=583.834 E(ANGL)=184.368 | | E(DIHE)=573.405 E(IMPR)=32.511 E(VDW )=1502.722 E(ELEC)=-25192.659 | | E(HARM)=0.089 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=30.268 | | 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= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-22285.591 grad(E)=0.722 E(BOND)=584.057 E(ANGL)=187.171 | | E(DIHE)=573.785 E(IMPR)=34.307 E(VDW )=1501.243 E(ELEC)=-25198.626 | | E(HARM)=0.291 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=29.854 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-22285.593 grad(E)=0.700 E(BOND)=584.004 E(ANGL)=187.072 | | E(DIHE)=573.773 E(IMPR)=34.253 E(VDW )=1501.284 E(ELEC)=-25198.450 | | E(HARM)=0.283 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=29.866 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-22288.761 grad(E)=0.523 E(BOND)=582.417 E(ANGL)=191.571 | | E(DIHE)=574.223 E(IMPR)=36.186 E(VDW )=1499.171 E(ELEC)=-25205.121 | | E(HARM)=0.632 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=29.758 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-22289.138 grad(E)=0.697 E(BOND)=582.229 E(ANGL)=194.072 | | E(DIHE)=574.447 E(IMPR)=37.152 E(VDW )=1498.209 E(ELEC)=-25208.355 | | E(HARM)=0.866 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=29.712 | | 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= 10 ------ stepsize= 0.0009 ----------------------- | Etotal =-22290.948 grad(E)=1.034 E(BOND)=584.484 E(ANGL)=201.388 | | E(DIHE)=574.987 E(IMPR)=39.988 E(VDW )=1495.470 E(ELEC)=-25220.727 | | E(HARM)=1.795 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=29.449 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0003 ----------------------- | Etotal =-22291.493 grad(E)=0.672 E(BOND)=583.017 E(ANGL)=198.794 | | E(DIHE)=574.807 E(IMPR)=39.046 E(VDW )=1496.326 E(ELEC)=-25216.695 | | E(HARM)=1.446 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=29.530 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-22293.944 grad(E)=0.576 E(BOND)=583.998 E(ANGL)=201.210 | | E(DIHE)=575.226 E(IMPR)=40.615 E(VDW )=1494.984 E(ELEC)=-25223.607 | | E(HARM)=2.134 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=29.270 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-22293.975 grad(E)=0.643 E(BOND)=584.262 E(ANGL)=201.573 | | E(DIHE)=575.280 E(IMPR)=40.817 E(VDW )=1494.824 E(ELEC)=-25224.480 | | E(HARM)=2.234 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=29.238 | | 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= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-22296.118 grad(E)=0.727 E(BOND)=585.157 E(ANGL)=203.368 | | E(DIHE)=575.644 E(IMPR)=42.074 E(VDW )=1494.040 E(ELEC)=-25230.719 | | E(HARM)=3.119 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=29.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-22296.124 grad(E)=0.689 E(BOND)=585.045 E(ANGL)=203.256 | | E(DIHE)=575.626 E(IMPR)=42.009 E(VDW )=1494.077 E(ELEC)=-25230.403 | | E(HARM)=3.069 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=29.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-22298.882 grad(E)=0.531 E(BOND)=584.667 E(ANGL)=204.045 | | E(DIHE)=575.843 E(IMPR)=42.974 E(VDW )=1493.856 E(ELEC)=-25235.799 | | E(HARM)=4.035 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=29.044 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-22299.116 grad(E)=0.688 E(BOND)=584.967 E(ANGL)=204.554 | | E(DIHE)=575.929 E(IMPR)=43.356 E(VDW )=1493.800 E(ELEC)=-25237.888 | | E(HARM)=4.458 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=29.054 | | 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= 18 ------ stepsize= 0.0008 ----------------------- | Etotal =-22301.890 grad(E)=0.818 E(BOND)=584.383 E(ANGL)=205.801 | | E(DIHE)=576.355 E(IMPR)=44.210 E(VDW )=1493.787 E(ELEC)=-25244.004 | | E(HARM)=6.126 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=29.038 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-22301.903 grad(E)=0.768 E(BOND)=584.304 E(ANGL)=205.686 | | E(DIHE)=576.327 E(IMPR)=44.154 E(VDW )=1493.781 E(ELEC)=-25243.617 | | E(HARM)=6.010 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=29.038 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-22305.084 grad(E)=0.623 E(BOND)=583.668 E(ANGL)=206.159 | | E(DIHE)=576.793 E(IMPR)=44.598 E(VDW )=1493.956 E(ELEC)=-25249.320 | | E(HARM)=7.782 E(CDIH)=2.250 E(NCS )=0.000 E(NOE )=29.029 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-22305.154 grad(E)=0.710 E(BOND)=583.798 E(ANGL)=206.341 | | E(DIHE)=576.874 E(IMPR)=44.680 E(VDW )=1494.002 E(ELEC)=-25250.290 | | E(HARM)=8.116 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=29.030 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 727168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-22308.246 grad(E)=0.679 E(BOND)=583.298 E(ANGL)=206.707 | | E(DIHE)=577.341 E(IMPR)=44.803 E(VDW )=1493.608 E(ELEC)=-25255.408 | | E(HARM)=10.120 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=29.181 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-22308.282 grad(E)=0.755 E(BOND)=583.448 E(ANGL)=206.813 | | E(DIHE)=577.398 E(IMPR)=44.822 E(VDW )=1493.572 E(ELEC)=-25256.021 | | E(HARM)=10.381 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=29.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-22311.182 grad(E)=0.730 E(BOND)=583.948 E(ANGL)=207.537 | | E(DIHE)=578.134 E(IMPR)=45.000 E(VDW )=1492.484 E(ELEC)=-25263.063 | | E(HARM)=12.955 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=29.206 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-22311.199 grad(E)=0.675 E(BOND)=583.789 E(ANGL)=207.439 | | E(DIHE)=578.081 E(IMPR)=44.985 E(VDW )=1492.554 E(ELEC)=-25262.562 | | E(HARM)=12.758 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=29.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-22313.269 grad(E)=0.629 E(BOND)=584.749 E(ANGL)=208.321 | | E(DIHE)=578.604 E(IMPR)=44.992 E(VDW )=1491.622 E(ELEC)=-25267.708 | | E(HARM)=14.735 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=29.054 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-22313.293 grad(E)=0.565 E(BOND)=584.522 E(ANGL)=208.191 | | E(DIHE)=578.553 E(IMPR)=44.989 E(VDW )=1491.706 E(ELEC)=-25267.214 | | E(HARM)=14.535 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=29.067 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-22314.868 grad(E)=0.449 E(BOND)=583.692 E(ANGL)=208.991 | | E(DIHE)=578.918 E(IMPR)=45.057 E(VDW )=1490.807 E(ELEC)=-25269.442 | | E(HARM)=15.785 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=29.038 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-22314.877 grad(E)=0.481 E(BOND)=583.693 E(ANGL)=209.079 | | E(DIHE)=578.947 E(IMPR)=45.063 E(VDW )=1490.741 E(ELEC)=-25269.615 | | E(HARM)=15.885 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=29.036 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-22315.935 grad(E)=0.484 E(BOND)=583.212 E(ANGL)=210.757 | | E(DIHE)=579.225 E(IMPR)=45.110 E(VDW )=1489.857 E(ELEC)=-25271.965 | | E(HARM)=16.768 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=29.062 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-22315.940 grad(E)=0.452 E(BOND)=583.199 E(ANGL)=210.630 | | E(DIHE)=579.207 E(IMPR)=45.106 E(VDW )=1489.914 E(ELEC)=-25271.810 | | E(HARM)=16.708 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=29.060 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-22317.035 grad(E)=0.366 E(BOND)=582.487 E(ANGL)=211.687 | | E(DIHE)=579.415 E(IMPR)=45.213 E(VDW )=1489.299 E(ELEC)=-25273.648 | | E(HARM)=17.327 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=29.033 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-22317.062 grad(E)=0.423 E(BOND)=582.458 E(ANGL)=211.916 | | E(DIHE)=579.453 E(IMPR)=45.234 E(VDW )=1489.193 E(ELEC)=-25273.979 | | E(HARM)=17.443 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=29.029 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-22317.965 grad(E)=0.454 E(BOND)=581.874 E(ANGL)=212.612 | | E(DIHE)=579.625 E(IMPR)=45.351 E(VDW )=1488.566 E(ELEC)=-25275.227 | | E(HARM)=17.967 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=29.026 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-22317.969 grad(E)=0.424 E(BOND)=581.873 E(ANGL)=212.556 | | E(DIHE)=579.614 E(IMPR)=45.343 E(VDW )=1488.604 E(ELEC)=-25275.148 | | E(HARM)=17.932 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=29.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-22318.997 grad(E)=0.364 E(BOND)=581.578 E(ANGL)=212.577 | | E(DIHE)=579.743 E(IMPR)=45.496 E(VDW )=1488.253 E(ELEC)=-25276.210 | | E(HARM)=18.302 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=29.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-22319.017 grad(E)=0.412 E(BOND)=581.604 E(ANGL)=212.614 | | E(DIHE)=579.763 E(IMPR)=45.523 E(VDW )=1488.203 E(ELEC)=-25276.375 | | E(HARM)=18.364 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=29.158 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-22319.797 grad(E)=0.437 E(BOND)=582.387 E(ANGL)=211.302 | | E(DIHE)=579.909 E(IMPR)=45.785 E(VDW )=1488.057 E(ELEC)=-25277.250 | | E(HARM)=18.675 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=29.131 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-22319.835 grad(E)=0.353 E(BOND)=582.145 E(ANGL)=211.496 | | E(DIHE)=579.883 E(IMPR)=45.736 E(VDW )=1488.078 E(ELEC)=-25277.096 | | E(HARM)=18.615 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=29.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-22320.455 grad(E)=0.322 E(BOND)=583.127 E(ANGL)=210.487 | | E(DIHE)=579.938 E(IMPR)=45.909 E(VDW )=1487.771 E(ELEC)=-25277.822 | | E(HARM)=18.741 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=29.101 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5410 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5410 atoms have been selected out of 5410 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2129 atoms have been selected out of 5410 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56209 0.08723 -17.86468 velocity [A/ps] : 0.02697 -0.01885 0.00353 ang. mom. [amu A/ps] : 11667.02390 -84813.17452 81054.89838 kin. ener. [Kcal/mol] : 0.35397 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56209 0.08723 -17.86468 velocity [A/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)=-20716.847 E(kin)=1622.349 temperature=100.604 | | Etotal =-22339.196 grad(E)=0.372 E(BOND)=583.127 E(ANGL)=210.487 | | E(DIHE)=579.938 E(IMPR)=45.909 E(VDW )=1487.771 E(ELEC)=-25277.822 | | E(HARM)=0.000 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=29.101 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 727582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-18839.891 E(kin)=1330.941 temperature=82.534 | | Etotal =-20170.833 grad(E)=16.723 E(BOND)=1164.134 E(ANGL)=635.344 | | E(DIHE)=600.496 E(IMPR)=67.064 E(VDW )=1502.552 E(ELEC)=-24561.938 | | E(HARM)=382.706 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=33.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19620.242 E(kin)=1305.748 temperature=80.971 | | Etotal =-20925.990 grad(E)=13.174 E(BOND)=912.677 E(ANGL)=499.487 | | E(DIHE)=587.587 E(IMPR)=57.670 E(VDW )=1548.134 E(ELEC)=-24890.780 | | E(HARM)=321.294 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=32.776 | | 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)=599.579 E(kin)=164.508 temperature=10.201 | | Etotal =521.451 grad(E)=2.481 E(BOND)=101.699 E(ANGL)=96.056 | | E(DIHE)=5.804 E(IMPR)=6.458 E(VDW )=33.475 E(ELEC)=249.938 | | E(HARM)=134.154 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=2.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-19113.255 E(kin)=1654.412 temperature=102.592 | | Etotal =-20767.667 grad(E)=15.448 E(BOND)=906.468 E(ANGL)=608.813 | | E(DIHE)=615.829 E(IMPR)=66.303 E(VDW )=1541.025 E(ELEC)=-24877.624 | | E(HARM)=336.129 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=29.274 | | 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)=-18909.290 E(kin)=1669.855 temperature=103.550 | | Etotal =-20579.146 grad(E)=14.979 E(BOND)=983.708 E(ANGL)=583.263 | | E(DIHE)=608.913 E(IMPR)=69.995 E(VDW )=1501.462 E(ELEC)=-24737.027 | | E(HARM)=372.343 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=32.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.126 E(kin)=141.188 temperature=8.755 | | Etotal =199.729 grad(E)=1.752 E(BOND)=93.169 E(ANGL)=69.769 | | E(DIHE)=4.975 E(IMPR)=3.022 E(VDW )=23.304 E(ELEC)=110.221 | | E(HARM)=26.171 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=2.432 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19264.766 E(kin)=1487.802 temperature=92.261 | | Etotal =-20752.568 grad(E)=14.076 E(BOND)=948.193 E(ANGL)=541.375 | | E(DIHE)=598.250 E(IMPR)=63.832 E(VDW )=1524.798 E(ELEC)=-24813.904 | | E(HARM)=346.818 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=32.739 | | 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 100 steps ----------------------- | E(kin)+E(total)=561.105 E(kin)=237.996 temperature=14.758 | | Etotal =431.250 grad(E)=2.329 E(BOND)=103.793 E(ANGL)=93.818 | | E(DIHE)=11.955 E(IMPR)=7.962 E(VDW )=37.100 E(ELEC)=207.892 | | E(HARM)=99.963 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=2.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-19007.841 E(kin)=1640.492 temperature=101.729 | | Etotal =-20648.333 grad(E)=14.563 E(BOND)=982.965 E(ANGL)=546.593 | | E(DIHE)=614.511 E(IMPR)=61.624 E(VDW )=1547.643 E(ELEC)=-24805.779 | | E(HARM)=364.313 E(CDIH)=7.414 E(NCS )=0.000 E(NOE )=32.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19054.856 E(kin)=1595.393 temperature=98.933 | | Etotal =-20650.249 grad(E)=14.621 E(BOND)=980.066 E(ANGL)=563.429 | | E(DIHE)=615.566 E(IMPR)=62.278 E(VDW )=1567.668 E(ELEC)=-24841.486 | | E(HARM)=362.009 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=34.522 | | 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)=46.867 E(kin)=102.884 temperature=6.380 | | Etotal =105.633 grad(E)=1.389 E(BOND)=78.058 E(ANGL)=44.313 | | E(DIHE)=0.846 E(IMPR)=1.892 E(VDW )=14.239 E(ELEC)=25.986 | | E(HARM)=18.974 E(CDIH)=1.347 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19194.796 E(kin)=1523.665 temperature=94.485 | | Etotal =-20718.462 grad(E)=14.258 E(BOND)=958.817 E(ANGL)=548.726 | | E(DIHE)=604.022 E(IMPR)=63.314 E(VDW )=1539.088 E(ELEC)=-24823.098 | | E(HARM)=351.882 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=33.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=469.485 E(kin)=209.433 temperature=12.987 | | Etotal =360.597 grad(E)=2.080 E(BOND)=97.153 E(ANGL)=81.428 | | E(DIHE)=12.733 E(IMPR)=6.633 E(VDW )=37.331 E(ELEC)=170.900 | | E(HARM)=82.662 E(CDIH)=1.277 E(NCS )=0.000 E(NOE )=3.136 | | 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 727814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19092.945 E(kin)=1595.839 temperature=98.960 | | Etotal =-20688.784 grad(E)=14.405 E(BOND)=944.230 E(ANGL)=556.160 | | E(DIHE)=601.605 E(IMPR)=66.644 E(VDW )=1522.376 E(ELEC)=-24795.623 | | E(HARM)=375.846 E(CDIH)=7.894 E(NCS )=0.000 E(NOE )=32.083 | | 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)=-19066.863 E(kin)=1627.087 temperature=100.898 | | Etotal =-20693.950 grad(E)=14.581 E(BOND)=957.783 E(ANGL)=556.459 | | E(DIHE)=608.958 E(IMPR)=66.314 E(VDW )=1540.540 E(ELEC)=-24825.710 | | E(HARM)=361.634 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=34.232 | | 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)=19.960 E(kin)=69.985 temperature=4.340 | | Etotal =63.687 grad(E)=0.722 E(BOND)=63.193 E(ANGL)=22.604 | | E(DIHE)=3.532 E(IMPR)=2.072 E(VDW )=11.187 E(ELEC)=33.925 | | E(HARM)=13.784 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=3.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19162.813 E(kin)=1549.521 temperature=96.088 | | Etotal =-20712.334 grad(E)=14.339 E(BOND)=958.559 E(ANGL)=550.660 | | E(DIHE)=605.256 E(IMPR)=64.064 E(VDW )=1539.451 E(ELEC)=-24823.751 | | E(HARM)=354.320 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=33.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=410.464 E(kin)=190.070 temperature=11.787 | | Etotal =314.085 grad(E)=1.842 E(BOND)=89.875 E(ANGL)=71.497 | | E(DIHE)=11.371 E(IMPR)=5.980 E(VDW )=32.816 E(ELEC)=148.977 | | E(HARM)=72.042 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=3.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.55811 0.08726 -17.86164 velocity [A/ps] : 0.01299 0.01519 -0.00037 ang. mom. [amu A/ps] : 51327.24367 1893.86383 66660.12340 kin. ener. [Kcal/mol] : 0.12921 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: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2129 atoms have been selected out of 5410 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.55811 0.08726 -17.86164 velocity [A/ps] : -0.05754 0.03252 0.01816 ang. mom. [amu A/ps] :-248095.67121 -88071.38172 -94465.13414 kin. ener. [Kcal/mol] : 1.51838 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.55811 0.08726 -17.86164 velocity [A/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)=-17849.549 E(kin)=3215.081 temperature=199.372 | | Etotal =-21064.630 grad(E)=14.042 E(BOND)=944.230 E(ANGL)=556.160 | | E(DIHE)=601.605 E(IMPR)=66.644 E(VDW )=1522.376 E(ELEC)=-24795.623 | | E(HARM)=0.000 E(CDIH)=7.894 E(NCS )=0.000 E(NOE )=32.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-15479.824 E(kin)=3025.594 temperature=187.621 | | Etotal =-18505.418 grad(E)=22.475 E(BOND)=1631.363 E(ANGL)=1003.551 | | E(DIHE)=622.956 E(IMPR)=89.096 E(VDW )=1515.163 E(ELEC)=-24140.227 | | E(HARM)=721.411 E(CDIH)=6.827 E(NCS )=0.000 E(NOE )=44.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16431.291 E(kin)=2835.430 temperature=175.829 | | Etotal =-19266.721 grad(E)=20.205 E(BOND)=1372.676 E(ANGL)=871.056 | | E(DIHE)=611.449 E(IMPR)=77.465 E(VDW )=1571.969 E(ELEC)=-24445.277 | | E(HARM)=626.395 E(CDIH)=7.533 E(NCS )=0.000 E(NOE )=40.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=776.246 E(kin)=209.372 temperature=12.983 | | Etotal =657.000 grad(E)=1.808 E(BOND)=122.345 E(ANGL)=108.887 | | E(DIHE)=5.598 E(IMPR)=6.207 E(VDW )=45.841 E(ELEC)=264.886 | | E(HARM)=246.180 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=3.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-15708.090 E(kin)=3255.786 temperature=201.896 | | Etotal =-18963.876 grad(E)=22.262 E(BOND)=1442.970 E(ANGL)=989.663 | | E(DIHE)=623.615 E(IMPR)=79.176 E(VDW )=1601.349 E(ELEC)=-24429.618 | | E(HARM)=685.298 E(CDIH)=9.322 E(NCS )=0.000 E(NOE )=34.349 | | 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)=-15537.276 E(kin)=3270.847 temperature=202.830 | | Etotal =-18808.123 grad(E)=21.788 E(BOND)=1497.594 E(ANGL)=967.378 | | E(DIHE)=625.929 E(IMPR)=86.294 E(VDW )=1568.607 E(ELEC)=-24315.922 | | E(HARM)=717.107 E(CDIH)=9.389 E(NCS )=0.000 E(NOE )=35.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.581 E(kin)=109.231 temperature=6.774 | | Etotal =159.987 grad(E)=1.061 E(BOND)=90.857 E(ANGL)=65.114 | | E(DIHE)=2.019 E(IMPR)=3.071 E(VDW )=31.523 E(ELEC)=125.069 | | E(HARM)=21.577 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=3.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15984.283 E(kin)=3053.139 temperature=189.330 | | Etotal =-19037.422 grad(E)=20.997 E(BOND)=1435.135 E(ANGL)=919.217 | | E(DIHE)=618.689 E(IMPR)=81.879 E(VDW )=1570.288 E(ELEC)=-24380.600 | | E(HARM)=671.751 E(CDIH)=8.461 E(NCS )=0.000 E(NOE )=37.758 | | 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 100 steps ----------------------- | E(kin)+E(total)=711.733 E(kin)=274.374 temperature=17.014 | | Etotal =530.283 grad(E)=1.681 E(BOND)=124.550 E(ANGL)=101.822 | | E(DIHE)=8.374 E(IMPR)=6.593 E(VDW )=39.375 E(ELEC)=216.995 | | E(HARM)=180.533 E(CDIH)=2.323 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 | ------------------------------------------------------------------------------- NBONDS: found 727085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-15621.317 E(kin)=3175.365 temperature=196.909 | | Etotal =-18796.682 grad(E)=21.810 E(BOND)=1461.668 E(ANGL)=972.510 | | E(DIHE)=614.220 E(IMPR)=80.827 E(VDW )=1538.384 E(ELEC)=-24218.527 | | E(HARM)=706.261 E(CDIH)=8.359 E(NCS )=0.000 E(NOE )=39.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15697.583 E(kin)=3207.605 temperature=198.908 | | Etotal =-18905.188 grad(E)=21.510 E(BOND)=1469.038 E(ANGL)=958.136 | | E(DIHE)=618.833 E(IMPR)=77.476 E(VDW )=1539.527 E(ELEC)=-24321.654 | | E(HARM)=704.411 E(CDIH)=9.154 E(NCS )=0.000 E(NOE )=39.891 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.541 E(kin)=85.603 temperature=5.308 | | Etotal =98.466 grad(E)=0.966 E(BOND)=86.511 E(ANGL)=54.836 | | E(DIHE)=2.341 E(IMPR)=2.033 E(VDW )=20.769 E(ELEC)=67.396 | | E(HARM)=10.315 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=3.388 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15888.717 E(kin)=3104.627 temperature=192.522 | | Etotal =-18993.344 grad(E)=21.168 E(BOND)=1446.436 E(ANGL)=932.190 | | E(DIHE)=618.737 E(IMPR)=80.411 E(VDW )=1560.034 E(ELEC)=-24360.951 | | E(HARM)=682.638 E(CDIH)=8.692 E(NCS )=0.000 E(NOE )=38.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=597.095 E(kin)=240.691 temperature=14.926 | | Etotal =441.117 grad(E)=1.501 E(BOND)=114.420 E(ANGL)=90.833 | | E(DIHE)=6.970 E(IMPR)=5.887 E(VDW )=37.251 E(ELEC)=183.514 | | E(HARM)=148.326 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=4.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15796.699 E(kin)=3433.097 temperature=212.891 | | Etotal =-19229.796 grad(E)=19.930 E(BOND)=1307.142 E(ANGL)=883.334 | | E(DIHE)=607.626 E(IMPR)=79.420 E(VDW )=1596.875 E(ELEC)=-24409.388 | | E(HARM)=652.436 E(CDIH)=10.419 E(NCS )=0.000 E(NOE )=42.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15652.797 E(kin)=3261.116 temperature=202.227 | | Etotal =-18913.912 grad(E)=21.533 E(BOND)=1462.928 E(ANGL)=970.051 | | E(DIHE)=608.787 E(IMPR)=85.004 E(VDW )=1590.361 E(ELEC)=-24382.150 | | E(HARM)=701.301 E(CDIH)=11.155 E(NCS )=0.000 E(NOE )=38.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.657 E(kin)=74.951 temperature=4.648 | | Etotal =110.721 grad(E)=0.802 E(BOND)=86.481 E(ANGL)=45.579 | | E(DIHE)=1.894 E(IMPR)=2.477 E(VDW )=30.651 E(ELEC)=110.122 | | E(HARM)=16.969 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=4.931 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15829.737 E(kin)=3143.749 temperature=194.948 | | Etotal =-18973.486 grad(E)=21.259 E(BOND)=1450.559 E(ANGL)=941.655 | | E(DIHE)=616.250 E(IMPR)=81.560 E(VDW )=1567.616 E(ELEC)=-24366.251 | | E(HARM)=687.303 E(CDIH)=9.308 E(NCS )=0.000 E(NOE )=38.514 | | 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 200 steps ----------------------- | E(kin)+E(total)=527.802 E(kin)=222.363 temperature=13.789 | | Etotal =387.539 grad(E)=1.369 E(BOND)=108.350 E(ANGL)=83.523 | | E(DIHE)=7.477 E(IMPR)=5.611 E(VDW )=38.053 E(ELEC)=168.446 | | E(HARM)=128.987 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=4.403 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.55966 0.08679 -17.86315 velocity [A/ps] : 0.00832 -0.02594 -0.02477 ang. mom. [amu A/ps] : 72715.80123 38847.60152 1044.37585 kin. ener. [Kcal/mol] : 0.43821 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: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2129 atoms have been selected out of 5410 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.55966 0.08679 -17.86315 velocity [A/ps] : -0.01713 -0.04099 -0.02424 ang. mom. [amu A/ps] :-127593.80919-120148.96934 33034.24763 kin. ener. [Kcal/mol] : 0.82794 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.55966 0.08679 -17.86315 velocity [A/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)=-15025.187 E(kin)=4857.044 temperature=301.192 | | Etotal =-19882.231 grad(E)=19.469 E(BOND)=1307.142 E(ANGL)=883.334 | | E(DIHE)=607.626 E(IMPR)=79.420 E(VDW )=1596.875 E(ELEC)=-24409.388 | | E(HARM)=0.000 E(CDIH)=10.419 E(NCS )=0.000 E(NOE )=42.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12034.972 E(kin)=4617.777 temperature=286.355 | | Etotal =-16652.749 grad(E)=27.837 E(BOND)=2103.359 E(ANGL)=1383.628 | | E(DIHE)=629.109 E(IMPR)=95.418 E(VDW )=1484.981 E(ELEC)=-23565.084 | | E(HARM)=1164.573 E(CDIH)=16.942 E(NCS )=0.000 E(NOE )=34.326 | | 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)=-13285.599 E(kin)=4346.262 temperature=269.518 | | Etotal =-17631.861 grad(E)=25.381 E(BOND)=1821.175 E(ANGL)=1220.000 | | E(DIHE)=615.644 E(IMPR)=90.511 E(VDW )=1571.659 E(ELEC)=-23952.349 | | E(HARM)=946.298 E(CDIH)=11.162 E(NCS )=0.000 E(NOE )=44.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=990.965 E(kin)=249.115 temperature=15.448 | | Etotal =864.994 grad(E)=1.789 E(BOND)=152.012 E(ANGL)=134.677 | | E(DIHE)=6.037 E(IMPR)=6.355 E(VDW )=82.893 E(ELEC)=342.815 | | E(HARM)=380.530 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=6.715 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 726360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12309.050 E(kin)=4833.992 temperature=299.763 | | Etotal =-17143.042 grad(E)=27.521 E(BOND)=2009.310 E(ANGL)=1381.890 | | E(DIHE)=642.590 E(IMPR)=102.124 E(VDW )=1646.993 E(ELEC)=-23994.869 | | E(HARM)=1016.441 E(CDIH)=13.965 E(NCS )=0.000 E(NOE )=38.514 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12070.487 E(kin)=4889.291 temperature=303.192 | | Etotal =-16959.778 grad(E)=27.129 E(BOND)=1986.038 E(ANGL)=1352.475 | | E(DIHE)=638.361 E(IMPR)=96.158 E(VDW )=1553.568 E(ELEC)=-23718.624 | | E(HARM)=1076.496 E(CDIH)=12.938 E(NCS )=0.000 E(NOE )=42.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.358 E(kin)=127.109 temperature=7.882 | | Etotal =198.327 grad(E)=0.993 E(BOND)=107.438 E(ANGL)=66.973 | | E(DIHE)=3.620 E(IMPR)=2.798 E(VDW )=38.661 E(ELEC)=131.435 | | E(HARM)=42.635 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=3.565 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12678.043 E(kin)=4617.776 temperature=286.355 | | Etotal =-17295.819 grad(E)=26.255 E(BOND)=1903.606 E(ANGL)=1286.237 | | E(DIHE)=627.003 E(IMPR)=93.335 E(VDW )=1562.614 E(ELEC)=-23835.487 | | E(HARM)=1011.397 E(CDIH)=12.050 E(NCS )=0.000 E(NOE )=43.425 | | 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 100 steps ----------------------- | E(kin)+E(total)=931.794 E(kin)=335.898 temperature=20.830 | | Etotal =711.827 grad(E)=1.690 E(BOND)=155.307 E(ANGL)=125.296 | | E(DIHE)=12.401 E(IMPR)=5.664 E(VDW )=65.305 E(ELEC)=284.703 | | E(HARM)=278.475 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=5.411 | | 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 727053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12196.613 E(kin)=4772.764 temperature=295.966 | | Etotal =-16969.376 grad(E)=27.002 E(BOND)=2003.855 E(ANGL)=1376.411 | | E(DIHE)=644.924 E(IMPR)=104.722 E(VDW )=1625.229 E(ELEC)=-23877.767 | | E(HARM)=1095.772 E(CDIH)=9.475 E(NCS )=0.000 E(NOE )=48.003 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12272.764 E(kin)=4816.749 temperature=298.694 | | Etotal =-17089.513 grad(E)=26.823 E(BOND)=1968.081 E(ANGL)=1341.333 | | E(DIHE)=641.471 E(IMPR)=96.777 E(VDW )=1668.311 E(ELEC)=-23921.979 | | E(HARM)=1064.074 E(CDIH)=12.131 E(NCS )=0.000 E(NOE )=40.288 | | 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)=61.658 E(kin)=98.014 temperature=6.078 | | Etotal =116.772 grad(E)=0.833 E(BOND)=107.112 E(ANGL)=57.201 | | E(DIHE)=2.467 E(IMPR)=3.793 E(VDW )=21.168 E(ELEC)=83.096 | | E(HARM)=38.451 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=4.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12542.950 E(kin)=4684.101 temperature=290.468 | | Etotal =-17227.051 grad(E)=26.444 E(BOND)=1925.098 E(ANGL)=1304.603 | | E(DIHE)=631.825 E(IMPR)=94.482 E(VDW )=1597.846 E(ELEC)=-23864.317 | | E(HARM)=1028.956 E(CDIH)=12.077 E(NCS )=0.000 E(NOE )=42.380 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=785.235 E(kin)=295.328 temperature=18.314 | | Etotal =593.129 grad(E)=1.486 E(BOND)=144.320 E(ANGL)=110.595 | | E(DIHE)=12.291 E(IMPR)=5.368 E(VDW )=73.994 E(ELEC)=240.834 | | E(HARM)=229.801 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=5.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12345.923 E(kin)=5069.614 temperature=314.374 | | Etotal =-17415.537 grad(E)=25.642 E(BOND)=1783.846 E(ANGL)=1278.664 | | E(DIHE)=631.567 E(IMPR)=96.443 E(VDW )=1597.637 E(ELEC)=-23872.948 | | E(HARM)=1009.925 E(CDIH)=8.472 E(NCS )=0.000 E(NOE )=50.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12243.042 E(kin)=4870.125 temperature=302.004 | | Etotal =-17113.167 grad(E)=26.800 E(BOND)=1950.573 E(ANGL)=1352.552 | | E(DIHE)=637.664 E(IMPR)=98.444 E(VDW )=1621.899 E(ELEC)=-23892.849 | | E(HARM)=1064.805 E(CDIH)=10.463 E(NCS )=0.000 E(NOE )=43.282 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.070 E(kin)=78.454 temperature=4.865 | | Etotal =99.839 grad(E)=0.632 E(BOND)=100.689 E(ANGL)=41.822 | | E(DIHE)=4.453 E(IMPR)=4.372 E(VDW )=25.418 E(ELEC)=64.723 | | E(HARM)=16.033 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=6.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12467.973 E(kin)=4730.607 temperature=293.352 | | Etotal =-17198.580 grad(E)=26.533 E(BOND)=1931.467 E(ANGL)=1316.590 | | E(DIHE)=633.285 E(IMPR)=95.473 E(VDW )=1603.859 E(ELEC)=-23871.450 | | E(HARM)=1037.918 E(CDIH)=11.674 E(NCS )=0.000 E(NOE )=42.605 | | 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 200 steps ----------------------- | E(kin)+E(total)=692.722 E(kin)=271.000 temperature=16.805 | | Etotal =518.435 grad(E)=1.334 E(BOND)=135.194 E(ANGL)=100.209 | | E(DIHE)=11.165 E(IMPR)=5.416 E(VDW )=66.154 E(ELEC)=211.426 | | E(HARM)=199.779 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=5.640 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.55820 0.08327 -17.86152 velocity [A/ps] : 0.02940 0.02969 -0.00331 ang. mom. [amu A/ps] : -10287.13574 -56562.48292 137863.20306 kin. ener. [Kcal/mol] : 0.56783 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: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2129 atoms have been selected out of 5410 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.55820 0.08327 -17.86152 velocity [A/ps] : -0.02279 -0.02867 -0.03495 ang. mom. [amu A/ps] : 56741.45926 72506.09639-128025.22179 kin. ener. [Kcal/mol] : 0.82841 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.55820 0.08327 -17.86152 velocity [A/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)=-11993.118 E(kin)=6432.344 temperature=398.879 | | Etotal =-18425.462 grad(E)=25.152 E(BOND)=1783.846 E(ANGL)=1278.664 | | E(DIHE)=631.567 E(IMPR)=96.443 E(VDW )=1597.637 E(ELEC)=-23872.948 | | E(HARM)=0.000 E(CDIH)=8.472 E(NCS )=0.000 E(NOE )=50.857 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 726278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8537.603 E(kin)=6248.871 temperature=387.502 | | Etotal =-14786.474 grad(E)=31.823 E(BOND)=2644.872 E(ANGL)=1737.397 | | E(DIHE)=651.304 E(IMPR)=115.069 E(VDW )=1465.286 E(ELEC)=-23008.888 | | E(HARM)=1537.389 E(CDIH)=18.366 E(NCS )=0.000 E(NOE )=52.732 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10023.174 E(kin)=5880.162 temperature=364.637 | | Etotal =-15903.336 grad(E)=29.907 E(BOND)=2314.654 E(ANGL)=1600.811 | | E(DIHE)=640.034 E(IMPR)=105.361 E(VDW )=1561.493 E(ELEC)=-23421.770 | | E(HARM)=1233.576 E(CDIH)=14.591 E(NCS )=0.000 E(NOE )=47.912 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1149.770 E(kin)=264.031 temperature=16.373 | | Etotal =1022.474 grad(E)=1.657 E(BOND)=181.323 E(ANGL)=148.881 | | E(DIHE)=5.440 E(IMPR)=6.692 E(VDW )=130.339 E(ELEC)=375.909 | | E(HARM)=509.877 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=5.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8897.744 E(kin)=6460.396 temperature=400.618 | | Etotal =-15358.140 grad(E)=31.791 E(BOND)=2570.087 E(ANGL)=1747.078 | | E(DIHE)=641.852 E(IMPR)=117.078 E(VDW )=1703.792 E(ELEC)=-23538.497 | | E(HARM)=1342.273 E(CDIH)=11.265 E(NCS )=0.000 E(NOE )=46.933 | | 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)=-8644.792 E(kin)=6517.360 temperature=404.151 | | Etotal =-15162.151 grad(E)=31.673 E(BOND)=2517.417 E(ANGL)=1738.303 | | E(DIHE)=648.050 E(IMPR)=110.021 E(VDW )=1579.670 E(ELEC)=-23204.915 | | E(HARM)=1385.112 E(CDIH)=15.427 E(NCS )=0.000 E(NOE )=48.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.708 E(kin)=109.982 temperature=6.820 | | Etotal =201.719 grad(E)=0.702 E(BOND)=109.272 E(ANGL)=52.909 | | E(DIHE)=3.439 E(IMPR)=3.300 E(VDW )=65.168 E(ELEC)=173.811 | | E(HARM)=56.649 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=5.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9333.983 E(kin)=6198.761 temperature=384.394 | | Etotal =-15532.744 grad(E)=30.790 E(BOND)=2416.036 E(ANGL)=1669.557 | | E(DIHE)=644.042 E(IMPR)=107.691 E(VDW )=1570.582 E(ELEC)=-23313.343 | | E(HARM)=1309.344 E(CDIH)=15.009 E(NCS )=0.000 E(NOE )=48.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1071.204 E(kin)=377.371 temperature=23.401 | | Etotal =824.870 grad(E)=1.549 E(BOND)=180.796 E(ANGL)=131.181 | | E(DIHE)=6.064 E(IMPR)=5.768 E(VDW )=103.442 E(ELEC)=312.275 | | E(HARM)=370.584 E(CDIH)=4.083 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 725875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8727.442 E(kin)=6406.477 temperature=397.275 | | Etotal =-15133.918 grad(E)=31.685 E(BOND)=2439.247 E(ANGL)=1770.961 | | E(DIHE)=645.994 E(IMPR)=107.268 E(VDW )=1633.427 E(ELEC)=-23195.061 | | E(HARM)=1408.503 E(CDIH)=11.754 E(NCS )=0.000 E(NOE )=43.988 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8840.136 E(kin)=6419.866 temperature=398.105 | | Etotal =-15260.003 grad(E)=31.345 E(BOND)=2484.101 E(ANGL)=1707.654 | | E(DIHE)=644.818 E(IMPR)=102.093 E(VDW )=1645.078 E(ELEC)=-23293.646 | | E(HARM)=1392.625 E(CDIH)=12.768 E(NCS )=0.000 E(NOE )=44.506 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.743 E(kin)=90.245 temperature=5.596 | | Etotal =126.832 grad(E)=0.642 E(BOND)=113.794 E(ANGL)=59.338 | | E(DIHE)=2.389 E(IMPR)=5.087 E(VDW )=26.652 E(ELEC)=99.975 | | E(HARM)=34.797 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=4.257 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9169.367 E(kin)=6272.463 temperature=388.964 | | Etotal =-15441.830 grad(E)=30.975 E(BOND)=2438.724 E(ANGL)=1682.256 | | E(DIHE)=644.301 E(IMPR)=105.825 E(VDW )=1595.414 E(ELEC)=-23306.777 | | E(HARM)=1337.104 E(CDIH)=14.262 E(NCS )=0.000 E(NOE )=47.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=906.408 E(kin)=329.421 temperature=20.428 | | Etotal =689.565 grad(E)=1.343 E(BOND)=164.734 E(ANGL)=113.879 | | E(DIHE)=5.153 E(IMPR)=6.145 E(VDW )=92.755 E(ELEC)=261.588 | | E(HARM)=305.778 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=5.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8894.844 E(kin)=6741.759 temperature=418.066 | | Etotal =-15636.603 grad(E)=29.445 E(BOND)=2276.171 E(ANGL)=1623.905 | | E(DIHE)=638.712 E(IMPR)=112.523 E(VDW )=1570.976 E(ELEC)=-23224.867 | | E(HARM)=1295.039 E(CDIH)=11.234 E(NCS )=0.000 E(NOE )=59.704 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8786.148 E(kin)=6484.689 temperature=402.125 | | Etotal =-15270.838 grad(E)=31.301 E(BOND)=2472.730 E(ANGL)=1720.077 | | E(DIHE)=640.191 E(IMPR)=110.178 E(VDW )=1580.695 E(ELEC)=-23242.288 | | E(HARM)=1380.266 E(CDIH)=15.114 E(NCS )=0.000 E(NOE )=52.198 | | 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)=51.645 E(kin)=98.166 temperature=6.087 | | Etotal =118.602 grad(E)=0.830 E(BOND)=100.524 E(ANGL)=56.162 | | E(DIHE)=3.916 E(IMPR)=5.327 E(VDW )=15.453 E(ELEC)=68.291 | | E(HARM)=40.853 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=7.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9073.563 E(kin)=6325.519 temperature=392.255 | | Etotal =-15399.082 grad(E)=31.057 E(BOND)=2447.226 E(ANGL)=1691.711 | | E(DIHE)=643.273 E(IMPR)=106.913 E(VDW )=1591.734 E(ELEC)=-23290.655 | | E(HARM)=1347.895 E(CDIH)=14.475 E(NCS )=0.000 E(NOE )=48.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=802.735 E(kin)=303.715 temperature=18.834 | | Etotal =604.668 grad(E)=1.243 E(BOND)=151.974 E(ANGL)=103.842 | | E(DIHE)=5.188 E(IMPR)=6.243 E(VDW )=80.950 E(ELEC)=230.796 | | E(HARM)=266.255 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=6.184 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56266 0.08501 -17.86586 velocity [A/ps] : -0.00534 0.03432 0.01022 ang. mom. [amu A/ps] :-181117.83898-218254.35434-170405.29685 kin. ener. [Kcal/mol] : 0.42384 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: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2129 atoms have been selected out of 5410 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56266 0.08501 -17.86586 velocity [A/ps] : -0.05019 0.07202 -0.06214 ang. mom. [amu A/ps] : -61466.79809 242343.95793 71160.43459 kin. ener. [Kcal/mol] : 3.73909 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56266 0.08501 -17.86586 velocity [A/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)=-8790.079 E(kin)=8141.563 temperature=504.870 | | Etotal =-16931.642 grad(E)=28.875 E(BOND)=2276.171 E(ANGL)=1623.905 | | E(DIHE)=638.712 E(IMPR)=112.523 E(VDW )=1570.976 E(ELEC)=-23224.867 | | E(HARM)=0.000 E(CDIH)=11.234 E(NCS )=0.000 E(NOE )=59.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5022.427 E(kin)=7848.096 temperature=486.672 | | Etotal =-12870.523 grad(E)=35.878 E(BOND)=3077.182 E(ANGL)=2208.500 | | E(DIHE)=653.182 E(IMPR)=140.755 E(VDW )=1418.290 E(ELEC)=-22343.002 | | E(HARM)=1903.300 E(CDIH)=20.285 E(NCS )=0.000 E(NOE )=50.987 | | 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)=-6647.389 E(kin)=7441.121 temperature=461.435 | | Etotal =-14088.510 grad(E)=33.710 E(BOND)=2789.338 E(ANGL)=2018.470 | | E(DIHE)=647.087 E(IMPR)=117.624 E(VDW )=1557.868 E(ELEC)=-22795.929 | | E(HARM)=1503.427 E(CDIH)=16.559 E(NCS )=0.000 E(NOE )=57.046 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1270.712 E(kin)=303.197 temperature=18.802 | | Etotal =1135.466 grad(E)=1.649 E(BOND)=186.095 E(ANGL)=148.605 | | E(DIHE)=6.778 E(IMPR)=8.716 E(VDW )=124.728 E(ELEC)=350.866 | | E(HARM)=638.954 E(CDIH)=3.553 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 | ------------------------------------------------------------------------------- NBONDS: found 725117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5255.513 E(kin)=8112.097 temperature=503.043 | | Etotal =-13367.610 grad(E)=35.907 E(BOND)=3089.166 E(ANGL)=2202.801 | | E(DIHE)=666.161 E(IMPR)=130.528 E(VDW )=1624.468 E(ELEC)=-22808.327 | | E(HARM)=1659.740 E(CDIH)=11.278 E(NCS )=0.000 E(NOE )=56.574 | | 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)=-5054.596 E(kin)=8109.528 temperature=502.884 | | Etotal =-13164.125 grad(E)=35.515 E(BOND)=3035.538 E(ANGL)=2171.396 | | E(DIHE)=668.503 E(IMPR)=131.354 E(VDW )=1480.918 E(ELEC)=-22476.107 | | E(HARM)=1760.282 E(CDIH)=17.889 E(NCS )=0.000 E(NOE )=46.103 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.465 E(kin)=127.017 temperature=7.877 | | Etotal =180.936 grad(E)=0.779 E(BOND)=122.913 E(ANGL)=77.837 | | E(DIHE)=8.619 E(IMPR)=5.732 E(VDW )=58.183 E(ELEC)=130.642 | | E(HARM)=78.213 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=5.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5850.993 E(kin)=7775.325 temperature=482.159 | | Etotal =-13626.317 grad(E)=34.613 E(BOND)=2912.438 E(ANGL)=2094.933 | | E(DIHE)=657.795 E(IMPR)=124.489 E(VDW )=1519.393 E(ELEC)=-22636.018 | | E(HARM)=1631.855 E(CDIH)=17.224 E(NCS )=0.000 E(NOE )=51.574 | | 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)=1203.025 E(kin)=407.091 temperature=25.244 | | Etotal =935.218 grad(E)=1.574 E(BOND)=200.057 E(ANGL)=141.130 | | E(DIHE)=13.220 E(IMPR)=10.077 E(VDW )=104.650 E(ELEC)=309.288 | | E(HARM)=472.952 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=8.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5212.064 E(kin)=7987.363 temperature=495.308 | | Etotal =-13199.427 grad(E)=35.369 E(BOND)=3070.919 E(ANGL)=2204.982 | | E(DIHE)=656.113 E(IMPR)=113.714 E(VDW )=1565.912 E(ELEC)=-22570.583 | | E(HARM)=1687.869 E(CDIH)=10.168 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5297.973 E(kin)=8050.992 temperature=499.254 | | Etotal =-13348.964 grad(E)=35.218 E(BOND)=2988.279 E(ANGL)=2143.607 | | E(DIHE)=661.575 E(IMPR)=116.692 E(VDW )=1552.377 E(ELEC)=-22612.341 | | E(HARM)=1724.335 E(CDIH)=17.275 E(NCS )=0.000 E(NOE )=59.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.572 E(kin)=107.605 temperature=6.673 | | Etotal =118.933 grad(E)=0.695 E(BOND)=107.654 E(ANGL)=71.850 | | E(DIHE)=3.378 E(IMPR)=5.652 E(VDW )=56.506 E(ELEC)=102.632 | | E(HARM)=29.532 E(CDIH)=4.194 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5666.653 E(kin)=7867.214 temperature=487.857 | | Etotal =-13533.866 grad(E)=34.814 E(BOND)=2937.718 E(ANGL)=2111.158 | | E(DIHE)=659.055 E(IMPR)=121.890 E(VDW )=1530.388 E(ELEC)=-22628.126 | | E(HARM)=1662.681 E(CDIH)=17.241 E(NCS )=0.000 E(NOE )=54.129 | | 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 150 steps ----------------------- | E(kin)+E(total)=1016.569 E(kin)=362.255 temperature=22.464 | | Etotal =777.751 grad(E)=1.376 E(BOND)=178.391 E(ANGL)=124.602 | | E(DIHE)=11.113 E(IMPR)=9.584 E(VDW )=92.774 E(ELEC)=259.631 | | E(HARM)=388.990 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=7.946 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 726269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5279.093 E(kin)=8246.133 temperature=511.355 | | Etotal =-13525.226 grad(E)=34.177 E(BOND)=2813.871 E(ANGL)=2101.924 | | E(DIHE)=664.453 E(IMPR)=130.865 E(VDW )=1535.173 E(ELEC)=-22513.803 | | E(HARM)=1673.310 E(CDIH)=7.251 E(NCS )=0.000 E(NOE )=61.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5277.637 E(kin)=8079.751 temperature=501.037 | | Etotal =-13357.388 grad(E)=35.187 E(BOND)=2978.105 E(ANGL)=2178.212 | | E(DIHE)=661.469 E(IMPR)=128.110 E(VDW )=1577.515 E(ELEC)=-22616.706 | | E(HARM)=1663.189 E(CDIH)=18.628 E(NCS )=0.000 E(NOE )=54.089 | | 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)=46.526 E(kin)=103.283 temperature=6.405 | | Etotal =104.177 grad(E)=0.637 E(BOND)=113.493 E(ANGL)=61.395 | | E(DIHE)=2.984 E(IMPR)=5.109 E(VDW )=27.837 E(ELEC)=90.559 | | E(HARM)=19.198 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=6.277 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5569.399 E(kin)=7920.348 temperature=491.152 | | Etotal =-13489.747 grad(E)=34.908 E(BOND)=2947.815 E(ANGL)=2127.921 | | E(DIHE)=659.659 E(IMPR)=123.445 E(VDW )=1542.169 E(ELEC)=-22625.271 | | E(HARM)=1662.808 E(CDIH)=17.588 E(NCS )=0.000 E(NOE )=54.119 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=896.647 E(kin)=330.996 temperature=20.526 | | Etotal =679.872 grad(E)=1.244 E(BOND)=165.510 E(ANGL)=115.886 | | E(DIHE)=9.795 E(IMPR)=9.092 E(VDW )=84.056 E(ELEC)=229.414 | | E(HARM)=337.012 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=7.563 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/ps] : -0.00447 -0.00240 0.05169 ang. mom. [amu A/ps] : 120805.26823 49084.87774 183789.76985 kin. ener. [Kcal/mol] : 0.87197 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: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5410 SELRPN: 0 atoms have been selected out of 5410 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/ps] : 0.05819 -0.04899 0.06512 ang. mom. [amu A/ps] : 223987.24346 235197.54236 -83745.51537 kin. ener. [Kcal/mol] : 3.24088 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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 14498 exclusions, 5050 interactions(1-4) and 9448 GB exclusions NBONDS: found 725450 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)=-5872.769 E(kin)=7996.859 temperature=495.897 | | Etotal =-13869.629 grad(E)=33.677 E(BOND)=2813.871 E(ANGL)=2101.924 | | E(DIHE)=1993.360 E(IMPR)=130.865 E(VDW )=1535.173 E(ELEC)=-22513.803 | | E(HARM)=0.000 E(CDIH)=7.251 E(NCS )=0.000 E(NOE )=61.731 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 725460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4740.514 E(kin)=7916.409 temperature=490.908 | | Etotal =-12656.923 grad(E)=34.503 E(BOND)=2831.173 E(ANGL)=2373.213 | | E(DIHE)=1867.868 E(IMPR)=142.912 E(VDW )=1208.091 E(ELEC)=-21160.225 | | E(HARM)=0.000 E(CDIH)=18.254 E(NCS )=0.000 E(NOE )=61.792 | | 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)=-5336.055 E(kin)=7918.914 temperature=491.063 | | Etotal =-13254.969 grad(E)=34.120 E(BOND)=2879.758 E(ANGL)=2241.218 | | E(DIHE)=1885.484 E(IMPR)=140.159 E(VDW )=1484.913 E(ELEC)=-21973.133 | | E(HARM)=0.000 E(CDIH)=21.080 E(NCS )=0.000 E(NOE )=65.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=350.000 E(kin)=89.194 temperature=5.531 | | Etotal =373.032 grad(E)=0.447 E(BOND)=100.489 E(ANGL)=67.485 | | E(DIHE)=31.103 E(IMPR)=2.696 E(VDW )=142.738 E(ELEC)=441.073 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=7.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4031.266 E(kin)=8036.136 temperature=498.332 | | Etotal =-12067.402 grad(E)=35.889 E(BOND)=2897.647 E(ANGL)=2495.461 | | E(DIHE)=1845.419 E(IMPR)=153.761 E(VDW )=638.150 E(ELEC)=-20194.639 | | E(HARM)=0.000 E(CDIH)=19.103 E(NCS )=0.000 E(NOE )=77.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4329.151 E(kin)=7983.647 temperature=495.077 | | Etotal =-12312.798 grad(E)=35.103 E(BOND)=2963.711 E(ANGL)=2399.888 | | E(DIHE)=1845.416 E(IMPR)=148.696 E(VDW )=874.300 E(ELEC)=-20632.740 | | E(HARM)=0.000 E(CDIH)=19.651 E(NCS )=0.000 E(NOE )=68.281 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=191.525 E(kin)=82.939 temperature=5.143 | | Etotal =188.680 grad(E)=0.475 E(BOND)=92.119 E(ANGL)=56.337 | | E(DIHE)=8.580 E(IMPR)=6.076 E(VDW )=173.081 E(ELEC)=314.185 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=10.890 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4832.603 E(kin)=7951.280 temperature=493.070 | | Etotal =-12783.884 grad(E)=34.611 E(BOND)=2921.734 E(ANGL)=2320.553 | | E(DIHE)=1865.450 E(IMPR)=144.428 E(VDW )=1179.606 E(ELEC)=-21302.936 | | E(HARM)=0.000 E(CDIH)=20.366 E(NCS )=0.000 E(NOE )=66.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=577.109 E(kin)=92.005 temperature=5.705 | | Etotal =556.146 grad(E)=0.674 E(BOND)=105.138 E(ANGL)=100.787 | | E(DIHE)=30.362 E(IMPR)=6.349 E(VDW )=344.061 E(ELEC)=771.876 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=9.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3707.851 E(kin)=8066.678 temperature=500.226 | | Etotal =-11774.529 grad(E)=36.165 E(BOND)=2866.885 E(ANGL)=2570.478 | | E(DIHE)=1855.799 E(IMPR)=176.875 E(VDW )=385.456 E(ELEC)=-19722.824 | | E(HARM)=0.000 E(CDIH)=23.990 E(NCS )=0.000 E(NOE )=68.811 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3856.268 E(kin)=8026.126 temperature=497.712 | | Etotal =-11882.394 grad(E)=35.511 E(BOND)=3001.225 E(ANGL)=2508.233 | | E(DIHE)=1854.066 E(IMPR)=173.040 E(VDW )=499.943 E(ELEC)=-20006.901 | | E(HARM)=0.000 E(CDIH)=20.850 E(NCS )=0.000 E(NOE )=67.151 | | 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)=89.453 E(kin)=92.423 temperature=5.731 | | Etotal =118.417 grad(E)=0.596 E(BOND)=100.301 E(ANGL)=56.785 | | E(DIHE)=6.456 E(IMPR)=6.905 E(VDW )=99.467 E(ELEC)=168.477 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=6.261 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4507.158 E(kin)=7976.229 temperature=494.617 | | Etotal =-12483.387 grad(E)=34.911 E(BOND)=2948.231 E(ANGL)=2383.113 | | E(DIHE)=1861.655 E(IMPR)=153.965 E(VDW )=953.052 E(ELEC)=-20870.925 | | E(HARM)=0.000 E(CDIH)=20.527 E(NCS )=0.000 E(NOE )=66.995 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=660.706 E(kin)=98.668 temperature=6.119 | | Etotal =625.675 grad(E)=0.776 E(BOND)=110.122 E(ANGL)=125.197 | | E(DIHE)=25.637 E(IMPR)=14.990 E(VDW )=429.965 E(ELEC)=883.133 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=8.628 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 708145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3467.480 E(kin)=7995.744 temperature=495.828 | | Etotal =-11463.224 grad(E)=35.973 E(BOND)=3020.934 E(ANGL)=2554.854 | | E(DIHE)=1855.117 E(IMPR)=163.436 E(VDW )=402.388 E(ELEC)=-19541.956 | | E(HARM)=0.000 E(CDIH)=15.721 E(NCS )=0.000 E(NOE )=66.282 | | 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)=-3600.044 E(kin)=8032.071 temperature=498.080 | | Etotal =-11632.114 grad(E)=35.679 E(BOND)=3020.689 E(ANGL)=2547.231 | | E(DIHE)=1848.512 E(IMPR)=168.504 E(VDW )=382.827 E(ELEC)=-19693.172 | | E(HARM)=0.000 E(CDIH)=21.177 E(NCS )=0.000 E(NOE )=72.117 | | 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)=70.232 E(kin)=91.146 temperature=5.652 | | Etotal =114.306 grad(E)=0.603 E(BOND)=94.198 E(ANGL)=64.071 | | E(DIHE)=8.475 E(IMPR)=4.339 E(VDW )=35.190 E(ELEC)=118.676 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=9.463 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4280.380 E(kin)=7990.189 temperature=495.483 | | Etotal =-12270.569 grad(E)=35.103 E(BOND)=2966.346 E(ANGL)=2424.143 | | E(DIHE)=1858.369 E(IMPR)=157.600 E(VDW )=810.496 E(ELEC)=-20576.487 | | E(HARM)=0.000 E(CDIH)=20.689 E(NCS )=0.000 E(NOE )=68.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=694.923 E(kin)=99.816 temperature=6.190 | | Etotal =657.832 grad(E)=0.808 E(BOND)=110.896 E(ANGL)=133.538 | | E(DIHE)=23.309 E(IMPR)=14.590 E(VDW )=447.134 E(ELEC)=921.165 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=9.118 | | 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 702336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3587.713 E(kin)=8158.946 temperature=505.948 | | Etotal =-11746.660 grad(E)=34.921 E(BOND)=3015.995 E(ANGL)=2468.497 | | E(DIHE)=1847.717 E(IMPR)=172.519 E(VDW )=453.875 E(ELEC)=-19785.897 | | E(HARM)=0.000 E(CDIH)=16.625 E(NCS )=0.000 E(NOE )=64.010 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3506.058 E(kin)=8079.634 temperature=501.030 | | Etotal =-11585.692 grad(E)=35.774 E(BOND)=3036.495 E(ANGL)=2528.165 | | E(DIHE)=1864.866 E(IMPR)=167.930 E(VDW )=441.943 E(ELEC)=-19709.049 | | E(HARM)=0.000 E(CDIH)=21.327 E(NCS )=0.000 E(NOE )=62.631 | | 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 50 steps ----------------------- | E(kin)+E(total)=47.762 E(kin)=77.323 temperature=4.795 | | Etotal =94.450 grad(E)=0.546 E(BOND)=103.532 E(ANGL)=62.091 | | E(DIHE)=12.675 E(IMPR)=4.940 E(VDW )=24.332 E(ELEC)=78.710 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=7.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4125.515 E(kin)=8008.078 temperature=496.593 | | Etotal =-12133.593 grad(E)=35.237 E(BOND)=2980.376 E(ANGL)=2444.947 | | E(DIHE)=1859.669 E(IMPR)=159.666 E(VDW )=736.785 E(ELEC)=-20402.999 | | E(HARM)=0.000 E(CDIH)=20.817 E(NCS )=0.000 E(NOE )=67.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=694.782 E(kin)=102.207 temperature=6.338 | | Etotal =650.406 grad(E)=0.808 E(BOND)=113.002 E(ANGL)=129.492 | | E(DIHE)=21.761 E(IMPR)=13.865 E(VDW )=426.374 E(ELEC)=894.688 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=9.048 | | 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 696191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3550.241 E(kin)=7987.264 temperature=495.302 | | Etotal =-11537.505 grad(E)=35.446 E(BOND)=3113.244 E(ANGL)=2596.008 | | E(DIHE)=1838.150 E(IMPR)=179.824 E(VDW )=491.668 E(ELEC)=-19839.641 | | E(HARM)=0.000 E(CDIH)=12.411 E(NCS )=0.000 E(NOE )=70.830 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3598.393 E(kin)=8055.117 temperature=499.509 | | Etotal =-11653.510 grad(E)=35.641 E(BOND)=3010.934 E(ANGL)=2554.540 | | E(DIHE)=1838.918 E(IMPR)=182.951 E(VDW )=516.613 E(ELEC)=-19841.262 | | E(HARM)=0.000 E(CDIH)=17.938 E(NCS )=0.000 E(NOE )=65.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.657 E(kin)=59.467 temperature=3.688 | | Etotal =70.405 grad(E)=0.448 E(BOND)=95.767 E(ANGL)=47.800 | | E(DIHE)=7.451 E(IMPR)=7.388 E(VDW )=35.451 E(ELEC)=81.613 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=8.686 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-4037.661 E(kin)=8015.918 temperature=497.079 | | Etotal =-12053.580 grad(E)=35.305 E(BOND)=2985.469 E(ANGL)=2463.213 | | E(DIHE)=1856.210 E(IMPR)=163.547 E(VDW )=700.090 E(ELEC)=-20309.376 | | E(HARM)=0.000 E(CDIH)=20.337 E(NCS )=0.000 E(NOE )=66.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=664.069 E(kin)=97.990 temperature=6.076 | | Etotal =620.774 grad(E)=0.775 E(BOND)=110.903 E(ANGL)=126.580 | | E(DIHE)=21.533 E(IMPR)=15.640 E(VDW )=398.042 E(ELEC)=843.796 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=9.001 | | 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 691868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3455.258 E(kin)=8022.436 temperature=497.483 | | Etotal =-11477.694 grad(E)=35.671 E(BOND)=3117.327 E(ANGL)=2604.812 | | E(DIHE)=1854.647 E(IMPR)=174.404 E(VDW )=424.256 E(ELEC)=-19742.224 | | E(HARM)=0.000 E(CDIH)=16.914 E(NCS )=0.000 E(NOE )=72.170 | | 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)=-3480.649 E(kin)=8052.297 temperature=499.335 | | Etotal =-11532.946 grad(E)=35.706 E(BOND)=3028.469 E(ANGL)=2566.934 | | E(DIHE)=1842.593 E(IMPR)=176.609 E(VDW )=409.605 E(ELEC)=-19640.006 | | E(HARM)=0.000 E(CDIH)=20.019 E(NCS )=0.000 E(NOE )=62.831 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.683 E(kin)=57.671 temperature=3.576 | | Etotal =55.902 grad(E)=0.292 E(BOND)=86.278 E(ANGL)=42.331 | | E(DIHE)=5.445 E(IMPR)=10.483 E(VDW )=40.853 E(ELEC)=90.454 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=6.374 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-3958.088 E(kin)=8021.115 temperature=497.401 | | Etotal =-11979.203 grad(E)=35.362 E(BOND)=2991.611 E(ANGL)=2478.030 | | E(DIHE)=1854.265 E(IMPR)=165.413 E(VDW )=658.592 E(ELEC)=-20213.752 | | E(HARM)=0.000 E(CDIH)=20.292 E(NCS )=0.000 E(NOE )=66.346 | | 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 350 steps ----------------------- | E(kin)+E(total)=644.997 E(kin)=94.167 temperature=5.839 | | Etotal =603.280 grad(E)=0.739 E(BOND)=108.776 E(ANGL)=123.721 | | E(DIHE)=20.600 E(IMPR)=15.693 E(VDW )=382.589 E(ELEC)=816.279 | | E(HARM)=0.000 E(CDIH)=5.162 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 689226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3263.116 E(kin)=7981.528 temperature=494.946 | | Etotal =-11244.644 grad(E)=35.693 E(BOND)=3087.803 E(ANGL)=2587.445 | | E(DIHE)=1859.672 E(IMPR)=174.474 E(VDW )=508.111 E(ELEC)=-19563.461 | | E(HARM)=0.000 E(CDIH)=22.963 E(NCS )=0.000 E(NOE )=78.350 | | 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)=-3397.278 E(kin)=8038.973 temperature=498.508 | | Etotal =-11436.252 grad(E)=35.724 E(BOND)=3021.985 E(ANGL)=2541.197 | | E(DIHE)=1848.147 E(IMPR)=167.859 E(VDW )=488.486 E(ELEC)=-19597.205 | | E(HARM)=0.000 E(CDIH)=20.408 E(NCS )=0.000 E(NOE )=72.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.332 E(kin)=47.998 temperature=2.976 | | Etotal =87.569 grad(E)=0.183 E(BOND)=90.045 E(ANGL)=32.022 | | E(DIHE)=8.167 E(IMPR)=5.908 E(VDW )=28.549 E(ELEC)=83.537 | | E(HARM)=0.000 E(CDIH)=7.214 E(NCS )=0.000 E(NOE )=6.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-3887.987 E(kin)=8023.347 temperature=497.539 | | Etotal =-11911.334 grad(E)=35.407 E(BOND)=2995.408 E(ANGL)=2485.926 | | E(DIHE)=1853.500 E(IMPR)=165.719 E(VDW )=637.329 E(ELEC)=-20136.684 | | E(HARM)=0.000 E(CDIH)=20.306 E(NCS )=0.000 E(NOE )=67.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=631.517 E(kin)=89.899 temperature=5.575 | | Etotal =593.005 grad(E)=0.705 E(BOND)=107.087 E(ANGL)=118.145 | | E(DIHE)=19.589 E(IMPR)=14.849 E(VDW )=362.415 E(ELEC)=790.868 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=8.837 | | 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 687080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3272.723 E(kin)=8034.596 temperature=498.237 | | Etotal =-11307.318 grad(E)=35.907 E(BOND)=3114.647 E(ANGL)=2594.088 | | E(DIHE)=1842.455 E(IMPR)=182.668 E(VDW )=452.258 E(ELEC)=-19562.288 | | E(HARM)=0.000 E(CDIH)=18.652 E(NCS )=0.000 E(NOE )=50.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3254.175 E(kin)=8066.176 temperature=500.195 | | Etotal =-11320.351 grad(E)=35.877 E(BOND)=3034.023 E(ANGL)=2603.503 | | E(DIHE)=1850.303 E(IMPR)=184.788 E(VDW )=500.016 E(ELEC)=-19575.877 | | E(HARM)=0.000 E(CDIH)=23.379 E(NCS )=0.000 E(NOE )=59.514 | | 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)=20.060 E(kin)=48.024 temperature=2.978 | | Etotal =49.661 grad(E)=0.256 E(BOND)=71.210 E(ANGL)=32.152 | | E(DIHE)=9.712 E(IMPR)=8.820 E(VDW )=29.482 E(ELEC)=56.187 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=8.819 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-3817.563 E(kin)=8028.106 temperature=497.834 | | Etotal =-11845.670 grad(E)=35.459 E(BOND)=2999.699 E(ANGL)=2498.990 | | E(DIHE)=1853.145 E(IMPR)=167.837 E(VDW )=622.072 E(ELEC)=-20074.372 | | E(HARM)=0.000 E(CDIH)=20.648 E(NCS )=0.000 E(NOE )=66.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=627.871 E(kin)=87.300 temperature=5.414 | | Etotal =589.365 grad(E)=0.686 E(BOND)=104.423 E(ANGL)=117.845 | | E(DIHE)=18.778 E(IMPR)=15.510 E(VDW )=344.542 E(ELEC)=766.412 | | E(HARM)=0.000 E(CDIH)=5.495 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 687043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3316.198 E(kin)=8119.547 temperature=503.505 | | Etotal =-11435.745 grad(E)=35.716 E(BOND)=3048.711 E(ANGL)=2479.783 | | E(DIHE)=1857.072 E(IMPR)=200.061 E(VDW )=457.283 E(ELEC)=-19553.484 | | E(HARM)=0.000 E(CDIH)=22.953 E(NCS )=0.000 E(NOE )=51.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3255.737 E(kin)=8071.301 temperature=500.513 | | Etotal =-11327.038 grad(E)=35.860 E(BOND)=3038.807 E(ANGL)=2569.194 | | E(DIHE)=1842.148 E(IMPR)=194.043 E(VDW )=475.951 E(ELEC)=-19527.781 | | E(HARM)=0.000 E(CDIH)=20.943 E(NCS )=0.000 E(NOE )=59.658 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.589 E(kin)=52.330 temperature=3.245 | | Etotal =58.316 grad(E)=0.192 E(BOND)=65.498 E(ANGL)=42.725 | | E(DIHE)=6.887 E(IMPR)=5.382 E(VDW )=34.498 E(ELEC)=62.848 | | E(HARM)=0.000 E(CDIH)=7.530 E(NCS )=0.000 E(NOE )=10.331 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-3761.381 E(kin)=8032.426 temperature=498.102 | | Etotal =-11793.806 grad(E)=35.499 E(BOND)=3003.610 E(ANGL)=2506.010 | | E(DIHE)=1852.045 E(IMPR)=170.458 E(VDW )=607.459 E(ELEC)=-20019.713 | | E(HARM)=0.000 E(CDIH)=20.677 E(NCS )=0.000 E(NOE )=65.646 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=619.083 E(kin)=85.446 temperature=5.299 | | Etotal =580.658 grad(E)=0.665 E(BOND)=101.884 E(ANGL)=114.564 | | E(DIHE)=18.247 E(IMPR)=16.769 E(VDW )=329.968 E(ELEC)=745.609 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=9.493 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 686503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3259.848 E(kin)=8133.980 temperature=504.400 | | Etotal =-11393.827 grad(E)=35.578 E(BOND)=3079.375 E(ANGL)=2494.946 | | E(DIHE)=1842.691 E(IMPR)=190.534 E(VDW )=425.273 E(ELEC)=-19508.616 | | E(HARM)=0.000 E(CDIH)=20.386 E(NCS )=0.000 E(NOE )=61.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3253.582 E(kin)=8055.626 temperature=499.541 | | Etotal =-11309.208 grad(E)=35.802 E(BOND)=3029.805 E(ANGL)=2549.912 | | E(DIHE)=1846.189 E(IMPR)=189.933 E(VDW )=480.715 E(ELEC)=-19492.596 | | E(HARM)=0.000 E(CDIH)=19.357 E(NCS )=0.000 E(NOE )=67.477 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.444 E(kin)=51.037 temperature=3.165 | | Etotal =52.694 grad(E)=0.125 E(BOND)=65.079 E(ANGL)=39.761 | | E(DIHE)=10.093 E(IMPR)=7.047 E(VDW )=39.871 E(ELEC)=59.227 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=11.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3715.217 E(kin)=8034.535 temperature=498.233 | | Etotal =-11749.752 grad(E)=35.527 E(BOND)=3005.991 E(ANGL)=2510.001 | | E(DIHE)=1851.513 E(IMPR)=172.229 E(VDW )=595.937 E(ELEC)=-19971.793 | | E(HARM)=0.000 E(CDIH)=20.557 E(NCS )=0.000 E(NOE )=65.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=608.178 E(kin)=83.178 temperature=5.158 | | Etotal =571.116 grad(E)=0.641 E(BOND)=99.390 E(ANGL)=110.610 | | E(DIHE)=17.742 E(IMPR)=17.073 E(VDW )=316.944 E(ELEC)=727.101 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=9.723 | | 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 686105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3271.641 E(kin)=7944.980 temperature=492.680 | | Etotal =-11216.621 grad(E)=36.109 E(BOND)=3153.653 E(ANGL)=2598.354 | | E(DIHE)=1835.312 E(IMPR)=186.492 E(VDW )=494.127 E(ELEC)=-19573.413 | | E(HARM)=0.000 E(CDIH)=18.231 E(NCS )=0.000 E(NOE )=70.622 | | 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)=-3292.326 E(kin)=8060.749 temperature=499.859 | | Etotal =-11353.074 grad(E)=35.725 E(BOND)=3019.354 E(ANGL)=2525.819 | | E(DIHE)=1843.811 E(IMPR)=194.011 E(VDW )=504.980 E(ELEC)=-19525.359 | | E(HARM)=0.000 E(CDIH)=15.673 E(NCS )=0.000 E(NOE )=68.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.755 E(kin)=52.400 temperature=3.249 | | Etotal =56.455 grad(E)=0.205 E(BOND)=76.634 E(ANGL)=37.949 | | E(DIHE)=11.114 E(IMPR)=8.027 E(VDW )=45.461 E(ELEC)=73.480 | | E(HARM)=0.000 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=4.464 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-3679.976 E(kin)=8036.719 temperature=498.369 | | Etotal =-11716.696 grad(E)=35.543 E(BOND)=3007.105 E(ANGL)=2511.320 | | E(DIHE)=1850.871 E(IMPR)=174.044 E(VDW )=588.358 E(ELEC)=-19934.590 | | E(HARM)=0.000 E(CDIH)=20.150 E(NCS )=0.000 E(NOE )=66.048 | | 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 600 steps ----------------------- | E(kin)+E(total)=593.959 E(kin)=81.384 temperature=5.047 | | Etotal =557.923 grad(E)=0.619 E(BOND)=97.766 E(ANGL)=106.556 | | E(DIHE)=17.418 E(IMPR)=17.573 E(VDW )=304.773 E(ELEC)=707.314 | | E(HARM)=0.000 E(CDIH)=5.644 E(NCS )=0.000 E(NOE )=9.430 | | 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 686013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3257.546 E(kin)=8056.125 temperature=499.572 | | Etotal =-11313.671 grad(E)=35.457 E(BOND)=2997.304 E(ANGL)=2648.061 | | E(DIHE)=1795.889 E(IMPR)=185.458 E(VDW )=460.390 E(ELEC)=-19496.009 | | E(HARM)=0.000 E(CDIH)=24.330 E(NCS )=0.000 E(NOE )=70.906 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3276.138 E(kin)=8062.806 temperature=499.986 | | Etotal =-11338.944 grad(E)=35.748 E(BOND)=3007.427 E(ANGL)=2589.416 | | E(DIHE)=1819.485 E(IMPR)=187.628 E(VDW )=501.287 E(ELEC)=-19529.709 | | E(HARM)=0.000 E(CDIH)=18.802 E(NCS )=0.000 E(NOE )=66.720 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.952 E(kin)=39.061 temperature=2.422 | | Etotal =39.747 grad(E)=0.159 E(BOND)=65.995 E(ANGL)=41.541 | | E(DIHE)=13.969 E(IMPR)=7.369 E(VDW )=22.741 E(ELEC)=52.884 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=5.145 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3648.912 E(kin)=8038.726 temperature=498.493 | | Etotal =-11687.638 grad(E)=35.559 E(BOND)=3007.129 E(ANGL)=2517.327 | | E(DIHE)=1848.457 E(IMPR)=175.089 E(VDW )=581.660 E(ELEC)=-19903.445 | | E(HARM)=0.000 E(CDIH)=20.046 E(NCS )=0.000 E(NOE )=66.100 | | E(COUP)=0.000 E(CARB)=0.000 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)=580.734 E(kin)=79.243 temperature=4.914 | | Etotal =545.515 grad(E)=0.599 E(BOND)=95.698 E(ANGL)=105.103 | | E(DIHE)=19.105 E(IMPR)=17.388 E(VDW )=293.801 E(ELEC)=688.233 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=9.173 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3304.032 E(kin)=8040.836 temperature=498.624 | | Etotal =-11344.868 grad(E)=35.829 E(BOND)=3020.907 E(ANGL)=2526.694 | | E(DIHE)=1827.765 E(IMPR)=190.277 E(VDW )=525.037 E(ELEC)=-19514.653 | | E(HARM)=0.000 E(CDIH)=21.038 E(NCS )=0.000 E(NOE )=58.067 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3254.032 E(kin)=8070.168 temperature=500.443 | | Etotal =-11324.200 grad(E)=35.714 E(BOND)=3006.063 E(ANGL)=2567.665 | | E(DIHE)=1822.767 E(IMPR)=184.342 E(VDW )=449.906 E(ELEC)=-19435.574 | | E(HARM)=0.000 E(CDIH)=18.436 E(NCS )=0.000 E(NOE )=62.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.312 E(kin)=46.727 temperature=2.898 | | Etotal =56.450 grad(E)=0.234 E(BOND)=73.481 E(ANGL)=32.331 | | E(DIHE)=12.085 E(IMPR)=5.853 E(VDW )=40.261 E(ELEC)=78.291 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=7.163 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-3620.706 E(kin)=8040.972 temperature=498.632 | | Etotal =-11661.678 grad(E)=35.570 E(BOND)=3007.053 E(ANGL)=2520.923 | | E(DIHE)=1846.622 E(IMPR)=175.750 E(VDW )=572.249 E(ELEC)=-19870.026 | | E(HARM)=0.000 E(CDIH)=19.931 E(NCS )=0.000 E(NOE )=65.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=568.841 E(kin)=77.798 temperature=4.824 | | Etotal =534.153 grad(E)=0.582 E(BOND)=94.285 E(ANGL)=102.471 | | E(DIHE)=19.828 E(IMPR)=16.996 E(VDW )=285.343 E(ELEC)=674.380 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=9.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3290.747 E(kin)=8085.405 temperature=501.388 | | Etotal =-11376.152 grad(E)=35.384 E(BOND)=2849.698 E(ANGL)=2607.638 | | E(DIHE)=1833.934 E(IMPR)=199.411 E(VDW )=456.187 E(ELEC)=-19403.831 | | E(HARM)=0.000 E(CDIH)=16.841 E(NCS )=0.000 E(NOE )=63.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3319.005 E(kin)=8061.451 temperature=499.902 | | Etotal =-11380.455 grad(E)=35.639 E(BOND)=2988.220 E(ANGL)=2543.238 | | E(DIHE)=1819.564 E(IMPR)=187.262 E(VDW )=537.706 E(ELEC)=-19540.752 | | E(HARM)=0.000 E(CDIH)=20.459 E(NCS )=0.000 E(NOE )=63.847 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.616 E(kin)=40.759 temperature=2.528 | | Etotal =45.883 grad(E)=0.153 E(BOND)=82.438 E(ANGL)=39.814 | | E(DIHE)=12.596 E(IMPR)=6.096 E(VDW )=43.745 E(ELEC)=73.103 | | E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=3.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3600.593 E(kin)=8042.337 temperature=498.717 | | Etotal =-11642.930 grad(E)=35.575 E(BOND)=3005.798 E(ANGL)=2522.410 | | E(DIHE)=1844.818 E(IMPR)=176.517 E(VDW )=569.946 E(ELEC)=-19848.074 | | E(HARM)=0.000 E(CDIH)=19.967 E(NCS )=0.000 E(NOE )=65.689 | | 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 750 steps ----------------------- | E(kin)+E(total)=554.721 E(kin)=76.065 temperature=4.717 | | Etotal =520.922 grad(E)=0.564 E(BOND)=93.660 E(ANGL)=99.684 | | E(DIHE)=20.568 E(IMPR)=16.743 E(VDW )=276.034 E(ELEC)=656.941 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=8.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3209.358 E(kin)=8074.802 temperature=500.730 | | Etotal =-11284.160 grad(E)=35.804 E(BOND)=2965.032 E(ANGL)=2582.537 | | E(DIHE)=1856.283 E(IMPR)=189.749 E(VDW )=400.430 E(ELEC)=-19367.088 | | E(HARM)=0.000 E(CDIH)=10.168 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3198.789 E(kin)=8054.086 temperature=499.446 | | Etotal =-11252.875 grad(E)=35.758 E(BOND)=3016.995 E(ANGL)=2558.206 | | E(DIHE)=1850.328 E(IMPR)=189.165 E(VDW )=426.543 E(ELEC)=-19379.166 | | E(HARM)=0.000 E(CDIH)=21.053 E(NCS )=0.000 E(NOE )=64.002 | | 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)=54.339 E(kin)=63.241 temperature=3.922 | | Etotal =72.873 grad(E)=0.280 E(BOND)=81.940 E(ANGL)=37.473 | | E(DIHE)=10.294 E(IMPR)=7.346 E(VDW )=33.440 E(ELEC)=70.327 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=6.686 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-3575.480 E(kin)=8043.071 temperature=498.762 | | Etotal =-11618.551 grad(E)=35.586 E(BOND)=3006.498 E(ANGL)=2524.647 | | E(DIHE)=1845.162 E(IMPR)=177.308 E(VDW )=560.983 E(ELEC)=-19818.768 | | E(HARM)=0.000 E(CDIH)=20.034 E(NCS )=0.000 E(NOE )=65.584 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=546.010 E(kin)=75.381 temperature=4.674 | | Etotal =513.465 grad(E)=0.552 E(BOND)=93.010 E(ANGL)=97.359 | | E(DIHE)=20.125 E(IMPR)=16.600 E(VDW )=269.643 E(ELEC)=646.367 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=8.749 | | 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 685474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3205.395 E(kin)=8127.445 temperature=503.995 | | Etotal =-11332.840 grad(E)=35.811 E(BOND)=2955.907 E(ANGL)=2490.583 | | E(DIHE)=1826.113 E(IMPR)=205.118 E(VDW )=433.207 E(ELEC)=-19326.770 | | E(HARM)=0.000 E(CDIH)=15.462 E(NCS )=0.000 E(NOE )=67.541 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3198.768 E(kin)=8064.077 temperature=500.065 | | Etotal =-11262.845 grad(E)=35.811 E(BOND)=3011.921 E(ANGL)=2550.684 | | E(DIHE)=1852.412 E(IMPR)=190.441 E(VDW )=392.621 E(ELEC)=-19349.557 | | E(HARM)=0.000 E(CDIH)=20.663 E(NCS )=0.000 E(NOE )=67.970 | | 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)=10.256 E(kin)=43.570 temperature=2.702 | | Etotal =41.279 grad(E)=0.145 E(BOND)=56.954 E(ANGL)=44.782 | | E(DIHE)=9.382 E(IMPR)=8.531 E(VDW )=33.466 E(ELEC)=52.827 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=7.380 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-3553.320 E(kin)=8044.307 temperature=498.839 | | Etotal =-11597.627 grad(E)=35.599 E(BOND)=3006.817 E(ANGL)=2526.179 | | E(DIHE)=1845.589 E(IMPR)=178.080 E(VDW )=551.080 E(ELEC)=-19791.167 | | E(HARM)=0.000 E(CDIH)=20.071 E(NCS )=0.000 E(NOE )=65.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=537.079 E(kin)=74.055 temperature=4.592 | | Etotal =505.215 grad(E)=0.539 E(BOND)=91.293 E(ANGL)=95.272 | | E(DIHE)=19.730 E(IMPR)=16.528 E(VDW )=264.699 E(ELEC)=636.842 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=8.693 | | 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 686708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3289.425 E(kin)=8017.470 temperature=497.175 | | Etotal =-11306.895 grad(E)=36.064 E(BOND)=3004.610 E(ANGL)=2539.045 | | E(DIHE)=1855.786 E(IMPR)=200.483 E(VDW )=438.468 E(ELEC)=-19427.828 | | E(HARM)=0.000 E(CDIH)=24.853 E(NCS )=0.000 E(NOE )=57.689 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3267.325 E(kin)=8071.197 temperature=500.507 | | Etotal =-11338.522 grad(E)=35.819 E(BOND)=2996.565 E(ANGL)=2531.996 | | E(DIHE)=1836.449 E(IMPR)=200.575 E(VDW )=423.697 E(ELEC)=-19405.409 | | E(HARM)=0.000 E(CDIH)=22.112 E(NCS )=0.000 E(NOE )=55.492 | | 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)=34.399 E(kin)=48.188 temperature=2.988 | | Etotal =53.693 grad(E)=0.208 E(BOND)=75.728 E(ANGL)=37.647 | | E(DIHE)=16.571 E(IMPR)=7.879 E(VDW )=12.651 E(ELEC)=76.968 | | E(HARM)=0.000 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=9.442 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3537.432 E(kin)=8045.801 temperature=498.932 | | Etotal =-11583.233 grad(E)=35.612 E(BOND)=3006.247 E(ANGL)=2526.502 | | E(DIHE)=1845.081 E(IMPR)=179.330 E(VDW )=544.003 E(ELEC)=-19769.736 | | E(HARM)=0.000 E(CDIH)=20.185 E(NCS )=0.000 E(NOE )=65.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=526.104 E(kin)=73.119 temperature=4.534 | | Etotal =494.717 grad(E)=0.529 E(BOND)=90.529 E(ANGL)=93.021 | | E(DIHE)=19.680 E(IMPR)=16.971 E(VDW )=258.908 E(ELEC)=625.438 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=9.045 | | 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 688613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3409.815 E(kin)=8032.388 temperature=498.100 | | Etotal =-11442.204 grad(E)=36.134 E(BOND)=2947.850 E(ANGL)=2514.513 | | E(DIHE)=1828.368 E(IMPR)=181.218 E(VDW )=465.898 E(ELEC)=-19466.331 | | E(HARM)=0.000 E(CDIH)=25.287 E(NCS )=0.000 E(NOE )=60.993 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3305.700 E(kin)=8078.779 temperature=500.977 | | Etotal =-11384.480 grad(E)=35.754 E(BOND)=2991.524 E(ANGL)=2544.928 | | E(DIHE)=1838.321 E(IMPR)=193.996 E(VDW )=506.756 E(ELEC)=-19547.970 | | E(HARM)=0.000 E(CDIH)=22.746 E(NCS )=0.000 E(NOE )=65.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.484 E(kin)=49.103 temperature=3.045 | | Etotal =79.788 grad(E)=0.323 E(BOND)=73.814 E(ANGL)=38.902 | | E(DIHE)=10.103 E(IMPR)=7.283 E(VDW )=30.020 E(ELEC)=71.594 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=10.157 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-3525.235 E(kin)=8047.537 temperature=499.039 | | Etotal =-11572.772 grad(E)=35.619 E(BOND)=3005.472 E(ANGL)=2527.472 | | E(DIHE)=1844.725 E(IMPR)=180.102 E(VDW )=542.042 E(ELEC)=-19758.064 | | E(HARM)=0.000 E(CDIH)=20.320 E(NCS )=0.000 E(NOE )=65.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=514.826 E(kin)=72.430 temperature=4.491 | | Etotal =483.910 grad(E)=0.521 E(BOND)=89.787 E(ANGL)=91.072 | | E(DIHE)=19.354 E(IMPR)=16.922 E(VDW )=252.234 E(ELEC)=610.989 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=9.107 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3257.237 E(kin)=8029.176 temperature=497.901 | | Etotal =-11286.413 grad(E)=35.933 E(BOND)=2909.435 E(ANGL)=2551.498 | | E(DIHE)=1824.965 E(IMPR)=190.728 E(VDW )=598.173 E(ELEC)=-19462.359 | | E(HARM)=0.000 E(CDIH)=27.645 E(NCS )=0.000 E(NOE )=73.502 | | 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)=-3338.692 E(kin)=8043.638 temperature=498.798 | | Etotal =-11382.330 grad(E)=35.687 E(BOND)=2988.850 E(ANGL)=2485.990 | | E(DIHE)=1834.777 E(IMPR)=182.449 E(VDW )=520.616 E(ELEC)=-19472.323 | | E(HARM)=0.000 E(CDIH)=18.509 E(NCS )=0.000 E(NOE )=58.800 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.310 E(kin)=46.186 temperature=2.864 | | Etotal =70.526 grad(E)=0.274 E(BOND)=82.761 E(ANGL)=39.848 | | E(DIHE)=4.058 E(IMPR)=4.714 E(VDW )=56.892 E(ELEC)=65.097 | | E(HARM)=0.000 E(CDIH)=4.186 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3515.908 E(kin)=8047.342 temperature=499.027 | | Etotal =-11563.250 grad(E)=35.623 E(BOND)=3004.641 E(ANGL)=2525.398 | | E(DIHE)=1844.228 E(IMPR)=180.219 E(VDW )=540.971 E(ELEC)=-19743.777 | | E(HARM)=0.000 E(CDIH)=20.229 E(NCS )=0.000 E(NOE )=64.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=503.576 E(kin)=71.353 temperature=4.425 | | Etotal =473.742 grad(E)=0.512 E(BOND)=89.522 E(ANGL)=89.669 | | E(DIHE)=19.009 E(IMPR)=16.535 E(VDW )=246.220 E(ELEC)=598.942 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=9.158 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3339.423 E(kin)=8171.589 temperature=506.732 | | Etotal =-11511.012 grad(E)=35.515 E(BOND)=2851.607 E(ANGL)=2434.128 | | E(DIHE)=1829.419 E(IMPR)=180.441 E(VDW )=485.792 E(ELEC)=-19379.096 | | E(HARM)=0.000 E(CDIH)=19.564 E(NCS )=0.000 E(NOE )=67.133 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3274.122 E(kin)=8077.494 temperature=500.897 | | Etotal =-11351.616 grad(E)=35.695 E(BOND)=2987.990 E(ANGL)=2484.221 | | E(DIHE)=1830.899 E(IMPR)=186.016 E(VDW )=553.943 E(ELEC)=-19478.714 | | E(HARM)=0.000 E(CDIH)=20.899 E(NCS )=0.000 E(NOE )=63.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.342 E(kin)=57.071 temperature=3.539 | | Etotal =68.036 grad(E)=0.322 E(BOND)=72.324 E(ANGL)=37.129 | | E(DIHE)=12.713 E(IMPR)=5.432 E(VDW )=36.922 E(ELEC)=66.595 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=9.409 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3504.395 E(kin)=8048.778 temperature=499.116 | | Etotal =-11553.172 grad(E)=35.626 E(BOND)=3003.848 E(ANGL)=2523.437 | | E(DIHE)=1843.593 E(IMPR)=180.495 E(VDW )=541.589 E(ELEC)=-19731.155 | | E(HARM)=0.000 E(CDIH)=20.261 E(NCS )=0.000 E(NOE )=64.760 | | 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 1050 steps ----------------------- | E(kin)+E(total)=494.169 E(kin)=71.029 temperature=4.405 | | Etotal =464.754 grad(E)=0.504 E(BOND)=88.850 E(ANGL)=88.319 | | E(DIHE)=18.971 E(IMPR)=16.227 E(VDW )=240.437 E(ELEC)=587.407 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=9.177 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3292.825 E(kin)=8033.547 temperature=498.172 | | Etotal =-11326.372 grad(E)=35.797 E(BOND)=2882.170 E(ANGL)=2519.414 | | E(DIHE)=1843.412 E(IMPR)=192.207 E(VDW )=325.920 E(ELEC)=-19184.090 | | E(HARM)=0.000 E(CDIH)=26.412 E(NCS )=0.000 E(NOE )=68.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3266.682 E(kin)=8054.267 temperature=499.457 | | Etotal =-11320.949 grad(E)=35.649 E(BOND)=2969.499 E(ANGL)=2511.252 | | E(DIHE)=1850.482 E(IMPR)=179.867 E(VDW )=415.126 E(ELEC)=-19333.326 | | E(HARM)=0.000 E(CDIH)=21.314 E(NCS )=0.000 E(NOE )=64.837 | | 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)=65.729 E(kin)=63.105 temperature=3.913 | | Etotal =79.548 grad(E)=0.263 E(BOND)=71.750 E(ANGL)=39.456 | | E(DIHE)=7.147 E(IMPR)=5.549 E(VDW )=48.251 E(ELEC)=91.095 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=6.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3493.589 E(kin)=8049.027 temperature=499.132 | | Etotal =-11542.616 grad(E)=35.627 E(BOND)=3002.287 E(ANGL)=2522.883 | | E(DIHE)=1843.906 E(IMPR)=180.467 E(VDW )=535.841 E(ELEC)=-19713.072 | | E(HARM)=0.000 E(CDIH)=20.309 E(NCS )=0.000 E(NOE )=64.763 | | 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 1100 steps ----------------------- | E(kin)+E(total)=485.542 E(kin)=70.697 temperature=4.384 | | Etotal =456.952 grad(E)=0.496 E(BOND)=88.434 E(ANGL)=86.734 | | E(DIHE)=18.653 E(IMPR)=15.899 E(VDW )=236.605 E(ELEC)=580.179 | | E(HARM)=0.000 E(CDIH)=5.449 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 690373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3249.788 E(kin)=8115.391 temperature=503.247 | | Etotal =-11365.178 grad(E)=35.729 E(BOND)=2937.228 E(ANGL)=2491.105 | | E(DIHE)=1833.418 E(IMPR)=175.245 E(VDW )=388.426 E(ELEC)=-19275.023 | | E(HARM)=0.000 E(CDIH)=22.594 E(NCS )=0.000 E(NOE )=61.829 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3232.808 E(kin)=8059.896 temperature=499.806 | | Etotal =-11292.704 grad(E)=35.696 E(BOND)=2985.628 E(ANGL)=2513.630 | | E(DIHE)=1829.997 E(IMPR)=179.952 E(VDW )=334.864 E(ELEC)=-19222.330 | | E(HARM)=0.000 E(CDIH)=23.657 E(NCS )=0.000 E(NOE )=61.897 | | 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)=25.046 E(kin)=45.132 temperature=2.799 | | Etotal =43.983 grad(E)=0.164 E(BOND)=79.730 E(ANGL)=26.197 | | E(DIHE)=5.652 E(IMPR)=8.429 E(VDW )=25.752 E(ELEC)=63.944 | | E(HARM)=0.000 E(CDIH)=6.959 E(NCS )=0.000 E(NOE )=5.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3482.251 E(kin)=8049.500 temperature=499.161 | | Etotal =-11531.751 grad(E)=35.630 E(BOND)=3001.563 E(ANGL)=2522.481 | | E(DIHE)=1843.301 E(IMPR)=180.444 E(VDW )=527.102 E(ELEC)=-19691.735 | | E(HARM)=0.000 E(CDIH)=20.454 E(NCS )=0.000 E(NOE )=64.639 | | 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 1150 steps ----------------------- | E(kin)+E(total)=477.866 E(kin)=69.816 temperature=4.329 | | Etotal =449.898 grad(E)=0.487 E(BOND)=88.139 E(ANGL)=85.024 | | E(DIHE)=18.500 E(IMPR)=15.649 E(VDW )=235.067 E(ELEC)=576.338 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=8.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3207.555 E(kin)=8048.051 temperature=499.071 | | Etotal =-11255.607 grad(E)=35.561 E(BOND)=2960.272 E(ANGL)=2494.678 | | E(DIHE)=1847.635 E(IMPR)=193.067 E(VDW )=444.022 E(ELEC)=-19266.905 | | E(HARM)=0.000 E(CDIH)=20.729 E(NCS )=0.000 E(NOE )=50.897 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3241.551 E(kin)=8056.146 temperature=499.573 | | Etotal =-11297.696 grad(E)=35.549 E(BOND)=2968.664 E(ANGL)=2510.315 | | E(DIHE)=1829.596 E(IMPR)=190.698 E(VDW )=395.257 E(ELEC)=-19272.943 | | E(HARM)=0.000 E(CDIH)=21.854 E(NCS )=0.000 E(NOE )=58.862 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.114 E(kin)=46.887 temperature=2.908 | | Etotal =54.854 grad(E)=0.264 E(BOND)=76.023 E(ANGL)=39.587 | | E(DIHE)=5.045 E(IMPR)=7.338 E(VDW )=24.028 E(ELEC)=62.839 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=5.442 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-3472.222 E(kin)=8049.777 temperature=499.178 | | Etotal =-11521.998 grad(E)=35.627 E(BOND)=3000.192 E(ANGL)=2521.974 | | E(DIHE)=1842.730 E(IMPR)=180.872 E(VDW )=521.609 E(ELEC)=-19674.286 | | E(HARM)=0.000 E(CDIH)=20.513 E(NCS )=0.000 E(NOE )=64.398 | | 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 1200 steps ----------------------- | E(kin)+E(total)=470.314 E(kin)=69.025 temperature=4.280 | | Etotal =443.044 grad(E)=0.480 E(BOND)=87.914 E(ANGL)=83.661 | | E(DIHE)=18.345 E(IMPR)=15.528 E(VDW )=231.673 E(ELEC)=570.520 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=8.924 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3224.348 E(kin)=8167.563 temperature=506.482 | | Etotal =-11391.910 grad(E)=34.624 E(BOND)=2911.938 E(ANGL)=2476.660 | | E(DIHE)=1839.581 E(IMPR)=180.727 E(VDW )=388.446 E(ELEC)=-19265.188 | | E(HARM)=0.000 E(CDIH)=17.087 E(NCS )=0.000 E(NOE )=58.839 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3182.944 E(kin)=8065.274 temperature=500.139 | | Etotal =-11248.217 grad(E)=35.575 E(BOND)=2974.357 E(ANGL)=2500.651 | | E(DIHE)=1841.141 E(IMPR)=193.300 E(VDW )=417.773 E(ELEC)=-19260.682 | | E(HARM)=0.000 E(CDIH)=21.966 E(NCS )=0.000 E(NOE )=63.277 | | 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)=25.858 E(kin)=62.999 temperature=3.907 | | Etotal =69.544 grad(E)=0.469 E(BOND)=81.431 E(ANGL)=55.585 | | E(DIHE)=5.491 E(IMPR)=10.558 E(VDW )=23.691 E(ELEC)=60.319 | | E(HARM)=0.000 E(CDIH)=6.018 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 1250 steps ----------------------------- | E(kin)+E(total)=-3460.651 E(kin)=8050.396 temperature=499.217 | | Etotal =-11511.047 grad(E)=35.625 E(BOND)=2999.158 E(ANGL)=2521.121 | | E(DIHE)=1842.667 E(IMPR)=181.369 E(VDW )=517.455 E(ELEC)=-19657.741 | | E(HARM)=0.000 E(CDIH)=20.571 E(NCS )=0.000 E(NOE )=64.353 | | 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 1250 steps ----------------------- | E(kin)+E(total)=464.314 E(kin)=68.862 temperature=4.270 | | Etotal =437.616 grad(E)=0.479 E(BOND)=87.810 E(ANGL)=82.826 | | E(DIHE)=18.010 E(IMPR)=15.552 E(VDW )=227.952 E(ELEC)=564.967 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=8.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3143.475 E(kin)=8068.383 temperature=500.332 | | Etotal =-11211.859 grad(E)=35.634 E(BOND)=3007.328 E(ANGL)=2527.620 | | E(DIHE)=1851.048 E(IMPR)=194.191 E(VDW )=348.334 E(ELEC)=-19221.005 | | E(HARM)=0.000 E(CDIH)=21.801 E(NCS )=0.000 E(NOE )=58.824 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3185.278 E(kin)=8053.457 temperature=499.407 | | Etotal =-11238.735 grad(E)=35.525 E(BOND)=2948.987 E(ANGL)=2525.850 | | E(DIHE)=1843.849 E(IMPR)=194.155 E(VDW )=352.315 E(ELEC)=-19181.060 | | E(HARM)=0.000 E(CDIH)=18.588 E(NCS )=0.000 E(NOE )=58.581 | | 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)=55.034 E(kin)=76.954 temperature=4.772 | | Etotal =93.624 grad(E)=0.517 E(BOND)=70.792 E(ANGL)=60.095 | | E(DIHE)=6.961 E(IMPR)=5.814 E(VDW )=20.050 E(ELEC)=60.539 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=9.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3450.060 E(kin)=8050.514 temperature=499.224 | | Etotal =-11500.574 grad(E)=35.621 E(BOND)=2997.229 E(ANGL)=2521.303 | | E(DIHE)=1842.712 E(IMPR)=181.860 E(VDW )=511.104 E(ELEC)=-19639.407 | | E(HARM)=0.000 E(CDIH)=20.495 E(NCS )=0.000 E(NOE )=64.131 | | 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 1300 steps ----------------------- | E(kin)+E(total)=458.494 E(kin)=69.193 temperature=4.291 | | Etotal =432.691 grad(E)=0.481 E(BOND)=87.749 E(ANGL)=82.074 | | E(DIHE)=17.715 E(IMPR)=15.489 E(VDW )=225.804 E(ELEC)=561.654 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=8.882 | | 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 689632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3213.698 E(kin)=8115.987 temperature=503.284 | | Etotal =-11329.686 grad(E)=35.793 E(BOND)=2967.623 E(ANGL)=2503.150 | | E(DIHE)=1838.725 E(IMPR)=187.468 E(VDW )=500.648 E(ELEC)=-19396.392 | | E(HARM)=0.000 E(CDIH)=20.978 E(NCS )=0.000 E(NOE )=48.114 | | 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)=-3191.787 E(kin)=8074.858 temperature=500.734 | | Etotal =-11266.645 grad(E)=35.514 E(BOND)=2953.185 E(ANGL)=2516.578 | | E(DIHE)=1853.157 E(IMPR)=189.620 E(VDW )=421.188 E(ELEC)=-19276.401 | | E(HARM)=0.000 E(CDIH)=18.567 E(NCS )=0.000 E(NOE )=57.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.919 E(kin)=52.585 temperature=3.261 | | Etotal =56.514 grad(E)=0.383 E(BOND)=79.249 E(ANGL)=47.103 | | E(DIHE)=10.529 E(IMPR)=8.328 E(VDW )=40.233 E(ELEC)=52.522 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=7.040 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3440.494 E(kin)=8051.416 temperature=499.280 | | Etotal =-11491.910 grad(E)=35.617 E(BOND)=2995.597 E(ANGL)=2521.128 | | E(DIHE)=1843.099 E(IMPR)=182.148 E(VDW )=507.774 E(ELEC)=-19625.963 | | E(HARM)=0.000 E(CDIH)=20.423 E(NCS )=0.000 E(NOE )=63.884 | | 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 1350 steps ----------------------- | E(kin)+E(total)=452.582 E(kin)=68.803 temperature=4.267 | | Etotal =427.033 grad(E)=0.478 E(BOND)=87.843 E(ANGL)=81.053 | | E(DIHE)=17.612 E(IMPR)=15.354 E(VDW )=222.368 E(ELEC)=555.494 | | E(HARM)=0.000 E(CDIH)=5.609 E(NCS )=0.000 E(NOE )=8.910 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3191.107 E(kin)=8132.935 temperature=504.335 | | Etotal =-11324.041 grad(E)=35.918 E(BOND)=2958.416 E(ANGL)=2529.839 | | E(DIHE)=1837.810 E(IMPR)=189.824 E(VDW )=549.556 E(ELEC)=-19467.028 | | E(HARM)=0.000 E(CDIH)=19.944 E(NCS )=0.000 E(NOE )=57.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3231.582 E(kin)=8061.242 temperature=499.889 | | Etotal =-11292.824 grad(E)=35.493 E(BOND)=2960.291 E(ANGL)=2499.124 | | E(DIHE)=1839.245 E(IMPR)=189.602 E(VDW )=507.080 E(ELEC)=-19370.819 | | E(HARM)=0.000 E(CDIH)=20.845 E(NCS )=0.000 E(NOE )=61.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.047 E(kin)=61.297 temperature=3.801 | | Etotal =65.465 grad(E)=0.267 E(BOND)=68.402 E(ANGL)=60.669 | | E(DIHE)=12.541 E(IMPR)=3.886 E(VDW )=24.398 E(ELEC)=63.137 | | E(HARM)=0.000 E(CDIH)=5.553 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3433.033 E(kin)=8051.767 temperature=499.302 | | Etotal =-11484.799 grad(E)=35.612 E(BOND)=2994.337 E(ANGL)=2520.342 | | E(DIHE)=1842.961 E(IMPR)=182.414 E(VDW )=507.749 E(ELEC)=-19616.850 | | E(HARM)=0.000 E(CDIH)=20.438 E(NCS )=0.000 E(NOE )=63.810 | | 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 1400 steps ----------------------- | E(kin)+E(total)=446.164 E(kin)=68.573 temperature=4.252 | | Etotal =421.145 grad(E)=0.473 E(BOND)=87.470 E(ANGL)=80.518 | | E(DIHE)=17.471 E(IMPR)=15.158 E(VDW )=218.409 E(ELEC)=547.666 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=8.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3265.816 E(kin)=8042.273 temperature=498.713 | | Etotal =-11308.089 grad(E)=35.842 E(BOND)=3071.078 E(ANGL)=2467.147 | | E(DIHE)=1834.187 E(IMPR)=190.478 E(VDW )=450.505 E(ELEC)=-19384.717 | | E(HARM)=0.000 E(CDIH)=19.959 E(NCS )=0.000 E(NOE )=43.275 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3242.721 E(kin)=8069.859 temperature=500.424 | | Etotal =-11312.580 grad(E)=35.528 E(BOND)=2956.233 E(ANGL)=2496.083 | | E(DIHE)=1829.540 E(IMPR)=189.653 E(VDW )=520.737 E(ELEC)=-19383.745 | | E(HARM)=0.000 E(CDIH)=20.336 E(NCS )=0.000 E(NOE )=58.584 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.914 E(kin)=53.622 temperature=3.325 | | Etotal =53.416 grad(E)=0.262 E(BOND)=73.160 E(ANGL)=36.417 | | E(DIHE)=8.038 E(IMPR)=6.545 E(VDW )=24.305 E(ELEC)=62.292 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=7.203 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-3426.470 E(kin)=8052.391 temperature=499.340 | | Etotal =-11478.861 grad(E)=35.610 E(BOND)=2993.023 E(ANGL)=2519.506 | | E(DIHE)=1842.499 E(IMPR)=182.664 E(VDW )=508.197 E(ELEC)=-19608.812 | | E(HARM)=0.000 E(CDIH)=20.435 E(NCS )=0.000 E(NOE )=63.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=439.793 E(kin)=68.193 temperature=4.229 | | Etotal =415.130 grad(E)=0.468 E(BOND)=87.293 E(ANGL)=79.529 | | E(DIHE)=17.405 E(IMPR)=15.002 E(VDW )=214.671 E(ELEC)=539.943 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=8.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3123.375 E(kin)=8018.074 temperature=497.212 | | Etotal =-11141.450 grad(E)=35.702 E(BOND)=3062.070 E(ANGL)=2468.409 | | E(DIHE)=1823.756 E(IMPR)=198.027 E(VDW )=439.732 E(ELEC)=-19230.528 | | E(HARM)=0.000 E(CDIH)=19.425 E(NCS )=0.000 E(NOE )=77.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3217.301 E(kin)=8044.672 temperature=498.862 | | Etotal =-11261.973 grad(E)=35.578 E(BOND)=2957.948 E(ANGL)=2462.256 | | E(DIHE)=1828.439 E(IMPR)=185.865 E(VDW )=450.697 E(ELEC)=-19232.765 | | E(HARM)=0.000 E(CDIH)=22.055 E(NCS )=0.000 E(NOE )=63.531 | | 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)=53.347 E(kin)=48.099 temperature=2.983 | | Etotal =76.310 grad(E)=0.334 E(BOND)=84.172 E(ANGL)=42.449 | | E(DIHE)=12.013 E(IMPR)=5.499 E(VDW )=27.079 E(ELEC)=68.775 | | E(HARM)=0.000 E(CDIH)=6.016 E(NCS )=0.000 E(NOE )=9.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3419.498 E(kin)=8052.133 temperature=499.324 | | Etotal =-11471.631 grad(E)=35.608 E(BOND)=2991.853 E(ANGL)=2517.597 | | E(DIHE)=1842.030 E(IMPR)=182.770 E(VDW )=506.280 E(ELEC)=-19596.277 | | E(HARM)=0.000 E(CDIH)=20.489 E(NCS )=0.000 E(NOE )=63.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=434.137 E(kin)=67.633 temperature=4.194 | | Etotal =410.242 grad(E)=0.464 E(BOND)=87.417 E(ANGL)=79.245 | | E(DIHE)=17.436 E(IMPR)=14.796 E(VDW )=211.373 E(ELEC)=535.289 | | E(HARM)=0.000 E(CDIH)=5.633 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 | ------------------------------------------------------------------------------- NBONDS: found 690112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3079.727 E(kin)=8074.281 temperature=500.698 | | Etotal =-11154.008 grad(E)=35.711 E(BOND)=3086.305 E(ANGL)=2463.547 | | E(DIHE)=1823.053 E(IMPR)=182.905 E(VDW )=352.219 E(ELEC)=-19148.336 | | E(HARM)=0.000 E(CDIH)=15.126 E(NCS )=0.000 E(NOE )=71.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3093.963 E(kin)=8058.978 temperature=499.749 | | Etotal =-11152.942 grad(E)=35.671 E(BOND)=2964.839 E(ANGL)=2501.016 | | E(DIHE)=1822.755 E(IMPR)=198.267 E(VDW )=388.865 E(ELEC)=-19119.662 | | E(HARM)=0.000 E(CDIH)=20.453 E(NCS )=0.000 E(NOE )=70.526 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.411 E(kin)=54.607 temperature=3.386 | | Etotal =61.922 grad(E)=0.270 E(BOND)=82.305 E(ANGL)=51.645 | | E(DIHE)=9.888 E(IMPR)=7.568 E(VDW )=33.725 E(ELEC)=80.435 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=9.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3408.997 E(kin)=8052.354 temperature=499.338 | | Etotal =-11461.351 grad(E)=35.610 E(BOND)=2990.982 E(ANGL)=2517.062 | | E(DIHE)=1841.408 E(IMPR)=183.270 E(VDW )=502.492 E(ELEC)=-19580.903 | | E(HARM)=0.000 E(CDIH)=20.488 E(NCS )=0.000 E(NOE )=63.849 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=430.983 E(kin)=67.263 temperature=4.171 | | Etotal =407.631 grad(E)=0.459 E(BOND)=87.388 E(ANGL)=78.560 | | E(DIHE)=17.577 E(IMPR)=14.873 E(VDW )=209.056 E(ELEC)=533.471 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=8.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3150.881 E(kin)=8107.235 temperature=502.741 | | Etotal =-11258.116 grad(E)=35.389 E(BOND)=3053.615 E(ANGL)=2389.224 | | E(DIHE)=1818.933 E(IMPR)=198.790 E(VDW )=355.863 E(ELEC)=-19172.520 | | E(HARM)=0.000 E(CDIH)=29.843 E(NCS )=0.000 E(NOE )=68.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3152.549 E(kin)=8071.421 temperature=500.521 | | Etotal =-11223.970 grad(E)=35.690 E(BOND)=2958.324 E(ANGL)=2472.932 | | E(DIHE)=1824.868 E(IMPR)=192.353 E(VDW )=393.113 E(ELEC)=-19151.396 | | E(HARM)=0.000 E(CDIH)=22.049 E(NCS )=0.000 E(NOE )=63.787 | | 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)=37.005 E(kin)=47.484 temperature=2.945 | | Etotal =52.308 grad(E)=0.237 E(BOND)=68.614 E(ANGL)=52.480 | | E(DIHE)=16.400 E(IMPR)=5.899 E(VDW )=26.928 E(ELEC)=66.106 | | E(HARM)=0.000 E(CDIH)=6.249 E(NCS )=0.000 E(NOE )=6.830 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-3400.983 E(kin)=8052.950 temperature=499.375 | | Etotal =-11453.933 grad(E)=35.613 E(BOND)=2989.961 E(ANGL)=2515.683 | | E(DIHE)=1840.891 E(IMPR)=183.554 E(VDW )=499.074 E(ELEC)=-19567.481 | | E(HARM)=0.000 E(CDIH)=20.536 E(NCS )=0.000 E(NOE )=63.847 | | 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 1600 steps ----------------------- | E(kin)+E(total)=426.586 E(kin)=66.816 temperature=4.143 | | Etotal =403.438 grad(E)=0.454 E(BOND)=87.048 E(ANGL)=78.255 | | E(DIHE)=17.776 E(IMPR)=14.760 E(VDW )=206.697 E(ELEC)=530.490 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=8.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3019.173 E(kin)=8031.555 temperature=498.048 | | Etotal =-11050.727 grad(E)=36.068 E(BOND)=3060.487 E(ANGL)=2470.144 | | E(DIHE)=1813.323 E(IMPR)=202.615 E(VDW )=399.188 E(ELEC)=-19087.655 | | E(HARM)=0.000 E(CDIH)=27.760 E(NCS )=0.000 E(NOE )=63.411 | | 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)=-3082.571 E(kin)=8046.432 temperature=498.971 | | Etotal =-11129.003 grad(E)=35.843 E(BOND)=2969.965 E(ANGL)=2472.999 | | E(DIHE)=1817.879 E(IMPR)=188.352 E(VDW )=383.626 E(ELEC)=-19045.203 | | E(HARM)=0.000 E(CDIH)=22.473 E(NCS )=0.000 E(NOE )=60.906 | | 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)=72.458 E(kin)=54.733 temperature=3.394 | | Etotal =88.220 grad(E)=0.290 E(BOND)=70.320 E(ANGL)=37.118 | | E(DIHE)=9.718 E(IMPR)=8.980 E(VDW )=25.641 E(ELEC)=60.757 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=7.003 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3391.334 E(kin)=8052.752 temperature=499.363 | | Etotal =-11444.086 grad(E)=35.620 E(BOND)=2989.356 E(ANGL)=2514.390 | | E(DIHE)=1840.194 E(IMPR)=183.699 E(VDW )=495.576 E(ELEC)=-19551.654 | | E(HARM)=0.000 E(CDIH)=20.595 E(NCS )=0.000 E(NOE )=63.758 | | 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 1650 steps ----------------------- | E(kin)+E(total)=423.792 E(kin)=66.492 temperature=4.123 | | Etotal =401.458 grad(E)=0.451 E(BOND)=86.656 E(ANGL)=77.676 | | E(DIHE)=18.023 E(IMPR)=14.642 E(VDW )=204.549 E(ELEC)=530.112 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=8.853 | | 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 689096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3017.771 E(kin)=8127.562 temperature=504.002 | | Etotal =-11145.333 grad(E)=36.004 E(BOND)=2997.506 E(ANGL)=2495.215 | | E(DIHE)=1806.722 E(IMPR)=181.392 E(VDW )=305.082 E(ELEC)=-19023.405 | | E(HARM)=0.000 E(CDIH)=24.551 E(NCS )=0.000 E(NOE )=67.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3038.254 E(kin)=8066.119 temperature=500.192 | | Etotal =-11104.373 grad(E)=35.901 E(BOND)=2968.665 E(ANGL)=2477.710 | | E(DIHE)=1809.492 E(IMPR)=189.242 E(VDW )=288.013 E(ELEC)=-18928.325 | | E(HARM)=0.000 E(CDIH)=23.684 E(NCS )=0.000 E(NOE )=67.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.557 E(kin)=48.584 temperature=3.013 | | Etotal =50.864 grad(E)=0.151 E(BOND)=58.704 E(ANGL)=41.621 | | E(DIHE)=6.610 E(IMPR)=6.501 E(VDW )=42.170 E(ELEC)=62.848 | | E(HARM)=0.000 E(CDIH)=6.134 E(NCS )=0.000 E(NOE )=6.254 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-3380.949 E(kin)=8053.146 temperature=499.387 | | Etotal =-11434.095 grad(E)=35.628 E(BOND)=2988.747 E(ANGL)=2513.311 | | E(DIHE)=1839.291 E(IMPR)=183.862 E(VDW )=489.471 E(ELEC)=-19533.321 | | E(HARM)=0.000 E(CDIH)=20.686 E(NCS )=0.000 E(NOE )=63.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=421.782 E(kin)=66.073 temperature=4.097 | | Etotal =399.748 grad(E)=0.448 E(BOND)=86.035 E(ANGL)=77.107 | | E(DIHE)=18.533 E(IMPR)=14.498 E(VDW )=204.675 E(ELEC)=532.880 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=8.806 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2995.006 E(kin)=8069.124 temperature=500.378 | | Etotal =-11064.131 grad(E)=36.033 E(BOND)=2986.162 E(ANGL)=2480.531 | | E(DIHE)=1814.529 E(IMPR)=185.733 E(VDW )=268.374 E(ELEC)=-18884.388 | | E(HARM)=0.000 E(CDIH)=25.210 E(NCS )=0.000 E(NOE )=59.718 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3076.371 E(kin)=8058.420 temperature=499.714 | | Etotal =-11134.791 grad(E)=35.848 E(BOND)=2952.530 E(ANGL)=2457.979 | | E(DIHE)=1806.907 E(IMPR)=193.125 E(VDW )=304.505 E(ELEC)=-18930.963 | | E(HARM)=0.000 E(CDIH)=22.898 E(NCS )=0.000 E(NOE )=58.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.328 E(kin)=63.646 temperature=3.947 | | Etotal =73.804 grad(E)=0.188 E(BOND)=73.773 E(ANGL)=34.477 | | E(DIHE)=4.273 E(IMPR)=5.438 E(VDW )=37.014 E(ELEC)=74.291 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=5.549 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-3372.247 E(kin)=8053.296 temperature=499.397 | | Etotal =-11425.543 grad(E)=35.634 E(BOND)=2987.712 E(ANGL)=2511.730 | | E(DIHE)=1838.366 E(IMPR)=184.127 E(VDW )=484.186 E(ELEC)=-19516.111 | | E(HARM)=0.000 E(CDIH)=20.749 E(NCS )=0.000 E(NOE )=63.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=418.862 E(kin)=66.011 temperature=4.093 | | Etotal =397.335 grad(E)=0.444 E(BOND)=85.921 E(ANGL)=76.776 | | E(DIHE)=19.060 E(IMPR)=14.402 E(VDW )=204.166 E(ELEC)=534.861 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=8.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3078.925 E(kin)=8068.201 temperature=500.321 | | Etotal =-11147.126 grad(E)=35.953 E(BOND)=2928.730 E(ANGL)=2506.489 | | E(DIHE)=1804.672 E(IMPR)=200.643 E(VDW )=394.039 E(ELEC)=-19049.261 | | E(HARM)=0.000 E(CDIH)=13.399 E(NCS )=0.000 E(NOE )=54.163 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2987.622 E(kin)=8073.621 temperature=500.657 | | Etotal =-11061.243 grad(E)=35.915 E(BOND)=2965.403 E(ANGL)=2519.509 | | E(DIHE)=1829.410 E(IMPR)=191.208 E(VDW )=347.447 E(ELEC)=-18990.469 | | E(HARM)=0.000 E(CDIH)=21.488 E(NCS )=0.000 E(NOE )=54.761 | | 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)=37.907 E(kin)=41.388 temperature=2.567 | | Etotal =63.230 grad(E)=0.196 E(BOND)=64.132 E(ANGL)=30.694 | | E(DIHE)=11.979 E(IMPR)=10.373 E(VDW )=30.245 E(ELEC)=74.485 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=7.449 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-3361.563 E(kin)=8053.861 temperature=499.432 | | Etotal =-11415.424 grad(E)=35.642 E(BOND)=2987.092 E(ANGL)=2511.946 | | E(DIHE)=1838.117 E(IMPR)=184.324 E(VDW )=480.388 E(ELEC)=-19501.509 | | E(HARM)=0.000 E(CDIH)=20.770 E(NCS )=0.000 E(NOE )=63.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=417.860 E(kin)=65.537 temperature=4.064 | | Etotal =396.465 grad(E)=0.442 E(BOND)=85.470 E(ANGL)=75.886 | | E(DIHE)=18.957 E(IMPR)=14.353 E(VDW )=202.624 E(ELEC)=534.552 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=8.868 | | 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 692249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3067.472 E(kin)=8009.354 temperature=496.672 | | Etotal =-11076.825 grad(E)=36.123 E(BOND)=2974.404 E(ANGL)=2484.941 | | E(DIHE)=1835.448 E(IMPR)=186.782 E(VDW )=305.959 E(ELEC)=-18932.780 | | E(HARM)=0.000 E(CDIH)=8.645 E(NCS )=0.000 E(NOE )=59.776 | | 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)=-3112.260 E(kin)=8059.709 temperature=499.794 | | Etotal =-11171.969 grad(E)=35.752 E(BOND)=2943.061 E(ANGL)=2503.028 | | E(DIHE)=1799.639 E(IMPR)=188.921 E(VDW )=365.321 E(ELEC)=-19052.358 | | E(HARM)=0.000 E(CDIH)=18.751 E(NCS )=0.000 E(NOE )=61.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.528 E(kin)=41.391 temperature=2.567 | | Etotal =48.065 grad(E)=0.198 E(BOND)=70.386 E(ANGL)=42.084 | | E(DIHE)=16.300 E(IMPR)=7.756 E(VDW )=24.834 E(ELEC)=63.635 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=5.296 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-3354.825 E(kin)=8054.019 temperature=499.441 | | Etotal =-11408.844 grad(E)=35.645 E(BOND)=2985.902 E(ANGL)=2511.705 | | E(DIHE)=1837.077 E(IMPR)=184.448 E(VDW )=477.278 E(ELEC)=-19489.370 | | E(HARM)=0.000 E(CDIH)=20.715 E(NCS )=0.000 E(NOE )=63.400 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=414.172 E(kin)=65.010 temperature=4.031 | | Etotal =393.138 grad(E)=0.437 E(BOND)=85.396 E(ANGL)=75.186 | | E(DIHE)=19.894 E(IMPR)=14.234 E(VDW )=200.777 E(ELEC)=532.388 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=8.795 | | 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 694288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3026.992 E(kin)=8088.591 temperature=501.585 | | Etotal =-11115.583 grad(E)=36.085 E(BOND)=2929.033 E(ANGL)=2477.991 | | E(DIHE)=1851.084 E(IMPR)=187.262 E(VDW )=351.891 E(ELEC)=-18993.281 | | E(HARM)=0.000 E(CDIH)=14.784 E(NCS )=0.000 E(NOE )=65.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3059.782 E(kin)=8060.830 temperature=499.864 | | Etotal =-11120.612 grad(E)=35.794 E(BOND)=2953.757 E(ANGL)=2452.915 | | E(DIHE)=1841.562 E(IMPR)=188.683 E(VDW )=336.798 E(ELEC)=-18977.257 | | E(HARM)=0.000 E(CDIH)=20.056 E(NCS )=0.000 E(NOE )=62.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.238 E(kin)=46.172 temperature=2.863 | | Etotal =50.274 grad(E)=0.184 E(BOND)=68.925 E(ANGL)=27.679 | | E(DIHE)=12.378 E(IMPR)=4.378 E(VDW )=30.129 E(ELEC)=63.121 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=6.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3347.061 E(kin)=8054.198 temperature=499.452 | | Etotal =-11401.259 grad(E)=35.649 E(BOND)=2985.057 E(ANGL)=2510.158 | | E(DIHE)=1837.195 E(IMPR)=184.560 E(VDW )=473.581 E(ELEC)=-19475.894 | | E(HARM)=0.000 E(CDIH)=20.698 E(NCS )=0.000 E(NOE )=63.387 | | 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 1900 steps ----------------------- | E(kin)+E(total)=411.430 E(kin)=64.594 temperature=4.006 | | Etotal =390.750 grad(E)=0.433 E(BOND)=85.159 E(ANGL)=74.919 | | E(DIHE)=19.746 E(IMPR)=14.080 E(VDW )=199.450 E(ELEC)=531.792 | | E(HARM)=0.000 E(CDIH)=5.689 E(NCS )=0.000 E(NOE )=8.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3119.999 E(kin)=8088.713 temperature=501.593 | | Etotal =-11208.712 grad(E)=35.729 E(BOND)=2882.007 E(ANGL)=2505.651 | | E(DIHE)=1832.956 E(IMPR)=205.044 E(VDW )=422.513 E(ELEC)=-19137.094 | | E(HARM)=0.000 E(CDIH)=18.249 E(NCS )=0.000 E(NOE )=61.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3083.828 E(kin)=8073.610 temperature=500.656 | | Etotal =-11157.438 grad(E)=35.760 E(BOND)=2940.679 E(ANGL)=2463.416 | | E(DIHE)=1844.389 E(IMPR)=195.510 E(VDW )=364.616 E(ELEC)=-19045.645 | | E(HARM)=0.000 E(CDIH)=21.741 E(NCS )=0.000 E(NOE )=57.856 | | 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)=30.520 E(kin)=33.918 temperature=2.103 | | Etotal =44.658 grad(E)=0.235 E(BOND)=62.572 E(ANGL)=34.083 | | E(DIHE)=9.119 E(IMPR)=5.288 E(VDW )=27.428 E(ELEC)=74.401 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=7.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3340.311 E(kin)=8054.696 temperature=499.483 | | Etotal =-11395.007 grad(E)=35.652 E(BOND)=2983.919 E(ANGL)=2508.960 | | E(DIHE)=1837.379 E(IMPR)=184.840 E(VDW )=470.787 E(ELEC)=-19464.862 | | E(HARM)=0.000 E(CDIH)=20.724 E(NCS )=0.000 E(NOE )=63.245 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=408.276 E(kin)=64.064 temperature=3.973 | | Etotal =387.694 grad(E)=0.430 E(BOND)=84.946 E(ANGL)=74.521 | | E(DIHE)=19.579 E(IMPR)=14.031 E(VDW )=197.677 E(ELEC)=529.451 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=8.772 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 697022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3121.287 E(kin)=8058.259 temperature=499.704 | | Etotal =-11179.547 grad(E)=35.639 E(BOND)=2843.029 E(ANGL)=2566.933 | | E(DIHE)=1827.384 E(IMPR)=193.941 E(VDW )=494.463 E(ELEC)=-19186.138 | | E(HARM)=0.000 E(CDIH)=23.238 E(NCS )=0.000 E(NOE )=57.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3147.364 E(kin)=8062.089 temperature=499.942 | | Etotal =-11209.453 grad(E)=35.682 E(BOND)=2936.532 E(ANGL)=2479.350 | | E(DIHE)=1832.135 E(IMPR)=204.359 E(VDW )=381.199 E(ELEC)=-19121.989 | | E(HARM)=0.000 E(CDIH)=17.817 E(NCS )=0.000 E(NOE )=61.144 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.327 E(kin)=38.085 temperature=2.362 | | Etotal =39.676 grad(E)=0.170 E(BOND)=65.400 E(ANGL)=53.074 | | E(DIHE)=8.299 E(IMPR)=3.400 E(VDW )=63.797 E(ELEC)=72.569 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=8.098 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3335.488 E(kin)=8054.881 temperature=499.495 | | Etotal =-11390.368 grad(E)=35.653 E(BOND)=2982.734 E(ANGL)=2508.219 | | E(DIHE)=1837.248 E(IMPR)=185.328 E(VDW )=468.548 E(ELEC)=-19456.290 | | E(HARM)=0.000 E(CDIH)=20.652 E(NCS )=0.000 E(NOE )=63.192 | | 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 2000 steps ----------------------- | E(kin)+E(total)=404.273 E(kin)=63.555 temperature=3.941 | | Etotal =383.963 grad(E)=0.425 E(BOND)=84.835 E(ANGL)=74.205 | | E(DIHE)=19.394 E(IMPR)=14.196 E(VDW )=195.951 E(ELEC)=525.650 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=8.762 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5410 SELRPN: 0 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/ps] : -0.00571 -0.03845 0.04554 ang. mom. [amu A/ps] : 41076.36214-348796.79069 123746.81758 kin. ener. [Kcal/mol] : 1.15904 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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 14498 exclusions, 5050 interactions(1-4) and 9448 GB exclusions NBONDS: found 697861 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)=-354.689 E(kin)=8057.052 temperature=499.629 | | Etotal =-8411.741 grad(E)=45.809 E(BOND)=4248.328 E(ANGL)=2633.607 | | E(DIHE)=3045.641 E(IMPR)=271.518 E(VDW )=494.463 E(ELEC)=-19186.138 | | E(HARM)=0.000 E(CDIH)=23.238 E(NCS )=0.000 E(NOE )=57.604 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 698103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1836.790 E(kin)=8057.870 temperature=499.680 | | Etotal =-9894.661 grad(E)=39.564 E(BOND)=3034.519 E(ANGL)=2504.560 | | E(DIHE)=2906.089 E(IMPR)=249.821 E(VDW )=482.953 E(ELEC)=-19163.912 | | E(HARM)=0.000 E(CDIH)=23.170 E(NCS )=0.000 E(NOE )=68.138 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1486.409 E(kin)=8234.830 temperature=510.654 | | Etotal =-9721.239 grad(E)=40.025 E(BOND)=3157.245 E(ANGL)=2487.972 | | E(DIHE)=2954.134 E(IMPR)=253.258 E(VDW )=482.548 E(ELEC)=-19150.919 | | E(HARM)=0.000 E(CDIH)=25.111 E(NCS )=0.000 E(NOE )=69.411 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=365.477 E(kin)=243.222 temperature=15.083 | | Etotal =249.738 grad(E)=1.374 E(BOND)=180.284 E(ANGL)=89.131 | | E(DIHE)=34.065 E(IMPR)=8.457 E(VDW )=33.137 E(ELEC)=68.173 | | E(HARM)=0.000 E(CDIH)=8.047 E(NCS )=0.000 E(NOE )=3.917 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 698396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1862.786 E(kin)=8035.604 temperature=498.299 | | Etotal =-9898.390 grad(E)=39.575 E(BOND)=3027.916 E(ANGL)=2406.534 | | E(DIHE)=2934.062 E(IMPR)=237.506 E(VDW )=279.706 E(ELEC)=-18856.890 | | E(HARM)=0.000 E(CDIH)=14.694 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1870.415 E(kin)=8066.635 temperature=500.224 | | Etotal =-9937.050 grad(E)=39.419 E(BOND)=3067.759 E(ANGL)=2399.312 | | E(DIHE)=2920.525 E(IMPR)=240.189 E(VDW )=401.195 E(ELEC)=-19056.415 | | E(HARM)=0.000 E(CDIH)=22.768 E(NCS )=0.000 E(NOE )=67.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.968 E(kin)=63.377 temperature=3.930 | | Etotal =63.720 grad(E)=0.380 E(BOND)=73.300 E(ANGL)=49.344 | | E(DIHE)=13.777 E(IMPR)=6.947 E(VDW )=67.749 E(ELEC)=109.742 | | E(HARM)=0.000 E(CDIH)=7.127 E(NCS )=0.000 E(NOE )=5.372 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1678.412 E(kin)=8150.732 temperature=505.439 | | Etotal =-9829.145 grad(E)=39.722 E(BOND)=3112.502 E(ANGL)=2443.642 | | E(DIHE)=2937.329 E(IMPR)=246.724 E(VDW )=441.871 E(ELEC)=-19103.667 | | E(HARM)=0.000 E(CDIH)=23.939 E(NCS )=0.000 E(NOE )=68.515 | | 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 100 steps ----------------------- | E(kin)+E(total)=322.200 E(kin)=196.619 temperature=12.193 | | Etotal =211.798 grad(E)=1.052 E(BOND)=144.705 E(ANGL)=84.586 | | E(DIHE)=30.943 E(IMPR)=10.129 E(VDW )=67.071 E(ELEC)=102.850 | | E(HARM)=0.000 E(CDIH)=7.691 E(NCS )=0.000 E(NOE )=4.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1871.298 E(kin)=8165.124 temperature=506.331 | | Etotal =-10036.423 grad(E)=38.658 E(BOND)=2937.926 E(ANGL)=2412.099 | | E(DIHE)=2881.790 E(IMPR)=229.091 E(VDW )=341.785 E(ELEC)=-18915.512 | | E(HARM)=0.000 E(CDIH)=14.756 E(NCS )=0.000 E(NOE )=61.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1845.387 E(kin)=8065.187 temperature=500.134 | | Etotal =-9910.574 grad(E)=39.274 E(BOND)=3051.872 E(ANGL)=2440.488 | | E(DIHE)=2922.501 E(IMPR)=232.554 E(VDW )=339.258 E(ELEC)=-18985.637 | | E(HARM)=0.000 E(CDIH)=23.430 E(NCS )=0.000 E(NOE )=64.960 | | 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)=19.798 E(kin)=53.357 temperature=3.309 | | Etotal =58.255 grad(E)=0.355 E(BOND)=65.225 E(ANGL)=58.967 | | E(DIHE)=20.497 E(IMPR)=10.626 E(VDW )=39.066 E(ELEC)=62.106 | | E(HARM)=0.000 E(CDIH)=8.208 E(NCS )=0.000 E(NOE )=5.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1734.071 E(kin)=8122.217 temperature=503.670 | | Etotal =-9856.288 grad(E)=39.573 E(BOND)=3092.292 E(ANGL)=2442.591 | | E(DIHE)=2932.387 E(IMPR)=242.000 E(VDW )=407.667 E(ELEC)=-19064.324 | | E(HARM)=0.000 E(CDIH)=23.770 E(NCS )=0.000 E(NOE )=67.330 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=274.836 E(kin)=168.368 temperature=10.441 | | Etotal =180.306 grad(E)=0.908 E(BOND)=127.259 E(ANGL)=77.014 | | E(DIHE)=28.762 E(IMPR)=12.274 E(VDW )=76.470 E(ELEC)=106.928 | | E(HARM)=0.000 E(CDIH)=7.871 E(NCS )=0.000 E(NOE )=5.207 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 695784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1932.098 E(kin)=8056.777 temperature=499.612 | | Etotal =-9988.874 grad(E)=38.996 E(BOND)=2899.244 E(ANGL)=2423.606 | | E(DIHE)=2899.657 E(IMPR)=215.864 E(VDW )=390.584 E(ELEC)=-18919.256 | | E(HARM)=0.000 E(CDIH)=19.981 E(NCS )=0.000 E(NOE )=81.446 | | 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)=-1936.061 E(kin)=8069.953 temperature=500.429 | | Etotal =-10006.014 grad(E)=39.148 E(BOND)=3033.270 E(ANGL)=2419.535 | | E(DIHE)=2889.311 E(IMPR)=224.485 E(VDW )=427.976 E(ELEC)=-19087.665 | | E(HARM)=0.000 E(CDIH)=22.949 E(NCS )=0.000 E(NOE )=64.126 | | 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)=22.621 E(kin)=64.094 temperature=3.975 | | Etotal =66.320 grad(E)=0.458 E(BOND)=78.034 E(ANGL)=53.385 | | E(DIHE)=9.040 E(IMPR)=8.054 E(VDW )=24.999 E(ELEC)=69.416 | | E(HARM)=0.000 E(CDIH)=6.995 E(NCS )=0.000 E(NOE )=6.966 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1784.568 E(kin)=8109.151 temperature=502.860 | | Etotal =-9893.719 grad(E)=39.466 E(BOND)=3077.536 E(ANGL)=2436.827 | | E(DIHE)=2921.618 E(IMPR)=237.621 E(VDW )=412.744 E(ELEC)=-19070.159 | | E(HARM)=0.000 E(CDIH)=23.564 E(NCS )=0.000 E(NOE )=66.529 | | 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)=253.829 E(kin)=150.997 temperature=9.364 | | Etotal =172.295 grad(E)=0.840 E(BOND)=119.673 E(ANGL)=72.529 | | E(DIHE)=31.445 E(IMPR)=13.665 E(VDW )=67.966 E(ELEC)=99.408 | | E(HARM)=0.000 E(CDIH)=7.669 E(NCS )=0.000 E(NOE )=5.865 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/ps] : 0.01003 -0.02655 -0.00611 ang. mom. [amu A/ps] : 15634.27731 217153.25080-183104.27180 kin. ener. [Kcal/mol] : 0.27244 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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)=-2321.972 E(kin)=7579.513 temperature=470.017 | | Etotal =-9901.486 grad(E)=38.329 E(BOND)=2832.253 E(ANGL)=2491.640 | | E(DIHE)=2899.657 E(IMPR)=302.209 E(VDW )=390.584 E(ELEC)=-18919.256 | | E(HARM)=0.000 E(CDIH)=19.981 E(NCS )=0.000 E(NOE )=81.446 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2687.784 E(kin)=7767.961 temperature=481.702 | | Etotal =-10455.745 grad(E)=36.376 E(BOND)=2575.783 E(ANGL)=2306.035 | | E(DIHE)=2860.594 E(IMPR)=285.313 E(VDW )=343.920 E(ELEC)=-18897.637 | | E(HARM)=0.000 E(CDIH)=17.629 E(NCS )=0.000 E(NOE )=52.617 | | 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)=-2594.190 E(kin)=7706.154 temperature=477.870 | | Etotal =-10300.343 grad(E)=36.549 E(BOND)=2745.441 E(ANGL)=2285.274 | | E(DIHE)=2880.206 E(IMPR)=286.175 E(VDW )=394.048 E(ELEC)=-18976.286 | | E(HARM)=0.000 E(CDIH)=19.345 E(NCS )=0.000 E(NOE )=65.453 | | 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 50 steps ----------------------- | E(kin)+E(total)=83.914 E(kin)=93.216 temperature=5.780 | | Etotal =87.336 grad(E)=0.443 E(BOND)=87.349 E(ANGL)=62.680 | | E(DIHE)=12.288 E(IMPR)=4.194 E(VDW )=38.777 E(ELEC)=73.926 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=8.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2570.295 E(kin)=7677.548 temperature=476.096 | | Etotal =-10247.844 grad(E)=36.621 E(BOND)=2741.189 E(ANGL)=2256.434 | | E(DIHE)=2881.785 E(IMPR)=250.195 E(VDW )=262.825 E(ELEC)=-18726.839 | | E(HARM)=0.000 E(CDIH)=20.372 E(NCS )=0.000 E(NOE )=66.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2701.833 E(kin)=7643.926 temperature=474.011 | | Etotal =-10345.760 grad(E)=36.388 E(BOND)=2719.097 E(ANGL)=2281.478 | | E(DIHE)=2885.813 E(IMPR)=256.932 E(VDW )=320.567 E(ELEC)=-18896.765 | | E(HARM)=0.000 E(CDIH)=23.514 E(NCS )=0.000 E(NOE )=63.605 | | 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)=67.733 E(kin)=76.718 temperature=4.757 | | Etotal =106.776 grad(E)=0.375 E(BOND)=74.480 E(ANGL)=43.457 | | E(DIHE)=16.059 E(IMPR)=8.196 E(VDW )=51.092 E(ELEC)=134.630 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=5.092 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2648.012 E(kin)=7675.040 temperature=475.940 | | Etotal =-10323.052 grad(E)=36.468 E(BOND)=2732.269 E(ANGL)=2283.376 | | E(DIHE)=2883.010 E(IMPR)=271.553 E(VDW )=357.308 E(ELEC)=-18936.526 | | E(HARM)=0.000 E(CDIH)=21.430 E(NCS )=0.000 E(NOE )=64.529 | | 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 100 steps ----------------------- | E(kin)+E(total)=93.335 E(kin)=90.860 temperature=5.634 | | Etotal =100.150 grad(E)=0.419 E(BOND)=82.231 E(ANGL)=53.965 | | E(DIHE)=14.571 E(IMPR)=16.005 E(VDW )=58.369 E(ELEC)=115.655 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=6.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2576.645 E(kin)=7766.877 temperature=481.635 | | Etotal =-10343.522 grad(E)=36.049 E(BOND)=2702.915 E(ANGL)=2212.783 | | E(DIHE)=2916.794 E(IMPR)=248.704 E(VDW )=307.220 E(ELEC)=-18821.866 | | E(HARM)=0.000 E(CDIH)=24.558 E(NCS )=0.000 E(NOE )=65.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2557.013 E(kin)=7662.078 temperature=475.137 | | Etotal =-10219.092 grad(E)=36.536 E(BOND)=2726.276 E(ANGL)=2263.557 | | E(DIHE)=2887.745 E(IMPR)=247.932 E(VDW )=324.248 E(ELEC)=-18758.426 | | E(HARM)=0.000 E(CDIH)=21.813 E(NCS )=0.000 E(NOE )=67.763 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.212 E(kin)=62.185 temperature=3.856 | | Etotal =68.042 grad(E)=0.342 E(BOND)=66.120 E(ANGL)=40.151 | | E(DIHE)=13.105 E(IMPR)=8.328 E(VDW )=25.972 E(ELEC)=48.927 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=6.829 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2617.679 E(kin)=7670.719 temperature=475.672 | | Etotal =-10288.398 grad(E)=36.491 E(BOND)=2730.271 E(ANGL)=2276.770 | | E(DIHE)=2884.588 E(IMPR)=263.680 E(VDW )=346.288 E(ELEC)=-18877.159 | | E(HARM)=0.000 E(CDIH)=21.558 E(NCS )=0.000 E(NOE )=65.607 | | 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 150 steps ----------------------- | E(kin)+E(total)=89.289 E(kin)=82.644 temperature=5.125 | | Etotal =103.110 grad(E)=0.396 E(BOND)=77.287 E(ANGL)=50.657 | | E(DIHE)=14.275 E(IMPR)=17.830 E(VDW )=52.335 E(ELEC)=129.476 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=6.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2584.548 E(kin)=7672.238 temperature=475.767 | | Etotal =-10256.785 grad(E)=36.494 E(BOND)=2795.435 E(ANGL)=2225.673 | | E(DIHE)=2850.709 E(IMPR)=272.932 E(VDW )=259.984 E(ELEC)=-18758.765 | | E(HARM)=0.000 E(CDIH)=14.453 E(NCS )=0.000 E(NOE )=82.793 | | 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)=-2563.940 E(kin)=7659.498 temperature=474.977 | | Etotal =-10223.439 grad(E)=36.500 E(BOND)=2723.379 E(ANGL)=2257.163 | | E(DIHE)=2893.289 E(IMPR)=260.965 E(VDW )=280.360 E(ELEC)=-18728.871 | | E(HARM)=0.000 E(CDIH)=18.757 E(NCS )=0.000 E(NOE )=71.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.112 E(kin)=50.230 temperature=3.115 | | Etotal =50.674 grad(E)=0.253 E(BOND)=70.466 E(ANGL)=37.648 | | E(DIHE)=24.700 E(IMPR)=6.636 E(VDW )=21.075 E(ELEC)=60.911 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=5.485 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2604.244 E(kin)=7667.914 temperature=475.498 | | Etotal =-10272.158 grad(E)=36.493 E(BOND)=2728.548 E(ANGL)=2271.868 | | E(DIHE)=2886.763 E(IMPR)=263.001 E(VDW )=329.806 E(ELEC)=-18840.087 | | E(HARM)=0.000 E(CDIH)=20.858 E(NCS )=0.000 E(NOE )=67.085 | | 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)=81.376 E(kin)=76.005 temperature=4.713 | | Etotal =96.989 grad(E)=0.365 E(BOND)=75.698 E(ANGL)=48.487 | | E(DIHE)=17.876 E(IMPR)=15.837 E(VDW )=54.592 E(ELEC)=132.754 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=7.115 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/ps] : 0.03731 -0.00726 -0.01355 ang. mom. [amu A/ps] : 242700.48888 37302.27006 -86597.10169 kin. ener. [Kcal/mol] : 0.52630 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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)=-2781.824 E(kin)=7358.732 temperature=456.326 | | Etotal =-10140.557 grad(E)=36.020 E(BOND)=2740.852 E(ANGL)=2287.312 | | E(DIHE)=2850.709 E(IMPR)=382.105 E(VDW )=259.984 E(ELEC)=-18758.765 | | E(HARM)=0.000 E(CDIH)=14.453 E(NCS )=0.000 E(NOE )=82.793 | | 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 691020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3295.146 E(kin)=7277.617 temperature=451.296 | | Etotal =-10572.764 grad(E)=34.800 E(BOND)=2538.428 E(ANGL)=2100.806 | | E(DIHE)=2892.899 E(IMPR)=305.054 E(VDW )=356.760 E(ELEC)=-18854.181 | | E(HARM)=0.000 E(CDIH)=26.313 E(NCS )=0.000 E(NOE )=61.157 | | 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)=-3172.294 E(kin)=7317.036 temperature=453.740 | | Etotal =-10489.330 grad(E)=34.787 E(BOND)=2535.098 E(ANGL)=2162.278 | | E(DIHE)=2878.654 E(IMPR)=317.339 E(VDW )=345.078 E(ELEC)=-18817.560 | | E(HARM)=0.000 E(CDIH)=18.040 E(NCS )=0.000 E(NOE )=71.744 | | 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)=143.642 E(kin)=67.791 temperature=4.204 | | Etotal =96.122 grad(E)=0.295 E(BOND)=63.074 E(ANGL)=51.185 | | E(DIHE)=14.822 E(IMPR)=18.034 E(VDW )=45.709 E(ELEC)=65.030 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=5.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3512.195 E(kin)=7208.719 temperature=447.023 | | Etotal =-10720.913 grad(E)=34.398 E(BOND)=2564.188 E(ANGL)=2067.551 | | E(DIHE)=2878.659 E(IMPR)=287.180 E(VDW )=307.478 E(ELEC)=-18919.316 | | E(HARM)=0.000 E(CDIH)=25.969 E(NCS )=0.000 E(NOE )=67.377 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3395.363 E(kin)=7281.652 temperature=451.546 | | Etotal =-10677.015 grad(E)=34.468 E(BOND)=2495.630 E(ANGL)=2096.037 | | E(DIHE)=2870.698 E(IMPR)=289.440 E(VDW )=336.892 E(ELEC)=-18850.553 | | E(HARM)=0.000 E(CDIH)=19.405 E(NCS )=0.000 E(NOE )=65.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.109 E(kin)=54.126 temperature=3.356 | | Etotal =93.822 grad(E)=0.331 E(BOND)=55.356 E(ANGL)=35.011 | | E(DIHE)=7.401 E(IMPR)=13.028 E(VDW )=19.612 E(ELEC)=50.162 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=8.072 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3283.829 E(kin)=7299.344 temperature=452.643 | | Etotal =-10583.172 grad(E)=34.627 E(BOND)=2515.364 E(ANGL)=2129.158 | | E(DIHE)=2874.676 E(IMPR)=303.389 E(VDW )=340.985 E(ELEC)=-18834.057 | | E(HARM)=0.000 E(CDIH)=18.722 E(NCS )=0.000 E(NOE )=68.591 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.404 E(kin)=63.840 temperature=3.959 | | Etotal =133.519 grad(E)=0.352 E(BOND)=62.536 E(ANGL)=54.953 | | E(DIHE)=12.371 E(IMPR)=21.025 E(VDW )=35.408 E(ELEC)=60.372 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=7.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3479.232 E(kin)=7311.795 temperature=453.415 | | Etotal =-10791.027 grad(E)=33.916 E(BOND)=2503.214 E(ANGL)=2096.361 | | E(DIHE)=2848.068 E(IMPR)=281.046 E(VDW )=371.082 E(ELEC)=-18974.149 | | E(HARM)=0.000 E(CDIH)=18.441 E(NCS )=0.000 E(NOE )=64.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3456.302 E(kin)=7254.505 temperature=449.862 | | Etotal =-10710.807 grad(E)=34.328 E(BOND)=2485.289 E(ANGL)=2122.188 | | E(DIHE)=2871.744 E(IMPR)=279.749 E(VDW )=340.085 E(ELEC)=-18896.361 | | E(HARM)=0.000 E(CDIH)=18.070 E(NCS )=0.000 E(NOE )=68.430 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.793 E(kin)=43.151 temperature=2.676 | | Etotal =44.063 grad(E)=0.235 E(BOND)=56.076 E(ANGL)=31.831 | | E(DIHE)=11.605 E(IMPR)=6.329 E(VDW )=22.851 E(ELEC)=39.241 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=3.983 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3341.320 E(kin)=7284.397 temperature=451.716 | | Etotal =-10625.717 grad(E)=34.528 E(BOND)=2505.339 E(ANGL)=2126.835 | | E(DIHE)=2873.699 E(IMPR)=295.509 E(VDW )=340.685 E(ELEC)=-18854.825 | | E(HARM)=0.000 E(CDIH)=18.505 E(NCS )=0.000 E(NOE )=68.537 | | 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 150 steps ----------------------- | E(kin)+E(total)=154.666 E(kin)=61.519 temperature=3.815 | | Etotal =127.091 grad(E)=0.348 E(BOND)=62.100 E(ANGL)=48.598 | | E(DIHE)=12.200 E(IMPR)=20.791 E(VDW )=31.781 E(ELEC)=61.691 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=6.518 | | 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 690574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3455.070 E(kin)=7262.857 temperature=450.380 | | Etotal =-10717.927 grad(E)=33.996 E(BOND)=2538.874 E(ANGL)=2109.038 | | E(DIHE)=2870.562 E(IMPR)=282.562 E(VDW )=381.776 E(ELEC)=-19001.837 | | E(HARM)=0.000 E(CDIH)=22.736 E(NCS )=0.000 E(NOE )=78.362 | | 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)=-3492.707 E(kin)=7252.416 temperature=449.733 | | Etotal =-10745.123 grad(E)=34.247 E(BOND)=2475.958 E(ANGL)=2128.138 | | E(DIHE)=2860.237 E(IMPR)=294.962 E(VDW )=326.274 E(ELEC)=-18920.229 | | E(HARM)=0.000 E(CDIH)=20.922 E(NCS )=0.000 E(NOE )=68.613 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.798 E(kin)=49.282 temperature=3.056 | | Etotal =56.573 grad(E)=0.278 E(BOND)=52.562 E(ANGL)=34.889 | | E(DIHE)=15.687 E(IMPR)=9.441 E(VDW )=45.357 E(ELEC)=54.957 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=7.952 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3379.166 E(kin)=7276.402 temperature=451.220 | | Etotal =-10655.569 grad(E)=34.458 E(BOND)=2497.994 E(ANGL)=2127.160 | | E(DIHE)=2870.333 E(IMPR)=295.372 E(VDW )=337.082 E(ELEC)=-18871.176 | | E(HARM)=0.000 E(CDIH)=19.109 E(NCS )=0.000 E(NOE )=68.556 | | 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 200 steps ----------------------- | E(kin)+E(total)=149.819 E(kin)=60.311 temperature=3.740 | | Etotal =124.850 grad(E)=0.353 E(BOND)=61.195 E(ANGL)=45.562 | | E(DIHE)=14.392 E(IMPR)=18.615 E(VDW )=36.205 E(ELEC)=66.419 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=6.904 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/ps] : -0.00750 0.01176 0.07682 ang. mom. [amu A/ps] :-118030.97765-154140.06519 31552.66219 kin. ener. [Kcal/mol] : 1.97050 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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)=-3765.014 E(kin)=6826.643 temperature=423.330 | | Etotal =-10591.656 grad(E)=33.651 E(BOND)=2491.926 E(ANGL)=2169.232 | | E(DIHE)=2870.562 E(IMPR)=395.587 E(VDW )=381.776 E(ELEC)=-19001.837 | | E(HARM)=0.000 E(CDIH)=22.736 E(NCS )=0.000 E(NOE )=78.362 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4190.744 E(kin)=6863.102 temperature=425.591 | | Etotal =-11053.845 grad(E)=32.660 E(BOND)=2410.126 E(ANGL)=1953.685 | | E(DIHE)=2845.307 E(IMPR)=313.929 E(VDW )=298.482 E(ELEC)=-18967.614 | | E(HARM)=0.000 E(CDIH)=20.567 E(NCS )=0.000 E(NOE )=71.673 | | 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)=-4041.408 E(kin)=6905.123 temperature=428.197 | | Etotal =-10946.531 grad(E)=33.023 E(BOND)=2348.188 E(ANGL)=2038.984 | | E(DIHE)=2859.419 E(IMPR)=348.000 E(VDW )=325.540 E(ELEC)=-18960.513 | | E(HARM)=0.000 E(CDIH)=20.208 E(NCS )=0.000 E(NOE )=73.642 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.929 E(kin)=55.625 temperature=3.449 | | Etotal =117.362 grad(E)=0.313 E(BOND)=57.040 E(ANGL)=64.522 | | E(DIHE)=12.123 E(IMPR)=24.525 E(VDW )=17.369 E(ELEC)=37.324 | | E(HARM)=0.000 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=5.547 | | 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 688510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4236.495 E(kin)=6774.694 temperature=420.109 | | Etotal =-11011.189 grad(E)=32.862 E(BOND)=2391.432 E(ANGL)=2012.879 | | E(DIHE)=2861.117 E(IMPR)=304.537 E(VDW )=326.241 E(ELEC)=-19006.793 | | E(HARM)=0.000 E(CDIH)=20.385 E(NCS )=0.000 E(NOE )=79.012 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4187.646 E(kin)=6857.597 temperature=425.249 | | Etotal =-11045.243 grad(E)=32.834 E(BOND)=2329.730 E(ANGL)=1991.461 | | E(DIHE)=2862.399 E(IMPR)=313.303 E(VDW )=313.942 E(ELEC)=-18939.218 | | E(HARM)=0.000 E(CDIH)=17.281 E(NCS )=0.000 E(NOE )=65.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.026 E(kin)=48.631 temperature=3.016 | | Etotal =55.150 grad(E)=0.146 E(BOND)=41.414 E(ANGL)=27.025 | | E(DIHE)=6.645 E(IMPR)=7.981 E(VDW )=30.902 E(ELEC)=54.258 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=5.875 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4114.527 E(kin)=6881.360 temperature=426.723 | | Etotal =-10995.887 grad(E)=32.929 E(BOND)=2338.959 E(ANGL)=2015.222 | | E(DIHE)=2860.909 E(IMPR)=330.651 E(VDW )=319.741 E(ELEC)=-18949.866 | | E(HARM)=0.000 E(CDIH)=18.744 E(NCS )=0.000 E(NOE )=69.751 | | 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 100 steps ----------------------- | E(kin)+E(total)=123.694 E(kin)=57.395 temperature=3.559 | | Etotal =104.133 grad(E)=0.262 E(BOND)=50.690 E(ANGL)=54.876 | | E(DIHE)=9.888 E(IMPR)=25.171 E(VDW )=25.728 E(ELEC)=47.769 | | E(HARM)=0.000 E(CDIH)=4.208 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 | ------------------------------------------------------------------------------- NBONDS: found 687607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4263.092 E(kin)=6864.790 temperature=425.696 | | Etotal =-11127.882 grad(E)=32.476 E(BOND)=2272.471 E(ANGL)=1951.952 | | E(DIHE)=2864.543 E(IMPR)=303.989 E(VDW )=225.940 E(ELEC)=-18827.483 | | E(HARM)=0.000 E(CDIH)=15.676 E(NCS )=0.000 E(NOE )=65.030 | | 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)=-4250.059 E(kin)=6859.491 temperature=425.367 | | Etotal =-11109.550 grad(E)=32.719 E(BOND)=2311.268 E(ANGL)=1961.715 | | E(DIHE)=2860.450 E(IMPR)=303.557 E(VDW )=276.770 E(ELEC)=-18906.403 | | E(HARM)=0.000 E(CDIH)=15.748 E(NCS )=0.000 E(NOE )=67.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.636 E(kin)=40.464 temperature=2.509 | | Etotal =52.811 grad(E)=0.189 E(BOND)=51.910 E(ANGL)=36.211 | | E(DIHE)=7.293 E(IMPR)=12.335 E(VDW )=50.787 E(ELEC)=65.488 | | E(HARM)=0.000 E(CDIH)=3.361 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4159.704 E(kin)=6874.070 temperature=426.271 | | Etotal =-11033.775 grad(E)=32.859 E(BOND)=2329.729 E(ANGL)=1997.387 | | E(DIHE)=2860.756 E(IMPR)=321.620 E(VDW )=305.417 E(ELEC)=-18935.378 | | E(HARM)=0.000 E(CDIH)=17.745 E(NCS )=0.000 E(NOE )=68.949 | | 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)=121.679 E(kin)=53.369 temperature=3.309 | | Etotal =105.023 grad(E)=0.260 E(BOND)=52.741 E(ANGL)=55.506 | | E(DIHE)=9.108 E(IMPR)=25.224 E(VDW )=41.369 E(ELEC)=58.057 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=7.069 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 687288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4296.887 E(kin)=6859.541 temperature=425.370 | | Etotal =-11156.428 grad(E)=32.772 E(BOND)=2314.180 E(ANGL)=1976.363 | | E(DIHE)=2845.257 E(IMPR)=298.006 E(VDW )=300.143 E(ELEC)=-18981.160 | | E(HARM)=0.000 E(CDIH)=13.776 E(NCS )=0.000 E(NOE )=77.006 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4240.403 E(kin)=6858.506 temperature=425.306 | | Etotal =-11098.909 grad(E)=32.752 E(BOND)=2314.590 E(ANGL)=1983.885 | | E(DIHE)=2857.486 E(IMPR)=309.634 E(VDW )=294.865 E(ELEC)=-18945.773 | | E(HARM)=0.000 E(CDIH)=17.562 E(NCS )=0.000 E(NOE )=68.842 | | 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)=33.529 E(kin)=46.588 temperature=2.889 | | Etotal =58.112 grad(E)=0.235 E(BOND)=42.703 E(ANGL)=35.173 | | E(DIHE)=9.283 E(IMPR)=7.737 E(VDW )=28.594 E(ELEC)=81.288 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=6.189 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4179.879 E(kin)=6870.179 temperature=426.030 | | Etotal =-11050.058 grad(E)=32.832 E(BOND)=2325.944 E(ANGL)=1994.011 | | E(DIHE)=2859.939 E(IMPR)=318.624 E(VDW )=302.779 E(ELEC)=-18937.977 | | E(HARM)=0.000 E(CDIH)=17.700 E(NCS )=0.000 E(NOE )=68.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.278 E(kin)=52.194 temperature=3.237 | | Etotal =99.559 grad(E)=0.258 E(BOND)=50.844 E(ANGL)=51.518 | | E(DIHE)=9.261 E(IMPR)=22.783 E(VDW )=38.844 E(ELEC)=64.808 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=6.859 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/ps] : -0.00912 0.03162 0.00060 ang. mom. [amu A/ps] : 69162.08281 -69283.33416 57429.79508 kin. ener. [Kcal/mol] : 0.35022 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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)=-4611.301 E(kin)=6415.783 temperature=397.852 | | Etotal =-11027.084 grad(E)=32.498 E(BOND)=2269.847 E(ANGL)=2030.839 | | E(DIHE)=2845.257 E(IMPR)=417.208 E(VDW )=300.143 E(ELEC)=-18981.160 | | E(HARM)=0.000 E(CDIH)=13.776 E(NCS )=0.000 E(NOE )=77.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4967.258 E(kin)=6480.107 temperature=401.841 | | Etotal =-11447.364 grad(E)=31.499 E(BOND)=2154.633 E(ANGL)=1887.413 | | E(DIHE)=2854.200 E(IMPR)=324.106 E(VDW )=283.054 E(ELEC)=-19031.594 | | E(HARM)=0.000 E(CDIH)=15.549 E(NCS )=0.000 E(NOE )=65.275 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4857.423 E(kin)=6494.037 temperature=402.705 | | Etotal =-11351.460 grad(E)=31.760 E(BOND)=2207.049 E(ANGL)=1902.675 | | E(DIHE)=2852.471 E(IMPR)=333.146 E(VDW )=259.311 E(ELEC)=-18991.547 | | E(HARM)=0.000 E(CDIH)=15.801 E(NCS )=0.000 E(NOE )=69.633 | | 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)=101.488 E(kin)=52.688 temperature=3.267 | | Etotal =77.510 grad(E)=0.207 E(BOND)=36.215 E(ANGL)=33.149 | | E(DIHE)=6.337 E(IMPR)=16.054 E(VDW )=24.707 E(ELEC)=20.947 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=6.696 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 688587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5048.242 E(kin)=6432.806 temperature=398.908 | | Etotal =-11481.048 grad(E)=31.890 E(BOND)=2241.023 E(ANGL)=1902.524 | | E(DIHE)=2864.342 E(IMPR)=292.027 E(VDW )=323.113 E(ELEC)=-19184.160 | | E(HARM)=0.000 E(CDIH)=15.743 E(NCS )=0.000 E(NOE )=64.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5027.828 E(kin)=6460.506 temperature=400.625 | | Etotal =-11488.334 grad(E)=31.640 E(BOND)=2188.700 E(ANGL)=1875.709 | | E(DIHE)=2864.209 E(IMPR)=300.372 E(VDW )=306.941 E(ELEC)=-19107.638 | | E(HARM)=0.000 E(CDIH)=19.088 E(NCS )=0.000 E(NOE )=64.287 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.664 E(kin)=24.969 temperature=1.548 | | Etotal =35.689 grad(E)=0.179 E(BOND)=30.239 E(ANGL)=29.304 | | E(DIHE)=11.411 E(IMPR)=8.476 E(VDW )=19.101 E(ELEC)=35.677 | | E(HARM)=0.000 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=7.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4942.625 E(kin)=6477.272 temperature=401.665 | | Etotal =-11419.897 grad(E)=31.700 E(BOND)=2197.874 E(ANGL)=1889.192 | | E(DIHE)=2858.340 E(IMPR)=316.759 E(VDW )=283.126 E(ELEC)=-19049.592 | | E(HARM)=0.000 E(CDIH)=17.444 E(NCS )=0.000 E(NOE )=66.960 | | 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 100 steps ----------------------- | E(kin)+E(total)=113.766 E(kin)=44.506 temperature=2.760 | | Etotal =91.238 grad(E)=0.203 E(BOND)=34.600 E(ANGL)=34.067 | | E(DIHE)=10.937 E(IMPR)=20.816 E(VDW )=32.477 E(ELEC)=65.001 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=7.573 | | 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 690497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5164.949 E(kin)=6440.100 temperature=399.360 | | Etotal =-11605.049 grad(E)=31.667 E(BOND)=2175.373 E(ANGL)=1847.135 | | E(DIHE)=2851.670 E(IMPR)=317.581 E(VDW )=361.662 E(ELEC)=-19235.091 | | E(HARM)=0.000 E(CDIH)=13.556 E(NCS )=0.000 E(NOE )=63.065 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5138.905 E(kin)=6464.403 temperature=400.867 | | Etotal =-11603.307 grad(E)=31.558 E(BOND)=2188.876 E(ANGL)=1837.921 | | E(DIHE)=2853.622 E(IMPR)=300.304 E(VDW )=368.876 E(ELEC)=-19236.276 | | E(HARM)=0.000 E(CDIH)=14.172 E(NCS )=0.000 E(NOE )=69.197 | | 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)=41.890 E(kin)=37.079 temperature=2.299 | | Etotal =43.530 grad(E)=0.161 E(BOND)=34.084 E(ANGL)=31.724 | | E(DIHE)=11.265 E(IMPR)=13.268 E(VDW )=31.967 E(ELEC)=30.345 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=5.906 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5008.052 E(kin)=6472.982 temperature=401.399 | | Etotal =-11481.034 grad(E)=31.652 E(BOND)=2194.875 E(ANGL)=1872.102 | | E(DIHE)=2856.767 E(IMPR)=311.274 E(VDW )=311.709 E(ELEC)=-19111.820 | | E(HARM)=0.000 E(CDIH)=16.354 E(NCS )=0.000 E(NOE )=67.706 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.322 E(kin)=42.610 temperature=2.642 | | Etotal =116.861 grad(E)=0.201 E(BOND)=34.689 E(ANGL)=41.150 | | E(DIHE)=11.269 E(IMPR)=20.192 E(VDW )=51.748 E(ELEC)=104.251 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=7.140 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 692544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5116.113 E(kin)=6464.563 temperature=400.877 | | Etotal =-11580.676 grad(E)=31.619 E(BOND)=2182.682 E(ANGL)=1822.645 | | E(DIHE)=2854.163 E(IMPR)=305.042 E(VDW )=377.467 E(ELEC)=-19211.385 | | E(HARM)=0.000 E(CDIH)=15.134 E(NCS )=0.000 E(NOE )=73.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5159.671 E(kin)=6445.175 temperature=399.675 | | Etotal =-11604.846 grad(E)=31.515 E(BOND)=2179.449 E(ANGL)=1854.134 | | E(DIHE)=2852.586 E(IMPR)=317.797 E(VDW )=391.787 E(ELEC)=-19284.517 | | E(HARM)=0.000 E(CDIH)=17.508 E(NCS )=0.000 E(NOE )=66.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.040 E(kin)=32.954 temperature=2.044 | | Etotal =38.671 grad(E)=0.184 E(BOND)=25.214 E(ANGL)=18.924 | | E(DIHE)=6.766 E(IMPR)=8.864 E(VDW )=16.231 E(ELEC)=42.797 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=3.945 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5045.957 E(kin)=6466.030 temperature=400.968 | | Etotal =-11511.987 grad(E)=31.618 E(BOND)=2191.018 E(ANGL)=1867.610 | | E(DIHE)=2855.722 E(IMPR)=312.905 E(VDW )=331.729 E(ELEC)=-19154.994 | | E(HARM)=0.000 E(CDIH)=16.642 E(NCS )=0.000 E(NOE )=67.382 | | 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 200 steps ----------------------- | E(kin)+E(total)=133.198 E(kin)=42.168 temperature=2.615 | | Etotal =116.149 grad(E)=0.206 E(BOND)=33.257 E(ANGL)=37.684 | | E(DIHE)=10.487 E(IMPR)=18.260 E(VDW )=57.241 E(ELEC)=119.169 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=6.515 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/ps] : 0.01702 -0.03856 -0.03789 ang. mom. [amu A/ps] : 199535.71545-137731.34843 228163.42063 kin. ener. [Kcal/mol] : 1.03822 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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)=-5341.055 E(kin)=6103.007 temperature=378.456 | | Etotal =-11444.062 grad(E)=31.454 E(BOND)=2144.989 E(ANGL)=1874.934 | | E(DIHE)=2854.163 E(IMPR)=427.059 E(VDW )=377.467 E(ELEC)=-19211.385 | | E(HARM)=0.000 E(CDIH)=15.134 E(NCS )=0.000 E(NOE )=73.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5934.248 E(kin)=6049.473 temperature=375.137 | | Etotal =-11983.720 grad(E)=30.260 E(BOND)=2046.051 E(ANGL)=1691.807 | | E(DIHE)=2862.178 E(IMPR)=350.048 E(VDW )=413.465 E(ELEC)=-19436.524 | | E(HARM)=0.000 E(CDIH)=18.920 E(NCS )=0.000 E(NOE )=70.335 | | 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)=-5712.525 E(kin)=6117.799 temperature=379.374 | | Etotal =-11830.324 grad(E)=30.502 E(BOND)=2083.643 E(ANGL)=1758.272 | | E(DIHE)=2864.604 E(IMPR)=342.761 E(VDW )=391.702 E(ELEC)=-19354.281 | | E(HARM)=0.000 E(CDIH)=15.629 E(NCS )=0.000 E(NOE )=67.348 | | 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)=189.616 E(kin)=57.315 temperature=3.554 | | Etotal =165.910 grad(E)=0.306 E(BOND)=48.123 E(ANGL)=44.291 | | E(DIHE)=8.380 E(IMPR)=22.980 E(VDW )=22.194 E(ELEC)=118.619 | | E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=4.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6064.753 E(kin)=6060.224 temperature=375.803 | | Etotal =-12124.977 grad(E)=30.062 E(BOND)=2065.477 E(ANGL)=1730.825 | | E(DIHE)=2852.780 E(IMPR)=309.282 E(VDW )=321.820 E(ELEC)=-19488.340 | | E(HARM)=0.000 E(CDIH)=10.341 E(NCS )=0.000 E(NOE )=72.839 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5962.308 E(kin)=6064.270 temperature=376.054 | | Etotal =-12026.578 grad(E)=30.227 E(BOND)=2057.730 E(ANGL)=1710.763 | | E(DIHE)=2859.311 E(IMPR)=327.837 E(VDW )=422.459 E(ELEC)=-19490.526 | | E(HARM)=0.000 E(CDIH)=17.390 E(NCS )=0.000 E(NOE )=68.459 | | 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)=47.651 E(kin)=51.434 temperature=3.190 | | Etotal =75.436 grad(E)=0.225 E(BOND)=44.807 E(ANGL)=21.898 | | E(DIHE)=3.914 E(IMPR)=15.428 E(VDW )=32.562 E(ELEC)=47.351 | | E(HARM)=0.000 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=4.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5837.416 E(kin)=6091.035 temperature=377.714 | | Etotal =-11928.451 grad(E)=30.364 E(BOND)=2070.687 E(ANGL)=1734.517 | | E(DIHE)=2861.957 E(IMPR)=335.299 E(VDW )=407.080 E(ELEC)=-19422.404 | | E(HARM)=0.000 E(CDIH)=16.509 E(NCS )=0.000 E(NOE )=67.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.307 E(kin)=60.676 temperature=3.763 | | Etotal =161.979 grad(E)=0.302 E(BOND)=48.266 E(ANGL)=42.248 | | E(DIHE)=7.055 E(IMPR)=20.946 E(VDW )=31.827 E(ELEC)=113.124 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=4.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6098.769 E(kin)=6122.557 temperature=379.669 | | Etotal =-12221.326 grad(E)=29.909 E(BOND)=1998.617 E(ANGL)=1725.387 | | E(DIHE)=2863.083 E(IMPR)=332.747 E(VDW )=417.564 E(ELEC)=-19640.353 | | E(HARM)=0.000 E(CDIH)=17.956 E(NCS )=0.000 E(NOE )=63.673 | | 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)=-6069.403 E(kin)=6052.684 temperature=375.336 | | Etotal =-12122.087 grad(E)=30.076 E(BOND)=2049.894 E(ANGL)=1728.978 | | E(DIHE)=2860.622 E(IMPR)=324.030 E(VDW )=414.323 E(ELEC)=-19575.860 | | E(HARM)=0.000 E(CDIH)=15.324 E(NCS )=0.000 E(NOE )=60.602 | | 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)=26.341 E(kin)=41.061 temperature=2.546 | | Etotal =47.781 grad(E)=0.151 E(BOND)=41.970 E(ANGL)=23.217 | | E(DIHE)=6.066 E(IMPR)=17.054 E(VDW )=38.623 E(ELEC)=57.633 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=4.981 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5914.745 E(kin)=6078.251 temperature=376.921 | | Etotal =-11992.996 grad(E)=30.268 E(BOND)=2063.756 E(ANGL)=1732.671 | | E(DIHE)=2861.512 E(IMPR)=331.543 E(VDW )=409.494 E(ELEC)=-19473.556 | | E(HARM)=0.000 E(CDIH)=16.114 E(NCS )=0.000 E(NOE )=65.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=187.966 E(kin)=57.821 temperature=3.586 | | Etotal =163.048 grad(E)=0.295 E(BOND)=47.289 E(ANGL)=37.100 | | E(DIHE)=6.771 E(IMPR)=20.437 E(VDW )=34.412 E(ELEC)=121.949 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=6.002 | | 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 696604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6150.611 E(kin)=6072.371 temperature=376.557 | | Etotal =-12222.982 grad(E)=29.959 E(BOND)=2064.199 E(ANGL)=1716.003 | | E(DIHE)=2844.418 E(IMPR)=300.353 E(VDW )=475.199 E(ELEC)=-19698.912 | | E(HARM)=0.000 E(CDIH)=17.087 E(NCS )=0.000 E(NOE )=58.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6106.621 E(kin)=6052.493 temperature=375.324 | | Etotal =-12159.114 grad(E)=30.017 E(BOND)=2045.971 E(ANGL)=1731.505 | | E(DIHE)=2851.565 E(IMPR)=315.200 E(VDW )=458.843 E(ELEC)=-19642.409 | | E(HARM)=0.000 E(CDIH)=15.460 E(NCS )=0.000 E(NOE )=64.751 | | 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)=26.694 E(kin)=42.785 temperature=2.653 | | Etotal =49.397 grad(E)=0.153 E(BOND)=38.519 E(ANGL)=22.830 | | E(DIHE)=12.388 E(IMPR)=8.235 E(VDW )=17.143 E(ELEC)=36.721 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=3.771 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5962.714 E(kin)=6071.812 temperature=376.522 | | Etotal =-12034.526 grad(E)=30.205 E(BOND)=2059.310 E(ANGL)=1732.379 | | E(DIHE)=2859.025 E(IMPR)=327.457 E(VDW )=421.831 E(ELEC)=-19515.769 | | E(HARM)=0.000 E(CDIH)=15.951 E(NCS )=0.000 E(NOE )=65.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.247 E(kin)=55.583 temperature=3.447 | | Etotal =160.383 grad(E)=0.288 E(BOND)=45.907 E(ANGL)=34.101 | | E(DIHE)=9.555 E(IMPR)=19.501 E(VDW )=37.659 E(ELEC)=129.756 | | E(HARM)=0.000 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=5.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/ps] : -0.04735 -0.01973 -0.01219 ang. mom. [amu A/ps] : -15089.07933 159936.10486-257819.48072 kin. ener. [Kcal/mol] : 0.89875 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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)=-6481.026 E(kin)=5607.418 temperature=347.724 | | Etotal =-12088.445 grad(E)=29.891 E(BOND)=2027.375 E(ANGL)=1767.222 | | E(DIHE)=2844.418 E(IMPR)=420.495 E(VDW )=475.199 E(ELEC)=-19698.912 | | E(HARM)=0.000 E(CDIH)=17.087 E(NCS )=0.000 E(NOE )=58.670 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 697418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6869.806 E(kin)=5692.563 temperature=353.004 | | Etotal =-12562.370 grad(E)=29.592 E(BOND)=1948.807 E(ANGL)=1616.987 | | E(DIHE)=2870.091 E(IMPR)=317.367 E(VDW )=370.974 E(ELEC)=-19774.663 | | E(HARM)=0.000 E(CDIH)=22.292 E(NCS )=0.000 E(NOE )=65.774 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6648.185 E(kin)=5695.055 temperature=353.159 | | Etotal =-12343.240 grad(E)=29.622 E(BOND)=2002.255 E(ANGL)=1667.475 | | E(DIHE)=2854.132 E(IMPR)=329.510 E(VDW )=424.492 E(ELEC)=-19705.712 | | E(HARM)=0.000 E(CDIH)=18.773 E(NCS )=0.000 E(NOE )=65.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.489 E(kin)=40.653 temperature=2.521 | | Etotal =134.123 grad(E)=0.302 E(BOND)=46.983 E(ANGL)=54.087 | | E(DIHE)=11.943 E(IMPR)=28.903 E(VDW )=32.546 E(ELEC)=46.163 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=7.871 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 696852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6878.290 E(kin)=5629.592 temperature=349.099 | | Etotal =-12507.882 grad(E)=29.573 E(BOND)=1969.994 E(ANGL)=1650.592 | | E(DIHE)=2866.134 E(IMPR)=319.598 E(VDW )=486.114 E(ELEC)=-19888.746 | | E(HARM)=0.000 E(CDIH)=15.770 E(NCS )=0.000 E(NOE )=72.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6922.847 E(kin)=5643.067 temperature=349.935 | | Etotal =-12565.914 grad(E)=29.248 E(BOND)=1969.957 E(ANGL)=1624.307 | | E(DIHE)=2856.356 E(IMPR)=324.069 E(VDW )=411.017 E(ELEC)=-19832.561 | | E(HARM)=0.000 E(CDIH)=17.067 E(NCS )=0.000 E(NOE )=63.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.374 E(kin)=38.307 temperature=2.376 | | Etotal =45.165 grad(E)=0.231 E(BOND)=40.999 E(ANGL)=28.194 | | E(DIHE)=7.396 E(IMPR)=9.340 E(VDW )=36.475 E(ELEC)=41.587 | | E(HARM)=0.000 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=5.789 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6785.516 E(kin)=5669.061 temperature=351.547 | | Etotal =-12454.577 grad(E)=29.435 E(BOND)=1986.106 E(ANGL)=1645.891 | | E(DIHE)=2855.244 E(IMPR)=326.790 E(VDW )=417.755 E(ELEC)=-19769.137 | | E(HARM)=0.000 E(CDIH)=17.920 E(NCS )=0.000 E(NOE )=64.854 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.584 E(kin)=47.284 temperature=2.932 | | Etotal =149.701 grad(E)=0.327 E(BOND)=46.957 E(ANGL)=48.229 | | E(DIHE)=9.996 E(IMPR)=21.649 E(VDW )=35.217 E(ELEC)=77.155 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=6.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7048.396 E(kin)=5684.982 temperature=352.534 | | Etotal =-12733.378 grad(E)=29.034 E(BOND)=1905.573 E(ANGL)=1571.190 | | E(DIHE)=2868.372 E(IMPR)=337.183 E(VDW )=501.208 E(ELEC)=-20005.625 | | E(HARM)=0.000 E(CDIH)=18.317 E(NCS )=0.000 E(NOE )=70.403 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6975.834 E(kin)=5666.105 temperature=351.363 | | Etotal =-12641.940 grad(E)=29.199 E(BOND)=1970.595 E(ANGL)=1606.993 | | E(DIHE)=2863.345 E(IMPR)=315.334 E(VDW )=510.894 E(ELEC)=-19995.307 | | E(HARM)=0.000 E(CDIH)=16.798 E(NCS )=0.000 E(NOE )=69.408 | | 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)=43.051 E(kin)=38.147 temperature=2.366 | | Etotal =53.211 grad(E)=0.298 E(BOND)=46.125 E(ANGL)=37.798 | | E(DIHE)=10.549 E(IMPR)=12.643 E(VDW )=9.818 E(ELEC)=50.893 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=9.188 | | 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)=-6848.955 E(kin)=5668.076 temperature=351.486 | | Etotal =-12517.031 grad(E)=29.356 E(BOND)=1980.935 E(ANGL)=1632.925 | | E(DIHE)=2857.944 E(IMPR)=322.971 E(VDW )=448.801 E(ELEC)=-19844.527 | | E(HARM)=0.000 E(CDIH)=17.546 E(NCS )=0.000 E(NOE )=66.372 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.472 E(kin)=44.469 temperature=2.758 | | Etotal =153.900 grad(E)=0.337 E(BOND)=47.250 E(ANGL)=48.612 | | E(DIHE)=10.876 E(IMPR)=19.872 E(VDW )=52.789 E(ELEC)=127.276 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=8.075 | | 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 699346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7032.173 E(kin)=5579.322 temperature=345.982 | | Etotal =-12611.495 grad(E)=29.474 E(BOND)=2013.906 E(ANGL)=1580.523 | | E(DIHE)=2867.610 E(IMPR)=329.510 E(VDW )=477.353 E(ELEC)=-19949.247 | | E(HARM)=0.000 E(CDIH)=13.092 E(NCS )=0.000 E(NOE )=55.758 | | 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)=-7072.217 E(kin)=5640.195 temperature=349.757 | | Etotal =-12712.412 grad(E)=29.086 E(BOND)=1969.173 E(ANGL)=1584.604 | | E(DIHE)=2870.057 E(IMPR)=316.625 E(VDW )=505.253 E(ELEC)=-20035.442 | | E(HARM)=0.000 E(CDIH)=13.750 E(NCS )=0.000 E(NOE )=63.568 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.136 E(kin)=36.616 temperature=2.271 | | Etotal =41.471 grad(E)=0.219 E(BOND)=49.751 E(ANGL)=25.379 | | E(DIHE)=4.298 E(IMPR)=9.758 E(VDW )=13.175 E(ELEC)=47.402 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=7.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6904.771 E(kin)=5661.106 temperature=351.053 | | Etotal =-12565.876 grad(E)=29.289 E(BOND)=1977.995 E(ANGL)=1620.845 | | E(DIHE)=2860.973 E(IMPR)=321.385 E(VDW )=462.914 E(ELEC)=-19892.256 | | E(HARM)=0.000 E(CDIH)=16.597 E(NCS )=0.000 E(NOE )=65.671 | | 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 200 steps ----------------------- | E(kin)+E(total)=170.219 E(kin)=44.318 temperature=2.748 | | Etotal =159.221 grad(E)=0.333 E(BOND)=48.158 E(ANGL)=48.695 | | E(DIHE)=10.993 E(IMPR)=18.098 E(VDW )=52.258 E(ELEC)=139.805 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=8.090 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/ps] : -0.02396 0.04772 0.05352 ang. mom. [amu A/ps] : 14370.68824-210319.16420-148762.96127 kin. ener. [Kcal/mol] : 1.84775 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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)=-7182.277 E(kin)=5285.358 temperature=327.753 | | Etotal =-12467.635 grad(E)=29.498 E(BOND)=1976.983 E(ANGL)=1629.502 | | E(DIHE)=2867.610 E(IMPR)=461.314 E(VDW )=477.353 E(ELEC)=-19949.247 | | E(HARM)=0.000 E(CDIH)=13.092 E(NCS )=0.000 E(NOE )=55.758 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 701053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7771.851 E(kin)=5303.310 temperature=328.866 | | Etotal =-13075.161 grad(E)=28.184 E(BOND)=1804.583 E(ANGL)=1491.861 | | E(DIHE)=2884.114 E(IMPR)=308.248 E(VDW )=447.776 E(ELEC)=-20090.939 | | E(HARM)=0.000 E(CDIH)=12.151 E(NCS )=0.000 E(NOE )=67.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7580.771 E(kin)=5312.821 temperature=329.456 | | Etotal =-12893.592 grad(E)=28.423 E(BOND)=1890.051 E(ANGL)=1544.013 | | E(DIHE)=2877.640 E(IMPR)=328.348 E(VDW )=449.150 E(ELEC)=-20060.446 | | E(HARM)=0.000 E(CDIH)=13.540 E(NCS )=0.000 E(NOE )=64.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=171.439 E(kin)=63.502 temperature=3.938 | | Etotal =134.562 grad(E)=0.319 E(BOND)=51.517 E(ANGL)=36.628 | | E(DIHE)=6.740 E(IMPR)=31.337 E(VDW )=12.315 E(ELEC)=73.038 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=3.966 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 701618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7872.562 E(kin)=5287.717 temperature=327.899 | | Etotal =-13160.279 grad(E)=27.936 E(BOND)=1843.774 E(ANGL)=1489.161 | | E(DIHE)=2848.844 E(IMPR)=313.572 E(VDW )=520.952 E(ELEC)=-20253.232 | | E(HARM)=0.000 E(CDIH)=13.703 E(NCS )=0.000 E(NOE )=62.947 | | 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)=-7856.812 E(kin)=5253.121 temperature=325.754 | | Etotal =-13109.933 grad(E)=28.076 E(BOND)=1855.223 E(ANGL)=1508.153 | | E(DIHE)=2863.488 E(IMPR)=307.243 E(VDW )=460.023 E(ELEC)=-20189.396 | | E(HARM)=0.000 E(CDIH)=16.227 E(NCS )=0.000 E(NOE )=69.106 | | 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)=26.859 E(kin)=45.443 temperature=2.818 | | Etotal =43.118 grad(E)=0.242 E(BOND)=43.602 E(ANGL)=26.943 | | E(DIHE)=10.964 E(IMPR)=9.728 E(VDW )=33.649 E(ELEC)=39.800 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=6.904 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7718.792 E(kin)=5282.971 temperature=327.605 | | Etotal =-13001.762 grad(E)=28.249 E(BOND)=1872.637 E(ANGL)=1526.083 | | E(DIHE)=2870.564 E(IMPR)=317.796 E(VDW )=454.586 E(ELEC)=-20124.921 | | E(HARM)=0.000 E(CDIH)=14.884 E(NCS )=0.000 E(NOE )=66.609 | | 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 100 steps ----------------------- | E(kin)+E(total)=184.678 E(kin)=62.768 temperature=3.892 | | Etotal =147.255 grad(E)=0.332 E(BOND)=50.801 E(ANGL)=36.814 | | E(DIHE)=11.528 E(IMPR)=25.489 E(VDW )=25.914 E(ELEC)=87.271 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=6.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8073.713 E(kin)=5286.207 temperature=327.805 | | Etotal =-13359.920 grad(E)=27.434 E(BOND)=1762.330 E(ANGL)=1513.484 | | E(DIHE)=2860.963 E(IMPR)=284.938 E(VDW )=601.701 E(ELEC)=-20452.781 | | E(HARM)=0.000 E(CDIH)=13.417 E(NCS )=0.000 E(NOE )=56.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7975.300 E(kin)=5265.207 temperature=326.503 | | Etotal =-13240.507 grad(E)=27.926 E(BOND)=1856.323 E(ANGL)=1494.889 | | E(DIHE)=2848.347 E(IMPR)=305.249 E(VDW )=585.562 E(ELEC)=-20402.985 | | E(HARM)=0.000 E(CDIH)=12.775 E(NCS )=0.000 E(NOE )=59.333 | | 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)=64.746 E(kin)=37.926 temperature=2.352 | | Etotal =73.827 grad(E)=0.232 E(BOND)=41.181 E(ANGL)=25.054 | | E(DIHE)=10.136 E(IMPR)=16.762 E(VDW )=20.195 E(ELEC)=61.426 | | E(HARM)=0.000 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=4.184 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7804.294 E(kin)=5277.049 temperature=327.237 | | Etotal =-13081.344 grad(E)=28.142 E(BOND)=1867.199 E(ANGL)=1515.685 | | E(DIHE)=2863.158 E(IMPR)=313.613 E(VDW )=498.245 E(ELEC)=-20217.609 | | E(HARM)=0.000 E(CDIH)=14.181 E(NCS )=0.000 E(NOE )=64.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=196.866 E(kin)=56.357 temperature=3.495 | | Etotal =170.115 grad(E)=0.338 E(BOND)=48.425 E(ANGL)=36.455 | | E(DIHE)=15.249 E(IMPR)=23.702 E(VDW )=66.301 E(ELEC)=153.354 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=6.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8056.240 E(kin)=5220.989 temperature=323.761 | | Etotal =-13277.229 grad(E)=27.909 E(BOND)=1850.757 E(ANGL)=1494.510 | | E(DIHE)=2863.059 E(IMPR)=328.022 E(VDW )=663.157 E(ELEC)=-20551.083 | | E(HARM)=0.000 E(CDIH)=16.651 E(NCS )=0.000 E(NOE )=57.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8048.057 E(kin)=5238.218 temperature=324.829 | | Etotal =-13286.274 grad(E)=27.867 E(BOND)=1855.616 E(ANGL)=1487.431 | | E(DIHE)=2868.725 E(IMPR)=298.714 E(VDW )=640.139 E(ELEC)=-20513.404 | | E(HARM)=0.000 E(CDIH)=17.048 E(NCS )=0.000 E(NOE )=59.458 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.010 E(kin)=32.688 temperature=2.027 | | Etotal =30.299 grad(E)=0.175 E(BOND)=47.591 E(ANGL)=18.426 | | E(DIHE)=9.675 E(IMPR)=15.941 E(VDW )=33.882 E(ELEC)=41.337 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=5.506 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7865.235 E(kin)=5267.341 temperature=326.635 | | Etotal =-13132.576 grad(E)=28.073 E(BOND)=1864.303 E(ANGL)=1508.621 | | E(DIHE)=2864.550 E(IMPR)=309.889 E(VDW )=533.718 E(ELEC)=-20291.558 | | E(HARM)=0.000 E(CDIH)=14.897 E(NCS )=0.000 E(NOE )=63.002 | | 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 200 steps ----------------------- | E(kin)+E(total)=200.571 E(kin)=54.147 temperature=3.358 | | Etotal =172.651 grad(E)=0.328 E(BOND)=48.478 E(ANGL)=35.090 | | E(DIHE)=14.269 E(IMPR)=22.945 E(VDW )=85.784 E(ELEC)=185.663 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=6.628 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/ps] : -0.02804 -0.02386 0.01932 ang. mom. [amu A/ps] : -23759.65133 -89436.93338 101234.80485 kin. ener. [Kcal/mol] : 0.55892 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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)=-8301.603 E(kin)=4832.808 temperature=299.689 | | Etotal =-13134.411 grad(E)=28.087 E(BOND)=1820.003 E(ANGL)=1539.572 | | E(DIHE)=2863.059 E(IMPR)=456.533 E(VDW )=663.157 E(ELEC)=-20551.083 | | E(HARM)=0.000 E(CDIH)=16.651 E(NCS )=0.000 E(NOE )=57.698 | | 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 708054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8815.871 E(kin)=4879.311 temperature=302.573 | | Etotal =-13695.181 grad(E)=26.972 E(BOND)=1765.876 E(ANGL)=1418.862 | | E(DIHE)=2877.970 E(IMPR)=287.719 E(VDW )=549.793 E(ELEC)=-20673.776 | | E(HARM)=0.000 E(CDIH)=16.157 E(NCS )=0.000 E(NOE )=62.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8617.462 E(kin)=4901.235 temperature=303.933 | | Etotal =-13518.696 grad(E)=27.285 E(BOND)=1800.885 E(ANGL)=1432.646 | | E(DIHE)=2872.578 E(IMPR)=311.544 E(VDW )=551.042 E(ELEC)=-20564.933 | | E(HARM)=0.000 E(CDIH)=16.132 E(NCS )=0.000 E(NOE )=61.409 | | 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)=143.732 E(kin)=47.390 temperature=2.939 | | Etotal =119.964 grad(E)=0.251 E(BOND)=30.070 E(ANGL)=27.337 | | E(DIHE)=4.706 E(IMPR)=30.235 E(VDW )=48.786 E(ELEC)=35.112 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=2.304 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 709511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8897.207 E(kin)=4874.299 temperature=302.262 | | Etotal =-13771.506 grad(E)=27.095 E(BOND)=1802.093 E(ANGL)=1389.563 | | E(DIHE)=2874.684 E(IMPR)=281.513 E(VDW )=704.099 E(ELEC)=-20897.542 | | E(HARM)=0.000 E(CDIH)=14.745 E(NCS )=0.000 E(NOE )=59.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8862.987 E(kin)=4848.653 temperature=300.672 | | Etotal =-13711.640 grad(E)=26.951 E(BOND)=1775.165 E(ANGL)=1403.902 | | E(DIHE)=2872.870 E(IMPR)=302.103 E(VDW )=640.575 E(ELEC)=-20778.827 | | E(HARM)=0.000 E(CDIH)=13.873 E(NCS )=0.000 E(NOE )=58.699 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.927 E(kin)=28.033 temperature=1.738 | | Etotal =34.967 grad(E)=0.187 E(BOND)=28.821 E(ANGL)=22.700 | | E(DIHE)=7.434 E(IMPR)=13.814 E(VDW )=30.857 E(ELEC)=45.752 | | E(HARM)=0.000 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=6.050 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8740.224 E(kin)=4874.944 temperature=302.302 | | Etotal =-13615.168 grad(E)=27.118 E(BOND)=1788.025 E(ANGL)=1418.274 | | E(DIHE)=2872.724 E(IMPR)=306.824 E(VDW )=595.809 E(ELEC)=-20671.880 | | E(HARM)=0.000 E(CDIH)=15.003 E(NCS )=0.000 E(NOE )=60.054 | | 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)=160.127 E(kin)=46.979 temperature=2.913 | | Etotal =130.820 grad(E)=0.277 E(BOND)=32.137 E(ANGL)=28.945 | | E(DIHE)=6.223 E(IMPR)=23.975 E(VDW )=60.582 E(ELEC)=114.458 | | E(HARM)=0.000 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=4.774 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 711284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9044.900 E(kin)=4864.073 temperature=301.628 | | Etotal =-13908.973 grad(E)=26.779 E(BOND)=1754.647 E(ANGL)=1379.290 | | E(DIHE)=2866.966 E(IMPR)=295.047 E(VDW )=634.022 E(ELEC)=-20917.100 | | E(HARM)=0.000 E(CDIH)=15.197 E(NCS )=0.000 E(NOE )=62.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8995.916 E(kin)=4855.601 temperature=301.103 | | Etotal =-13851.517 grad(E)=26.750 E(BOND)=1764.252 E(ANGL)=1369.410 | | E(DIHE)=2875.038 E(IMPR)=285.008 E(VDW )=699.588 E(ELEC)=-20923.067 | | E(HARM)=0.000 E(CDIH)=14.713 E(NCS )=0.000 E(NOE )=63.540 | | 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)=36.558 E(kin)=26.816 temperature=1.663 | | Etotal =37.730 grad(E)=0.161 E(BOND)=26.680 E(ANGL)=16.276 | | E(DIHE)=4.154 E(IMPR)=8.837 E(VDW )=28.786 E(ELEC)=12.351 | | E(HARM)=0.000 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=6.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8825.455 E(kin)=4868.496 temperature=301.902 | | Etotal =-13693.951 grad(E)=26.995 E(BOND)=1780.101 E(ANGL)=1401.986 | | E(DIHE)=2873.496 E(IMPR)=299.552 E(VDW )=630.402 E(ELEC)=-20755.609 | | E(HARM)=0.000 E(CDIH)=14.906 E(NCS )=0.000 E(NOE )=61.216 | | 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 150 steps ----------------------- | E(kin)+E(total)=179.075 E(kin)=42.358 temperature=2.627 | | Etotal =155.876 grad(E)=0.300 E(BOND)=32.425 E(ANGL)=34.314 | | E(DIHE)=5.724 E(IMPR)=22.693 E(VDW )=71.529 E(ELEC)=151.016 | | E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=5.691 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 713420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8987.734 E(kin)=4844.536 temperature=300.417 | | Etotal =-13832.270 grad(E)=26.586 E(BOND)=1727.805 E(ANGL)=1377.620 | | E(DIHE)=2878.383 E(IMPR)=327.636 E(VDW )=670.128 E(ELEC)=-20889.648 | | E(HARM)=0.000 E(CDIH)=12.093 E(NCS )=0.000 E(NOE )=63.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9020.238 E(kin)=4829.320 temperature=299.473 | | Etotal =-13849.558 grad(E)=26.685 E(BOND)=1750.171 E(ANGL)=1372.942 | | E(DIHE)=2871.099 E(IMPR)=306.393 E(VDW )=661.336 E(ELEC)=-20885.143 | | E(HARM)=0.000 E(CDIH)=16.652 E(NCS )=0.000 E(NOE )=56.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.544 E(kin)=25.918 temperature=1.607 | | Etotal =42.243 grad(E)=0.172 E(BOND)=27.541 E(ANGL)=23.697 | | E(DIHE)=7.323 E(IMPR)=13.889 E(VDW )=22.689 E(ELEC)=17.305 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=4.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8874.151 E(kin)=4858.702 temperature=301.295 | | Etotal =-13732.853 grad(E)=26.918 E(BOND)=1772.618 E(ANGL)=1394.725 | | E(DIHE)=2872.896 E(IMPR)=301.262 E(VDW )=638.135 E(ELEC)=-20787.993 | | E(HARM)=0.000 E(CDIH)=15.343 E(NCS )=0.000 E(NOE )=60.160 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.427 E(kin)=42.443 temperature=2.632 | | Etotal =152.345 grad(E)=0.305 E(BOND)=33.855 E(ANGL)=34.375 | | E(DIHE)=6.249 E(IMPR)=21.053 E(VDW )=64.385 E(ELEC)=142.567 | | E(HARM)=0.000 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=5.759 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/ps] : 0.02529 -0.02736 0.02618 ang. mom. [amu A/ps] : 188202.47720 -47249.69123 128451.31147 kin. ener. [Kcal/mol] : 0.67034 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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)=-9247.368 E(kin)=4466.754 temperature=276.990 | | Etotal =-13714.122 grad(E)=26.977 E(BOND)=1697.574 E(ANGL)=1421.816 | | E(DIHE)=2878.383 E(IMPR)=431.820 E(VDW )=670.128 E(ELEC)=-20889.648 | | E(HARM)=0.000 E(CDIH)=12.093 E(NCS )=0.000 E(NOE )=63.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9783.353 E(kin)=4468.998 temperature=277.129 | | Etotal =-14252.351 grad(E)=25.977 E(BOND)=1699.424 E(ANGL)=1291.477 | | E(DIHE)=2867.013 E(IMPR)=295.633 E(VDW )=708.955 E(ELEC)=-21187.416 | | E(HARM)=0.000 E(CDIH)=13.983 E(NCS )=0.000 E(NOE )=58.581 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9555.154 E(kin)=4500.654 temperature=279.092 | | Etotal =-14055.808 grad(E)=26.232 E(BOND)=1698.884 E(ANGL)=1317.149 | | E(DIHE)=2874.499 E(IMPR)=306.161 E(VDW )=660.810 E(ELEC)=-20987.666 | | E(HARM)=0.000 E(CDIH)=16.137 E(NCS )=0.000 E(NOE )=58.217 | | 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)=146.374 E(kin)=30.565 temperature=1.895 | | Etotal =130.087 grad(E)=0.227 E(BOND)=27.900 E(ANGL)=36.954 | | E(DIHE)=8.947 E(IMPR)=21.853 E(VDW )=31.463 E(ELEC)=100.256 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=3.995 | | 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 716186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9869.888 E(kin)=4432.081 temperature=274.840 | | Etotal =-14301.969 grad(E)=25.876 E(BOND)=1709.817 E(ANGL)=1290.606 | | E(DIHE)=2854.047 E(IMPR)=296.638 E(VDW )=821.893 E(ELEC)=-21354.344 | | E(HARM)=0.000 E(CDIH)=11.382 E(NCS )=0.000 E(NOE )=67.991 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9868.136 E(kin)=4443.812 temperature=275.567 | | Etotal =-14311.948 grad(E)=25.796 E(BOND)=1670.676 E(ANGL)=1288.275 | | E(DIHE)=2864.215 E(IMPR)=277.680 E(VDW )=751.852 E(ELEC)=-21243.085 | | E(HARM)=0.000 E(CDIH)=16.125 E(NCS )=0.000 E(NOE )=62.314 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.021 E(kin)=28.130 temperature=1.744 | | Etotal =28.206 grad(E)=0.159 E(BOND)=28.696 E(ANGL)=23.095 | | E(DIHE)=6.669 E(IMPR)=12.446 E(VDW )=34.258 E(ELEC)=50.096 | | E(HARM)=0.000 E(CDIH)=3.217 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 100 steps ----------------------------- | E(kin)+E(total)=-9711.645 E(kin)=4472.233 temperature=277.330 | | Etotal =-14183.878 grad(E)=26.014 E(BOND)=1684.780 E(ANGL)=1302.712 | | E(DIHE)=2869.357 E(IMPR)=291.921 E(VDW )=706.331 E(ELEC)=-21115.376 | | E(HARM)=0.000 E(CDIH)=16.131 E(NCS )=0.000 E(NOE )=60.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.741 E(kin)=40.872 temperature=2.535 | | Etotal =158.937 grad(E)=0.293 E(BOND)=31.621 E(ANGL)=34.028 | | E(DIHE)=9.418 E(IMPR)=22.782 E(VDW )=56.160 E(ELEC)=150.301 | | E(HARM)=0.000 E(CDIH)=3.344 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 | ------------------------------------------------------------------------------- NBONDS: found 717992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9947.600 E(kin)=4468.615 temperature=277.105 | | Etotal =-14416.215 grad(E)=25.889 E(BOND)=1669.993 E(ANGL)=1290.193 | | E(DIHE)=2861.513 E(IMPR)=252.380 E(VDW )=751.191 E(ELEC)=-21332.028 | | E(HARM)=0.000 E(CDIH)=16.724 E(NCS )=0.000 E(NOE )=73.820 | | 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)=-9926.931 E(kin)=4446.012 temperature=275.704 | | Etotal =-14372.943 grad(E)=25.725 E(BOND)=1668.068 E(ANGL)=1293.923 | | E(DIHE)=2858.849 E(IMPR)=277.881 E(VDW )=765.522 E(ELEC)=-21313.862 | | E(HARM)=0.000 E(CDIH)=13.343 E(NCS )=0.000 E(NOE )=63.332 | | 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)=19.651 E(kin)=27.219 temperature=1.688 | | Etotal =26.997 grad(E)=0.174 E(BOND)=24.777 E(ANGL)=23.394 | | E(DIHE)=4.467 E(IMPR)=13.899 E(VDW )=21.326 E(ELEC)=24.607 | | E(HARM)=0.000 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=5.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9783.407 E(kin)=4463.493 temperature=276.788 | | Etotal =-14246.900 grad(E)=25.917 E(BOND)=1679.210 E(ANGL)=1299.782 | | E(DIHE)=2865.854 E(IMPR)=287.241 E(VDW )=726.061 E(ELEC)=-21181.538 | | E(HARM)=0.000 E(CDIH)=15.202 E(NCS )=0.000 E(NOE )=61.288 | | 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)=184.870 E(kin)=38.902 temperature=2.412 | | Etotal =158.200 grad(E)=0.293 E(BOND)=30.549 E(ANGL)=31.169 | | E(DIHE)=9.504 E(IMPR)=21.312 E(VDW )=55.071 E(ELEC)=154.974 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=5.979 | | 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 720921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9971.913 E(kin)=4429.294 temperature=274.667 | | Etotal =-14401.207 grad(E)=25.854 E(BOND)=1682.152 E(ANGL)=1301.238 | | E(DIHE)=2857.302 E(IMPR)=272.276 E(VDW )=770.707 E(ELEC)=-21360.265 | | E(HARM)=0.000 E(CDIH)=12.995 E(NCS )=0.000 E(NOE )=62.388 | | 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)=-9956.422 E(kin)=4436.544 temperature=275.117 | | Etotal =-14392.966 grad(E)=25.681 E(BOND)=1665.904 E(ANGL)=1283.202 | | E(DIHE)=2868.654 E(IMPR)=278.364 E(VDW )=756.089 E(ELEC)=-21324.018 | | E(HARM)=0.000 E(CDIH)=14.651 E(NCS )=0.000 E(NOE )=64.189 | | 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)=17.098 E(kin)=28.772 temperature=1.784 | | Etotal =32.111 grad(E)=0.185 E(BOND)=24.321 E(ANGL)=18.908 | | E(DIHE)=7.105 E(IMPR)=11.326 E(VDW )=37.408 E(ELEC)=51.677 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=3.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9826.661 E(kin)=4456.756 temperature=276.370 | | Etotal =-14283.416 grad(E)=25.858 E(BOND)=1675.883 E(ANGL)=1295.637 | | E(DIHE)=2866.554 E(IMPR)=285.022 E(VDW )=733.568 E(ELEC)=-21217.158 | | E(HARM)=0.000 E(CDIH)=15.064 E(NCS )=0.000 E(NOE )=62.013 | | 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 200 steps ----------------------- | E(kin)+E(total)=176.971 E(kin)=38.447 temperature=2.384 | | Etotal =151.751 grad(E)=0.289 E(BOND)=29.682 E(ANGL)=29.489 | | E(DIHE)=9.046 E(IMPR)=19.685 E(VDW )=52.854 E(ELEC)=149.955 | | E(HARM)=0.000 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=5.669 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/ps] : 0.02137 0.03721 -0.03648 ang. mom. [amu A/ps] : -84641.63593-145570.68737 -56914.67507 kin. ener. [Kcal/mol] : 1.02555 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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)=-10234.696 E(kin)=4060.803 temperature=251.816 | | Etotal =-14295.498 grad(E)=26.231 E(BOND)=1656.324 E(ANGL)=1345.102 | | E(DIHE)=2857.302 E(IMPR)=359.949 E(VDW )=770.707 E(ELEC)=-21360.265 | | E(HARM)=0.000 E(CDIH)=12.995 E(NCS )=0.000 E(NOE )=62.388 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 722691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10732.172 E(kin)=4044.118 temperature=250.782 | | Etotal =-14776.291 grad(E)=25.096 E(BOND)=1565.508 E(ANGL)=1192.590 | | E(DIHE)=2868.491 E(IMPR)=268.100 E(VDW )=717.963 E(ELEC)=-21463.398 | | E(HARM)=0.000 E(CDIH)=14.811 E(NCS )=0.000 E(NOE )=59.645 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10554.338 E(kin)=4091.266 temperature=253.705 | | Etotal =-14645.604 grad(E)=25.316 E(BOND)=1597.923 E(ANGL)=1241.982 | | E(DIHE)=2868.255 E(IMPR)=268.196 E(VDW )=711.095 E(ELEC)=-21407.279 | | E(HARM)=0.000 E(CDIH)=14.551 E(NCS )=0.000 E(NOE )=59.674 | | 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)=145.294 E(kin)=39.619 temperature=2.457 | | Etotal =115.904 grad(E)=0.280 E(BOND)=31.976 E(ANGL)=23.999 | | E(DIHE)=4.328 E(IMPR)=19.502 E(VDW )=39.979 E(ELEC)=47.888 | | E(HARM)=0.000 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=3.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10832.036 E(kin)=4028.036 temperature=249.784 | | Etotal =-14860.072 grad(E)=25.110 E(BOND)=1592.416 E(ANGL)=1194.964 | | E(DIHE)=2860.043 E(IMPR)=258.311 E(VDW )=770.440 E(ELEC)=-21610.888 | | E(HARM)=0.000 E(CDIH)=14.459 E(NCS )=0.000 E(NOE )=60.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10760.383 E(kin)=4044.034 temperature=250.776 | | Etotal =-14804.416 grad(E)=25.001 E(BOND)=1583.074 E(ANGL)=1213.622 | | E(DIHE)=2862.022 E(IMPR)=260.488 E(VDW )=735.640 E(ELEC)=-21534.778 | | E(HARM)=0.000 E(CDIH)=15.217 E(NCS )=0.000 E(NOE )=60.299 | | 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)=28.258 E(kin)=28.253 temperature=1.752 | | Etotal =44.829 grad(E)=0.183 E(BOND)=25.087 E(ANGL)=21.110 | | E(DIHE)=5.179 E(IMPR)=6.918 E(VDW )=23.571 E(ELEC)=52.506 | | E(HARM)=0.000 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=3.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10657.360 E(kin)=4067.650 temperature=252.241 | | Etotal =-14725.010 grad(E)=25.158 E(BOND)=1590.498 E(ANGL)=1227.802 | | E(DIHE)=2865.138 E(IMPR)=264.342 E(VDW )=723.367 E(ELEC)=-21471.029 | | E(HARM)=0.000 E(CDIH)=14.884 E(NCS )=0.000 E(NOE )=59.987 | | 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 100 steps ----------------------- | E(kin)+E(total)=146.861 E(kin)=41.733 temperature=2.588 | | Etotal =118.435 grad(E)=0.284 E(BOND)=29.682 E(ANGL)=26.681 | | E(DIHE)=5.700 E(IMPR)=15.131 E(VDW )=35.037 E(ELEC)=81.173 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=3.538 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 723337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10900.859 E(kin)=4040.081 temperature=250.531 | | Etotal =-14940.940 grad(E)=24.646 E(BOND)=1561.447 E(ANGL)=1159.987 | | E(DIHE)=2862.916 E(IMPR)=260.145 E(VDW )=768.214 E(ELEC)=-21624.103 | | E(HARM)=0.000 E(CDIH)=13.138 E(NCS )=0.000 E(NOE )=57.316 | | 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)=-10856.953 E(kin)=4039.430 temperature=250.491 | | Etotal =-14896.384 grad(E)=24.842 E(BOND)=1580.449 E(ANGL)=1192.911 | | E(DIHE)=2854.276 E(IMPR)=251.720 E(VDW )=778.384 E(ELEC)=-21635.738 | | E(HARM)=0.000 E(CDIH)=15.392 E(NCS )=0.000 E(NOE )=66.224 | | 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)=20.954 E(kin)=25.549 temperature=1.584 | | Etotal =34.064 grad(E)=0.179 E(BOND)=24.421 E(ANGL)=24.052 | | E(DIHE)=6.065 E(IMPR)=8.202 E(VDW )=16.037 E(ELEC)=33.779 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=7.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10723.891 E(kin)=4058.243 temperature=251.658 | | Etotal =-14782.135 grad(E)=25.053 E(BOND)=1587.149 E(ANGL)=1216.172 | | E(DIHE)=2861.517 E(IMPR)=260.135 E(VDW )=741.706 E(ELEC)=-21525.932 | | E(HARM)=0.000 E(CDIH)=15.053 E(NCS )=0.000 E(NOE )=62.066 | | 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 150 steps ----------------------- | E(kin)+E(total)=152.898 E(kin)=39.442 temperature=2.446 | | Etotal =127.532 grad(E)=0.295 E(BOND)=28.436 E(ANGL)=30.626 | | E(DIHE)=7.755 E(IMPR)=14.507 E(VDW )=39.708 E(ELEC)=103.932 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=5.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10916.692 E(kin)=4056.481 temperature=251.548 | | Etotal =-14973.173 grad(E)=24.676 E(BOND)=1576.211 E(ANGL)=1187.376 | | E(DIHE)=2855.447 E(IMPR)=268.476 E(VDW )=735.907 E(ELEC)=-21665.731 | | E(HARM)=0.000 E(CDIH)=9.523 E(NCS )=0.000 E(NOE )=59.618 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10906.270 E(kin)=4034.640 temperature=250.194 | | Etotal =-14940.910 grad(E)=24.764 E(BOND)=1576.403 E(ANGL)=1188.698 | | E(DIHE)=2866.698 E(IMPR)=254.027 E(VDW )=760.122 E(ELEC)=-21659.979 | | E(HARM)=0.000 E(CDIH)=14.383 E(NCS )=0.000 E(NOE )=58.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.681 E(kin)=28.743 temperature=1.782 | | Etotal =28.405 grad(E)=0.138 E(BOND)=32.896 E(ANGL)=19.878 | | E(DIHE)=5.635 E(IMPR)=7.550 E(VDW )=14.449 E(ELEC)=29.575 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=3.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10769.486 E(kin)=4052.343 temperature=251.292 | | Etotal =-14821.829 grad(E)=24.981 E(BOND)=1584.462 E(ANGL)=1209.303 | | E(DIHE)=2862.813 E(IMPR)=258.608 E(VDW )=746.310 E(ELEC)=-21559.444 | | E(HARM)=0.000 E(CDIH)=14.886 E(NCS )=0.000 E(NOE )=61.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.251 E(kin)=38.441 temperature=2.384 | | Etotal =130.870 grad(E)=0.293 E(BOND)=29.977 E(ANGL)=30.721 | | E(DIHE)=7.621 E(IMPR)=13.383 E(VDW )=36.032 E(ELEC)=108.116 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=5.493 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/ps] : 0.01091 -0.01140 -0.02952 ang. mom. [amu A/ps] : -2168.74971 34274.44393 38097.66247 kin. ener. [Kcal/mol] : 0.36222 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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)=-11243.963 E(kin)=3635.830 temperature=225.463 | | Etotal =-14879.794 grad(E)=25.188 E(BOND)=1550.544 E(ANGL)=1227.323 | | E(DIHE)=2855.447 E(IMPR)=347.577 E(VDW )=735.907 E(ELEC)=-21665.731 | | E(HARM)=0.000 E(CDIH)=9.523 E(NCS )=0.000 E(NOE )=59.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11739.436 E(kin)=3674.830 temperature=227.882 | | Etotal =-15414.266 grad(E)=23.963 E(BOND)=1492.963 E(ANGL)=1079.416 | | E(DIHE)=2856.869 E(IMPR)=251.217 E(VDW )=775.478 E(ELEC)=-21941.532 | | E(HARM)=0.000 E(CDIH)=16.787 E(NCS )=0.000 E(NOE )=54.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11541.232 E(kin)=3689.838 temperature=228.812 | | Etotal =-15231.070 grad(E)=24.306 E(BOND)=1504.034 E(ANGL)=1122.009 | | E(DIHE)=2869.638 E(IMPR)=259.578 E(VDW )=756.517 E(ELEC)=-21815.172 | | E(HARM)=0.000 E(CDIH)=14.813 E(NCS )=0.000 E(NOE )=57.514 | | 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)=156.535 E(kin)=31.704 temperature=1.966 | | Etotal =138.501 grad(E)=0.279 E(BOND)=22.656 E(ANGL)=44.424 | | E(DIHE)=5.561 E(IMPR)=19.318 E(VDW )=7.857 E(ELEC)=77.606 | | E(HARM)=0.000 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=4.024 | | 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 727956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11802.417 E(kin)=3588.361 temperature=222.519 | | Etotal =-15390.778 grad(E)=24.019 E(BOND)=1515.739 E(ANGL)=1117.927 | | E(DIHE)=2855.239 E(IMPR)=241.950 E(VDW )=872.972 E(ELEC)=-22072.317 | | E(HARM)=0.000 E(CDIH)=13.415 E(NCS )=0.000 E(NOE )=64.298 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11768.062 E(kin)=3633.649 temperature=225.328 | | Etotal =-15401.710 grad(E)=23.946 E(BOND)=1478.526 E(ANGL)=1102.255 | | E(DIHE)=2853.755 E(IMPR)=242.601 E(VDW )=829.288 E(ELEC)=-21990.486 | | E(HARM)=0.000 E(CDIH)=13.413 E(NCS )=0.000 E(NOE )=68.938 | | 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)=17.330 E(kin)=21.718 temperature=1.347 | | Etotal =28.071 grad(E)=0.191 E(BOND)=22.413 E(ANGL)=12.993 | | E(DIHE)=4.867 E(IMPR)=10.378 E(VDW )=34.058 E(ELEC)=52.677 | | E(HARM)=0.000 E(CDIH)=2.564 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 100 steps ----------------------------- | E(kin)+E(total)=-11654.647 E(kin)=3661.743 temperature=227.070 | | Etotal =-15316.390 grad(E)=24.126 E(BOND)=1491.280 E(ANGL)=1112.132 | | E(DIHE)=2861.696 E(IMPR)=251.090 E(VDW )=792.903 E(ELEC)=-21902.829 | | E(HARM)=0.000 E(CDIH)=14.113 E(NCS )=0.000 E(NOE )=63.226 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.949 E(kin)=39.086 temperature=2.424 | | Etotal =131.395 grad(E)=0.300 E(BOND)=25.893 E(ANGL)=34.186 | | E(DIHE)=9.506 E(IMPR)=17.678 E(VDW )=43.986 E(ELEC)=109.920 | | E(HARM)=0.000 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=7.582 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 730556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11919.107 E(kin)=3644.541 temperature=226.003 | | Etotal =-15563.647 grad(E)=23.578 E(BOND)=1454.550 E(ANGL)=1088.214 | | E(DIHE)=2841.236 E(IMPR)=238.502 E(VDW )=973.687 E(ELEC)=-22238.677 | | E(HARM)=0.000 E(CDIH)=15.524 E(NCS )=0.000 E(NOE )=63.317 | | 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)=-11834.085 E(kin)=3643.611 temperature=225.946 | | Etotal =-15477.696 grad(E)=23.834 E(BOND)=1472.609 E(ANGL)=1105.579 | | E(DIHE)=2852.316 E(IMPR)=244.594 E(VDW )=933.408 E(ELEC)=-22160.337 | | E(HARM)=0.000 E(CDIH)=15.432 E(NCS )=0.000 E(NOE )=58.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.638 E(kin)=23.211 temperature=1.439 | | Etotal =51.341 grad(E)=0.162 E(BOND)=20.657 E(ANGL)=12.195 | | E(DIHE)=5.313 E(IMPR)=7.619 E(VDW )=45.170 E(ELEC)=83.271 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=5.179 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11714.460 E(kin)=3655.699 temperature=226.695 | | Etotal =-15370.159 grad(E)=24.029 E(BOND)=1485.056 E(ANGL)=1109.948 | | E(DIHE)=2858.569 E(IMPR)=248.924 E(VDW )=839.738 E(ELEC)=-21988.665 | | E(HARM)=0.000 E(CDIH)=14.553 E(NCS )=0.000 E(NOE )=61.718 | | 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 150 steps ----------------------- | E(kin)+E(total)=156.595 E(kin)=35.653 temperature=2.211 | | Etotal =134.798 grad(E)=0.296 E(BOND)=25.820 E(ANGL)=28.953 | | E(DIHE)=9.445 E(IMPR)=15.397 E(VDW )=79.731 E(ELEC)=158.436 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=7.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11869.282 E(kin)=3621.190 temperature=224.555 | | Etotal =-15490.471 grad(E)=23.969 E(BOND)=1506.725 E(ANGL)=1081.060 | | E(DIHE)=2842.380 E(IMPR)=260.293 E(VDW )=1026.131 E(ELEC)=-22283.309 | | E(HARM)=0.000 E(CDIH)=14.349 E(NCS )=0.000 E(NOE )=61.900 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11886.953 E(kin)=3622.346 temperature=224.627 | | Etotal =-15509.299 grad(E)=23.775 E(BOND)=1470.470 E(ANGL)=1094.727 | | E(DIHE)=2847.425 E(IMPR)=240.415 E(VDW )=986.716 E(ELEC)=-22228.327 | | E(HARM)=0.000 E(CDIH)=12.828 E(NCS )=0.000 E(NOE )=66.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.319 E(kin)=25.248 temperature=1.566 | | Etotal =31.536 grad(E)=0.160 E(BOND)=29.245 E(ANGL)=20.778 | | E(DIHE)=4.246 E(IMPR)=7.985 E(VDW )=20.015 E(ELEC)=39.509 | | E(HARM)=0.000 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=4.671 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11757.583 E(kin)=3647.361 temperature=226.178 | | Etotal =-15404.944 grad(E)=23.965 E(BOND)=1481.410 E(ANGL)=1106.142 | | E(DIHE)=2855.783 E(IMPR)=246.797 E(VDW )=876.483 E(ELEC)=-22048.580 | | E(HARM)=0.000 E(CDIH)=14.122 E(NCS )=0.000 E(NOE )=62.900 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.300 E(kin)=36.350 temperature=2.254 | | Etotal =132.313 grad(E)=0.290 E(BOND)=27.454 E(ANGL)=27.930 | | E(DIHE)=9.731 E(IMPR)=14.398 E(VDW )=94.437 E(ELEC)=173.165 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=6.965 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/ps] : 0.04275 -0.00721 -0.02365 ang. mom. [amu A/ps] : -56118.52262 -29702.77655 66495.08496 kin. ener. [Kcal/mol] : 0.78822 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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)=-12274.254 E(kin)=3179.513 temperature=197.166 | | Etotal =-15453.767 grad(E)=24.114 E(BOND)=1482.922 E(ANGL)=1121.413 | | E(DIHE)=2842.380 E(IMPR)=280.448 E(VDW )=1026.131 E(ELEC)=-22283.309 | | E(HARM)=0.000 E(CDIH)=14.349 E(NCS )=0.000 E(NOE )=61.900 | | 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 735102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12708.786 E(kin)=3290.512 temperature=204.049 | | Etotal =-15999.298 grad(E)=22.605 E(BOND)=1384.338 E(ANGL)=994.103 | | E(DIHE)=2863.874 E(IMPR)=217.596 E(VDW )=1004.503 E(ELEC)=-22532.244 | | E(HARM)=0.000 E(CDIH)=11.852 E(NCS )=0.000 E(NOE )=56.680 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12532.835 E(kin)=3280.230 temperature=203.412 | | Etotal =-15813.065 grad(E)=23.033 E(BOND)=1414.267 E(ANGL)=1026.012 | | E(DIHE)=2846.442 E(IMPR)=229.201 E(VDW )=995.950 E(ELEC)=-22401.720 | | E(HARM)=0.000 E(CDIH)=13.735 E(NCS )=0.000 E(NOE )=63.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.405 E(kin)=36.734 temperature=2.278 | | Etotal =130.409 grad(E)=0.345 E(BOND)=39.497 E(ANGL)=33.255 | | E(DIHE)=9.076 E(IMPR)=15.033 E(VDW )=24.431 E(ELEC)=63.365 | | E(HARM)=0.000 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=5.217 | | 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 734698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12817.091 E(kin)=3193.273 temperature=198.019 | | Etotal =-16010.364 grad(E)=22.531 E(BOND)=1435.313 E(ANGL)=971.023 | | E(DIHE)=2846.179 E(IMPR)=226.274 E(VDW )=938.956 E(ELEC)=-22504.910 | | E(HARM)=0.000 E(CDIH)=15.960 E(NCS )=0.000 E(NOE )=60.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12754.776 E(kin)=3236.067 temperature=200.673 | | Etotal =-15990.843 grad(E)=22.655 E(BOND)=1387.495 E(ANGL)=992.616 | | E(DIHE)=2861.972 E(IMPR)=212.657 E(VDW )=952.616 E(ELEC)=-22469.539 | | E(HARM)=0.000 E(CDIH)=15.331 E(NCS )=0.000 E(NOE )=56.008 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.451 E(kin)=25.725 temperature=1.595 | | Etotal =44.726 grad(E)=0.243 E(BOND)=34.869 E(ANGL)=20.598 | | E(DIHE)=9.466 E(IMPR)=7.129 E(VDW )=32.190 E(ELEC)=40.428 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=3.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12643.806 E(kin)=3258.149 temperature=202.043 | | Etotal =-15901.954 grad(E)=22.844 E(BOND)=1400.881 E(ANGL)=1009.314 | | E(DIHE)=2854.207 E(IMPR)=220.929 E(VDW )=974.283 E(ELEC)=-22435.629 | | E(HARM)=0.000 E(CDIH)=14.533 E(NCS )=0.000 E(NOE )=59.528 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.284 E(kin)=38.642 temperature=2.396 | | Etotal =131.927 grad(E)=0.354 E(BOND)=39.587 E(ANGL)=32.310 | | E(DIHE)=12.095 E(IMPR)=14.382 E(VDW )=35.861 E(ELEC)=63.045 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=5.701 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 734764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12799.238 E(kin)=3240.949 temperature=200.976 | | Etotal =-16040.186 grad(E)=22.166 E(BOND)=1419.611 E(ANGL)=953.462 | | E(DIHE)=2838.243 E(IMPR)=212.581 E(VDW )=921.622 E(ELEC)=-22459.276 | | E(HARM)=0.000 E(CDIH)=9.962 E(NCS )=0.000 E(NOE )=63.608 | | 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)=-12802.754 E(kin)=3223.334 temperature=199.884 | | Etotal =-16026.088 grad(E)=22.593 E(BOND)=1386.546 E(ANGL)=980.471 | | E(DIHE)=2845.643 E(IMPR)=215.922 E(VDW )=924.729 E(ELEC)=-22456.978 | | E(HARM)=0.000 E(CDIH)=13.465 E(NCS )=0.000 E(NOE )=64.114 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.202 E(kin)=22.692 temperature=1.407 | | Etotal =24.337 grad(E)=0.309 E(BOND)=37.081 E(ANGL)=19.230 | | E(DIHE)=9.433 E(IMPR)=9.486 E(VDW )=9.940 E(ELEC)=31.456 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=4.409 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12696.788 E(kin)=3246.544 temperature=201.323 | | Etotal =-15943.332 grad(E)=22.760 E(BOND)=1396.103 E(ANGL)=999.700 | | E(DIHE)=2851.352 E(IMPR)=219.260 E(VDW )=957.765 E(ELEC)=-22442.746 | | E(HARM)=0.000 E(CDIH)=14.177 E(NCS )=0.000 E(NOE )=61.057 | | 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 150 steps ----------------------- | E(kin)+E(total)=145.191 E(kin)=37.901 temperature=2.350 | | Etotal =123.389 grad(E)=0.359 E(BOND)=39.354 E(ANGL)=31.687 | | E(DIHE)=11.979 E(IMPR)=13.170 E(VDW )=37.894 E(ELEC)=55.505 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=5.729 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12784.432 E(kin)=3217.959 temperature=199.550 | | Etotal =-16002.392 grad(E)=22.787 E(BOND)=1421.974 E(ANGL)=998.172 | | E(DIHE)=2837.050 E(IMPR)=233.787 E(VDW )=991.395 E(ELEC)=-22550.928 | | E(HARM)=0.000 E(CDIH)=13.326 E(NCS )=0.000 E(NOE )=52.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12775.082 E(kin)=3224.284 temperature=199.943 | | Etotal =-15999.367 grad(E)=22.654 E(BOND)=1386.817 E(ANGL)=986.513 | | E(DIHE)=2843.289 E(IMPR)=219.476 E(VDW )=934.537 E(ELEC)=-22441.333 | | E(HARM)=0.000 E(CDIH)=14.751 E(NCS )=0.000 E(NOE )=56.584 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.349 E(kin)=21.936 temperature=1.360 | | Etotal =25.333 grad(E)=0.209 E(BOND)=30.531 E(ANGL)=16.850 | | E(DIHE)=3.854 E(IMPR)=9.356 E(VDW )=29.322 E(ELEC)=48.455 | | E(HARM)=0.000 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=3.711 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12716.362 E(kin)=3240.979 temperature=200.978 | | Etotal =-15957.341 grad(E)=22.734 E(BOND)=1393.781 E(ANGL)=996.403 | | E(DIHE)=2849.336 E(IMPR)=219.314 E(VDW )=951.958 E(ELEC)=-22442.392 | | E(HARM)=0.000 E(CDIH)=14.320 E(NCS )=0.000 E(NOE )=59.939 | | 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 200 steps ----------------------- | E(kin)+E(total)=130.455 E(kin)=35.924 temperature=2.228 | | Etotal =110.308 grad(E)=0.332 E(BOND)=37.560 E(ANGL)=29.269 | | E(DIHE)=11.114 E(IMPR)=12.328 E(VDW )=37.324 E(ELEC)=53.833 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=5.640 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/ps] : 0.00079 0.02666 0.03324 ang. mom. [amu A/ps] : 87556.40367 103744.79412 -55080.67351 kin. ener. [Kcal/mol] : 0.58706 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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)=-13174.594 E(kin)=2804.159 temperature=173.890 | | Etotal =-15978.753 grad(E)=22.860 E(BOND)=1400.738 E(ANGL)=1034.214 | | E(DIHE)=2837.050 E(IMPR)=242.622 E(VDW )=991.395 E(ELEC)=-22550.928 | | E(HARM)=0.000 E(CDIH)=13.326 E(NCS )=0.000 E(NOE )=52.832 | | 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 737313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13629.614 E(kin)=2888.561 temperature=179.124 | | Etotal =-16518.175 grad(E)=21.388 E(BOND)=1358.968 E(ANGL)=846.735 | | E(DIHE)=2845.148 E(IMPR)=194.865 E(VDW )=999.837 E(ELEC)=-22841.088 | | E(HARM)=0.000 E(CDIH)=14.795 E(NCS )=0.000 E(NOE )=62.566 | | 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)=-13426.330 E(kin)=2879.265 temperature=178.547 | | Etotal =-16305.595 grad(E)=21.709 E(BOND)=1329.230 E(ANGL)=925.928 | | E(DIHE)=2844.031 E(IMPR)=205.815 E(VDW )=992.913 E(ELEC)=-22673.905 | | E(HARM)=0.000 E(CDIH)=14.812 E(NCS )=0.000 E(NOE )=55.581 | | 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)=130.694 E(kin)=29.038 temperature=1.801 | | Etotal =123.993 grad(E)=0.417 E(BOND)=36.645 E(ANGL)=36.279 | | E(DIHE)=2.634 E(IMPR)=11.367 E(VDW )=14.246 E(ELEC)=90.193 | | E(HARM)=0.000 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=3.263 | | 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 737710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13727.987 E(kin)=2849.000 temperature=176.671 | | Etotal =-16576.987 grad(E)=21.010 E(BOND)=1337.432 E(ANGL)=860.416 | | E(DIHE)=2849.195 E(IMPR)=193.769 E(VDW )=1018.771 E(ELEC)=-22905.743 | | E(HARM)=0.000 E(CDIH)=13.675 E(NCS )=0.000 E(NOE )=55.498 | | 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)=-13702.921 E(kin)=2832.548 temperature=175.650 | | Etotal =-16535.470 grad(E)=21.194 E(BOND)=1306.751 E(ANGL)=875.896 | | E(DIHE)=2841.817 E(IMPR)=191.370 E(VDW )=1033.499 E(ELEC)=-22860.825 | | E(HARM)=0.000 E(CDIH)=12.325 E(NCS )=0.000 E(NOE )=63.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.157 E(kin)=21.028 temperature=1.304 | | Etotal =19.429 grad(E)=0.178 E(BOND)=33.873 E(ANGL)=16.584 | | E(DIHE)=4.786 E(IMPR)=5.420 E(VDW )=19.701 E(ELEC)=30.743 | | E(HARM)=0.000 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=5.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13564.626 E(kin)=2855.906 temperature=177.099 | | Etotal =-16420.532 grad(E)=21.452 E(BOND)=1317.990 E(ANGL)=900.912 | | E(DIHE)=2842.924 E(IMPR)=198.592 E(VDW )=1013.206 E(ELEC)=-22767.365 | | E(HARM)=0.000 E(CDIH)=13.568 E(NCS )=0.000 E(NOE )=59.640 | | 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 100 steps ----------------------- | E(kin)+E(total)=166.826 E(kin)=34.471 temperature=2.138 | | Etotal =145.212 grad(E)=0.411 E(BOND)=37.033 E(ANGL)=37.701 | | E(DIHE)=4.018 E(IMPR)=11.466 E(VDW )=26.596 E(ELEC)=115.216 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=5.966 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 739376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13665.673 E(kin)=2847.474 temperature=176.576 | | Etotal =-16513.147 grad(E)=21.389 E(BOND)=1329.331 E(ANGL)=881.752 | | E(DIHE)=2855.546 E(IMPR)=199.930 E(VDW )=1019.847 E(ELEC)=-22864.360 | | E(HARM)=0.000 E(CDIH)=12.614 E(NCS )=0.000 E(NOE )=52.194 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13709.564 E(kin)=2814.740 temperature=174.546 | | Etotal =-16524.304 grad(E)=21.201 E(BOND)=1301.228 E(ANGL)=878.080 | | E(DIHE)=2852.432 E(IMPR)=194.402 E(VDW )=1035.889 E(ELEC)=-22853.091 | | E(HARM)=0.000 E(CDIH)=13.850 E(NCS )=0.000 E(NOE )=52.906 | | 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)=30.004 E(kin)=19.773 temperature=1.226 | | Etotal =36.492 grad(E)=0.180 E(BOND)=32.774 E(ANGL)=19.669 | | E(DIHE)=4.028 E(IMPR)=5.396 E(VDW )=17.501 E(ELEC)=26.916 | | E(HARM)=0.000 E(CDIH)=2.328 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13612.939 E(kin)=2842.184 temperature=176.248 | | Etotal =-16455.123 grad(E)=21.368 E(BOND)=1312.403 E(ANGL)=893.301 | | E(DIHE)=2846.093 E(IMPR)=197.196 E(VDW )=1020.767 E(ELEC)=-22795.940 | | E(HARM)=0.000 E(CDIH)=13.662 E(NCS )=0.000 E(NOE )=57.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.370 E(kin)=36.043 temperature=2.235 | | Etotal =129.979 grad(E)=0.371 E(BOND)=36.534 E(ANGL)=34.531 | | E(DIHE)=6.022 E(IMPR)=10.062 E(VDW )=26.229 E(ELEC)=103.559 | | E(HARM)=0.000 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=6.246 | | 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 740864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13689.629 E(kin)=2849.638 temperature=176.710 | | Etotal =-16539.267 grad(E)=21.253 E(BOND)=1319.580 E(ANGL)=894.540 | | E(DIHE)=2836.082 E(IMPR)=215.366 E(VDW )=1035.505 E(ELEC)=-22914.849 | | E(HARM)=0.000 E(CDIH)=13.746 E(NCS )=0.000 E(NOE )=60.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13693.876 E(kin)=2825.412 temperature=175.208 | | Etotal =-16519.289 grad(E)=21.210 E(BOND)=1297.002 E(ANGL)=877.889 | | E(DIHE)=2847.879 E(IMPR)=198.926 E(VDW )=1032.922 E(ELEC)=-22844.204 | | E(HARM)=0.000 E(CDIH)=12.486 E(NCS )=0.000 E(NOE )=57.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.598 E(kin)=21.199 temperature=1.315 | | Etotal =22.767 grad(E)=0.149 E(BOND)=36.271 E(ANGL)=15.540 | | E(DIHE)=6.526 E(IMPR)=8.734 E(VDW )=8.230 E(ELEC)=35.413 | | E(HARM)=0.000 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=3.353 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13633.173 E(kin)=2837.991 temperature=175.988 | | Etotal =-16471.164 grad(E)=21.329 E(BOND)=1308.553 E(ANGL)=889.448 | | E(DIHE)=2846.540 E(IMPR)=197.628 E(VDW )=1023.806 E(ELEC)=-22808.006 | | E(HARM)=0.000 E(CDIH)=13.368 E(NCS )=0.000 E(NOE )=57.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.562 E(kin)=33.755 temperature=2.093 | | Etotal =116.501 grad(E)=0.337 E(BOND)=37.073 E(ANGL)=31.610 | | E(DIHE)=6.200 E(IMPR)=9.776 E(VDW )=23.677 E(ELEC)=93.774 | | E(HARM)=0.000 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=5.666 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/ps] : -0.00541 0.00827 -0.02973 ang. mom. [amu A/ps] : 4058.46512 7041.41332 70972.49048 kin. ener. [Kcal/mol] : 0.31728 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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)=-14101.639 E(kin)=2406.470 temperature=149.229 | | Etotal =-16508.109 grad(E)=21.416 E(BOND)=1309.316 E(ANGL)=927.592 | | E(DIHE)=2836.082 E(IMPR)=223.736 E(VDW )=1035.505 E(ELEC)=-22914.849 | | E(HARM)=0.000 E(CDIH)=13.746 E(NCS )=0.000 E(NOE )=60.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14556.485 E(kin)=2450.093 temperature=151.934 | | Etotal =-17006.578 grad(E)=19.670 E(BOND)=1233.933 E(ANGL)=782.532 | | E(DIHE)=2846.314 E(IMPR)=178.929 E(VDW )=1009.799 E(ELEC)=-23129.568 | | E(HARM)=0.000 E(CDIH)=9.664 E(NCS )=0.000 E(NOE )=61.820 | | 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)=-14358.706 E(kin)=2474.731 temperature=153.462 | | Etotal =-16833.437 grad(E)=20.086 E(BOND)=1221.025 E(ANGL)=824.778 | | E(DIHE)=2839.771 E(IMPR)=187.023 E(VDW )=1000.124 E(ELEC)=-22976.030 | | E(HARM)=0.000 E(CDIH)=11.324 E(NCS )=0.000 E(NOE )=58.548 | | 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)=144.665 E(kin)=25.664 temperature=1.591 | | Etotal =134.425 grad(E)=0.353 E(BOND)=35.664 E(ANGL)=30.521 | | E(DIHE)=4.407 E(IMPR)=9.523 E(VDW )=20.030 E(ELEC)=78.715 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=2.070 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 743695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14641.578 E(kin)=2418.457 temperature=149.972 | | Etotal =-17060.035 grad(E)=19.396 E(BOND)=1222.319 E(ANGL)=780.387 | | E(DIHE)=2839.650 E(IMPR)=173.961 E(VDW )=1170.044 E(ELEC)=-23317.987 | | E(HARM)=0.000 E(CDIH)=13.819 E(NCS )=0.000 E(NOE )=57.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14610.492 E(kin)=2427.737 temperature=150.548 | | Etotal =-17038.229 grad(E)=19.636 E(BOND)=1205.413 E(ANGL)=777.209 | | E(DIHE)=2850.586 E(IMPR)=174.460 E(VDW )=1106.852 E(ELEC)=-23218.378 | | E(HARM)=0.000 E(CDIH)=10.380 E(NCS )=0.000 E(NOE )=55.249 | | 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)=32.465 E(kin)=22.619 temperature=1.403 | | Etotal =35.504 grad(E)=0.180 E(BOND)=31.233 E(ANGL)=17.894 | | E(DIHE)=3.267 E(IMPR)=5.621 E(VDW )=38.844 E(ELEC)=63.317 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=3.965 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14484.599 E(kin)=2451.234 temperature=152.005 | | Etotal =-16935.833 grad(E)=19.861 E(BOND)=1213.219 E(ANGL)=800.993 | | E(DIHE)=2845.178 E(IMPR)=180.742 E(VDW )=1053.488 E(ELEC)=-23097.204 | | E(HARM)=0.000 E(CDIH)=10.852 E(NCS )=0.000 E(NOE )=56.898 | | 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 100 steps ----------------------- | E(kin)+E(total)=163.829 E(kin)=33.723 temperature=2.091 | | Etotal =141.952 grad(E)=0.359 E(BOND)=34.419 E(ANGL)=34.519 | | E(DIHE)=6.655 E(IMPR)=10.030 E(VDW )=61.667 E(ELEC)=140.662 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=3.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14641.758 E(kin)=2422.284 temperature=150.209 | | Etotal =-17064.042 grad(E)=19.537 E(BOND)=1243.984 E(ANGL)=751.626 | | E(DIHE)=2840.253 E(IMPR)=174.060 E(VDW )=1152.748 E(ELEC)=-23296.168 | | E(HARM)=0.000 E(CDIH)=10.270 E(NCS )=0.000 E(NOE )=59.184 | | 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)=-14651.671 E(kin)=2419.554 temperature=150.040 | | Etotal =-17071.225 grad(E)=19.556 E(BOND)=1204.393 E(ANGL)=777.588 | | E(DIHE)=2840.464 E(IMPR)=168.030 E(VDW )=1165.174 E(ELEC)=-23300.785 | | E(HARM)=0.000 E(CDIH)=11.246 E(NCS )=0.000 E(NOE )=62.666 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.373 E(kin)=18.588 temperature=1.153 | | Etotal =21.063 grad(E)=0.187 E(BOND)=30.857 E(ANGL)=13.792 | | E(DIHE)=3.066 E(IMPR)=5.803 E(VDW )=23.398 E(ELEC)=33.536 | | E(HARM)=0.000 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=2.689 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14540.289 E(kin)=2440.674 temperature=151.350 | | Etotal =-16980.963 grad(E)=19.759 E(BOND)=1210.277 E(ANGL)=793.192 | | E(DIHE)=2843.607 E(IMPR)=176.504 E(VDW )=1090.716 E(ELEC)=-23165.064 | | E(HARM)=0.000 E(CDIH)=10.983 E(NCS )=0.000 E(NOE )=58.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.394 E(kin)=33.111 temperature=2.053 | | Etotal =132.872 grad(E)=0.344 E(BOND)=33.533 E(ANGL)=31.297 | | E(DIHE)=6.132 E(IMPR)=10.687 E(VDW )=74.092 E(ELEC)=150.915 | | E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=4.276 | | 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 744869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14664.306 E(kin)=2414.753 temperature=149.742 | | Etotal =-17079.059 grad(E)=19.561 E(BOND)=1202.258 E(ANGL)=762.516 | | E(DIHE)=2834.086 E(IMPR)=186.622 E(VDW )=1163.432 E(ELEC)=-23298.792 | | E(HARM)=0.000 E(CDIH)=10.868 E(NCS )=0.000 E(NOE )=59.951 | | 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)=-14655.507 E(kin)=2421.648 temperature=150.170 | | Etotal =-17077.155 grad(E)=19.548 E(BOND)=1193.560 E(ANGL)=782.768 | | E(DIHE)=2832.459 E(IMPR)=174.088 E(VDW )=1136.450 E(ELEC)=-23266.623 | | E(HARM)=0.000 E(CDIH)=13.660 E(NCS )=0.000 E(NOE )=56.484 | | 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)=19.787 E(kin)=17.362 temperature=1.077 | | Etotal =24.621 grad(E)=0.129 E(BOND)=25.059 E(ANGL)=12.369 | | E(DIHE)=5.893 E(IMPR)=8.565 E(VDW )=15.412 E(ELEC)=25.317 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=3.541 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14569.094 E(kin)=2435.918 temperature=151.055 | | Etotal =-17005.011 grad(E)=19.706 E(BOND)=1206.098 E(ANGL)=790.586 | | E(DIHE)=2840.820 E(IMPR)=175.900 E(VDW )=1102.150 E(ELEC)=-23190.454 | | E(HARM)=0.000 E(CDIH)=11.653 E(NCS )=0.000 E(NOE )=58.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.866 E(kin)=31.072 temperature=1.927 | | Etotal =122.995 grad(E)=0.318 E(BOND)=32.446 E(ANGL)=28.165 | | E(DIHE)=7.758 E(IMPR)=10.251 E(VDW )=67.592 E(ELEC)=138.476 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=4.228 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/ps] : -0.01063 -0.00719 -0.01757 ang. mom. [amu A/ps] :-100477.80742 34947.69690 57881.52796 kin. ener. [Kcal/mol] : 0.15305 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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)=-15068.114 E(kin)=1977.317 temperature=122.616 | | Etotal =-17045.432 grad(E)=19.745 E(BOND)=1202.258 E(ANGL)=790.693 | | E(DIHE)=2834.086 E(IMPR)=192.072 E(VDW )=1163.432 E(ELEC)=-23298.792 | | E(HARM)=0.000 E(CDIH)=10.868 E(NCS )=0.000 E(NOE )=59.951 | | 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 745619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15468.377 E(kin)=2034.399 temperature=126.156 | | Etotal =-17502.776 grad(E)=18.258 E(BOND)=1145.087 E(ANGL)=690.444 | | E(DIHE)=2830.283 E(IMPR)=163.112 E(VDW )=1215.832 E(ELEC)=-23612.399 | | E(HARM)=0.000 E(CDIH)=9.241 E(NCS )=0.000 E(NOE )=55.623 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15316.051 E(kin)=2065.505 temperature=128.085 | | Etotal =-17381.556 grad(E)=18.508 E(BOND)=1121.304 E(ANGL)=721.289 | | E(DIHE)=2831.590 E(IMPR)=162.039 E(VDW )=1143.937 E(ELEC)=-23431.147 | | E(HARM)=0.000 E(CDIH)=12.065 E(NCS )=0.000 E(NOE )=57.366 | | 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)=129.264 E(kin)=30.236 temperature=1.875 | | Etotal =111.000 grad(E)=0.387 E(BOND)=23.276 E(ANGL)=22.372 | | E(DIHE)=3.972 E(IMPR)=6.899 E(VDW )=37.832 E(ELEC)=105.965 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=3.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15561.452 E(kin)=2051.287 temperature=127.203 | | Etotal =-17612.739 grad(E)=17.617 E(BOND)=1113.681 E(ANGL)=679.507 | | E(DIHE)=2841.567 E(IMPR)=157.466 E(VDW )=1191.070 E(ELEC)=-23661.984 | | E(HARM)=0.000 E(CDIH)=13.702 E(NCS )=0.000 E(NOE )=52.253 | | 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)=-15520.505 E(kin)=2026.951 temperature=125.694 | | Etotal =-17547.456 grad(E)=18.078 E(BOND)=1106.154 E(ANGL)=692.597 | | E(DIHE)=2835.879 E(IMPR)=158.181 E(VDW )=1211.642 E(ELEC)=-23620.854 | | E(HARM)=0.000 E(CDIH)=11.394 E(NCS )=0.000 E(NOE )=57.551 | | 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)=22.659 E(kin)=19.577 temperature=1.214 | | Etotal =29.703 grad(E)=0.319 E(BOND)=23.636 E(ANGL)=15.143 | | E(DIHE)=3.172 E(IMPR)=5.431 E(VDW )=11.025 E(ELEC)=20.696 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=3.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15418.278 E(kin)=2046.228 temperature=126.890 | | Etotal =-17464.506 grad(E)=18.293 E(BOND)=1113.729 E(ANGL)=706.943 | | E(DIHE)=2833.735 E(IMPR)=160.110 E(VDW )=1177.790 E(ELEC)=-23526.000 | | E(HARM)=0.000 E(CDIH)=11.729 E(NCS )=0.000 E(NOE )=57.459 | | 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 100 steps ----------------------- | E(kin)+E(total)=138.064 E(kin)=31.943 temperature=1.981 | | Etotal =116.113 grad(E)=0.415 E(BOND)=24.649 E(ANGL)=23.890 | | E(DIHE)=4.185 E(IMPR)=6.501 E(VDW )=43.845 E(ELEC)=121.760 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=3.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15563.870 E(kin)=2034.108 temperature=126.138 | | Etotal =-17597.977 grad(E)=17.849 E(BOND)=1114.057 E(ANGL)=680.059 | | E(DIHE)=2847.598 E(IMPR)=159.062 E(VDW )=1150.456 E(ELEC)=-23614.211 | | E(HARM)=0.000 E(CDIH)=10.830 E(NCS )=0.000 E(NOE )=54.171 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15567.337 E(kin)=2015.974 temperature=125.013 | | Etotal =-17583.312 grad(E)=17.979 E(BOND)=1098.510 E(ANGL)=683.170 | | E(DIHE)=2847.314 E(IMPR)=150.977 E(VDW )=1176.805 E(ELEC)=-23606.069 | | E(HARM)=0.000 E(CDIH)=11.852 E(NCS )=0.000 E(NOE )=54.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.060 E(kin)=16.521 temperature=1.024 | | Etotal =18.242 grad(E)=0.259 E(BOND)=19.551 E(ANGL)=13.664 | | E(DIHE)=3.218 E(IMPR)=4.422 E(VDW )=22.102 E(ELEC)=26.566 | | E(HARM)=0.000 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=2.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15467.964 E(kin)=2036.143 temperature=126.264 | | Etotal =-17504.108 grad(E)=18.188 E(BOND)=1108.656 E(ANGL)=699.019 | | E(DIHE)=2838.261 E(IMPR)=157.066 E(VDW )=1177.461 E(ELEC)=-23552.690 | | E(HARM)=0.000 E(CDIH)=11.770 E(NCS )=0.000 E(NOE )=56.349 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.898 E(kin)=31.219 temperature=1.936 | | Etotal =110.615 grad(E)=0.399 E(BOND)=24.165 E(ANGL)=23.839 | | E(DIHE)=7.490 E(IMPR)=7.296 E(VDW )=38.009 E(ELEC)=107.441 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=3.442 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15563.750 E(kin)=2043.191 temperature=126.701 | | Etotal =-17606.940 grad(E)=17.924 E(BOND)=1113.004 E(ANGL)=698.262 | | E(DIHE)=2828.319 E(IMPR)=164.685 E(VDW )=1159.546 E(ELEC)=-23634.141 | | E(HARM)=0.000 E(CDIH)=12.037 E(NCS )=0.000 E(NOE )=51.347 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15558.582 E(kin)=2016.244 temperature=125.030 | | Etotal =-17574.826 grad(E)=17.985 E(BOND)=1099.040 E(ANGL)=694.000 | | E(DIHE)=2839.155 E(IMPR)=165.135 E(VDW )=1154.154 E(ELEC)=-23593.446 | | E(HARM)=0.000 E(CDIH)=12.069 E(NCS )=0.000 E(NOE )=55.067 | | 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)=8.532 E(kin)=13.083 temperature=0.811 | | Etotal =14.856 grad(E)=0.124 E(BOND)=20.727 E(ANGL)=11.595 | | E(DIHE)=4.284 E(IMPR)=7.121 E(VDW )=12.351 E(ELEC)=24.717 | | E(HARM)=0.000 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=4.401 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15490.619 E(kin)=2031.168 temperature=125.956 | | Etotal =-17521.787 grad(E)=18.138 E(BOND)=1106.252 E(ANGL)=697.764 | | E(DIHE)=2838.485 E(IMPR)=159.083 E(VDW )=1171.635 E(ELEC)=-23562.879 | | E(HARM)=0.000 E(CDIH)=11.845 E(NCS )=0.000 E(NOE )=56.029 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.673 E(kin)=29.120 temperature=1.806 | | Etotal =100.845 grad(E)=0.362 E(BOND)=23.721 E(ANGL)=21.554 | | E(DIHE)=6.842 E(IMPR)=8.051 E(VDW )=34.978 E(ELEC)=95.509 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=3.747 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/ps] : 0.00882 0.01782 0.01274 ang. mom. [amu A/ps] : 147651.28546 -94676.79316 3497.81950 kin. ener. [Kcal/mol] : 0.18019 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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)=-15958.495 E(kin)=1623.447 temperature=100.672 | | Etotal =-17581.942 grad(E)=18.070 E(BOND)=1113.004 E(ANGL)=723.261 | | E(DIHE)=2828.319 E(IMPR)=164.685 E(VDW )=1159.546 E(ELEC)=-23634.141 | | E(HARM)=0.000 E(CDIH)=12.037 E(NCS )=0.000 E(NOE )=51.347 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16387.619 E(kin)=1603.819 temperature=99.455 | | Etotal =-17991.437 grad(E)=16.535 E(BOND)=1021.792 E(ANGL)=623.042 | | E(DIHE)=2832.691 E(IMPR)=136.020 E(VDW )=1169.725 E(ELEC)=-23844.327 | | E(HARM)=0.000 E(CDIH)=11.202 E(NCS )=0.000 E(NOE )=58.419 | | 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)=-16219.371 E(kin)=1664.303 temperature=103.206 | | Etotal =-17883.674 grad(E)=16.616 E(BOND)=1025.684 E(ANGL)=628.525 | | E(DIHE)=2834.697 E(IMPR)=144.175 E(VDW )=1155.317 E(ELEC)=-23741.063 | | E(HARM)=0.000 E(CDIH)=11.962 E(NCS )=0.000 E(NOE )=57.030 | | 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 50 steps ----------------------- | E(kin)+E(total)=131.295 E(kin)=25.561 temperature=1.585 | | Etotal =113.015 grad(E)=0.383 E(BOND)=27.465 E(ANGL)=23.969 | | E(DIHE)=3.326 E(IMPR)=8.060 E(VDW )=17.175 E(ELEC)=84.235 | | E(HARM)=0.000 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=2.765 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16446.184 E(kin)=1614.909 temperature=100.143 | | Etotal =-18061.093 grad(E)=16.036 E(BOND)=1032.177 E(ANGL)=576.630 | | E(DIHE)=2838.742 E(IMPR)=141.613 E(VDW )=1250.955 E(ELEC)=-23965.435 | | E(HARM)=0.000 E(CDIH)=9.518 E(NCS )=0.000 E(NOE )=54.706 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16416.885 E(kin)=1619.659 temperature=100.437 | | Etotal =-18036.544 grad(E)=16.132 E(BOND)=1007.765 E(ANGL)=597.075 | | E(DIHE)=2837.381 E(IMPR)=134.365 E(VDW )=1218.265 E(ELEC)=-23897.667 | | E(HARM)=0.000 E(CDIH)=10.830 E(NCS )=0.000 E(NOE )=55.442 | | 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)=16.167 E(kin)=13.105 temperature=0.813 | | Etotal =21.329 grad(E)=0.234 E(BOND)=23.020 E(ANGL)=12.933 | | E(DIHE)=3.237 E(IMPR)=4.578 E(VDW )=32.134 E(ELEC)=51.698 | | E(HARM)=0.000 E(CDIH)=1.112 E(NCS )=0.000 E(NOE )=2.824 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16318.128 E(kin)=1641.981 temperature=101.822 | | Etotal =-17960.109 grad(E)=16.374 E(BOND)=1016.725 E(ANGL)=612.800 | | E(DIHE)=2836.039 E(IMPR)=139.270 E(VDW )=1186.791 E(ELEC)=-23819.365 | | E(HARM)=0.000 E(CDIH)=11.396 E(NCS )=0.000 E(NOE )=56.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.025 E(kin)=30.180 temperature=1.872 | | Etotal =111.606 grad(E)=0.399 E(BOND)=26.877 E(ANGL)=24.863 | | E(DIHE)=3.546 E(IMPR)=8.187 E(VDW )=40.674 E(ELEC)=104.954 | | E(HARM)=0.000 E(CDIH)=1.521 E(NCS )=0.000 E(NOE )=2.905 | | 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 747919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16451.112 E(kin)=1630.828 temperature=101.130 | | Etotal =-18081.940 grad(E)=15.814 E(BOND)=1034.062 E(ANGL)=571.090 | | E(DIHE)=2825.973 E(IMPR)=136.875 E(VDW )=1299.200 E(ELEC)=-24018.618 | | E(HARM)=0.000 E(CDIH)=11.286 E(NCS )=0.000 E(NOE )=58.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16448.447 E(kin)=1613.276 temperature=100.042 | | Etotal =-18061.723 grad(E)=16.067 E(BOND)=1011.136 E(ANGL)=589.618 | | E(DIHE)=2835.131 E(IMPR)=136.333 E(VDW )=1288.030 E(ELEC)=-23989.148 | | E(HARM)=0.000 E(CDIH)=10.856 E(NCS )=0.000 E(NOE )=56.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.426 E(kin)=11.891 temperature=0.737 | | Etotal =12.893 grad(E)=0.200 E(BOND)=21.274 E(ANGL)=10.074 | | E(DIHE)=4.408 E(IMPR)=4.236 E(VDW )=22.969 E(ELEC)=33.135 | | E(HARM)=0.000 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=1.572 | | 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)=-16361.567 E(kin)=1632.413 temperature=101.228 | | Etotal =-17993.980 grad(E)=16.272 E(BOND)=1014.862 E(ANGL)=605.073 | | E(DIHE)=2835.736 E(IMPR)=138.291 E(VDW )=1220.537 E(ELEC)=-23875.960 | | E(HARM)=0.000 E(CDIH)=11.216 E(NCS )=0.000 E(NOE )=56.264 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.948 E(kin)=28.939 temperature=1.795 | | Etotal =103.218 grad(E)=0.375 E(BOND)=25.286 E(ANGL)=23.777 | | E(DIHE)=3.879 E(IMPR)=7.251 E(VDW )=59.636 E(ELEC)=118.808 | | E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=2.540 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 748948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16427.763 E(kin)=1608.197 temperature=99.727 | | Etotal =-18035.959 grad(E)=16.210 E(BOND)=1025.532 E(ANGL)=597.692 | | E(DIHE)=2827.730 E(IMPR)=140.971 E(VDW )=1271.502 E(ELEC)=-23963.436 | | E(HARM)=0.000 E(CDIH)=11.130 E(NCS )=0.000 E(NOE )=52.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16441.613 E(kin)=1609.671 temperature=99.818 | | Etotal =-18051.283 grad(E)=16.092 E(BOND)=1008.350 E(ANGL)=597.128 | | E(DIHE)=2830.656 E(IMPR)=135.409 E(VDW )=1301.388 E(ELEC)=-23991.211 | | E(HARM)=0.000 E(CDIH)=11.012 E(NCS )=0.000 E(NOE )=55.984 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.218 E(kin)=11.489 temperature=0.712 | | Etotal =18.088 grad(E)=0.158 E(BOND)=22.436 E(ANGL)=9.637 | | E(DIHE)=2.020 E(IMPR)=3.721 E(VDW )=19.934 E(ELEC)=32.154 | | E(HARM)=0.000 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=2.625 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16381.579 E(kin)=1626.727 temperature=100.876 | | Etotal =-18008.306 grad(E)=16.227 E(BOND)=1013.234 E(ANGL)=603.086 | | E(DIHE)=2834.466 E(IMPR)=137.571 E(VDW )=1240.750 E(ELEC)=-23904.772 | | E(HARM)=0.000 E(CDIH)=11.165 E(NCS )=0.000 E(NOE )=56.194 | | 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 200 steps ----------------------- | E(kin)+E(total)=115.493 E(kin)=27.533 temperature=1.707 | | Etotal =93.209 grad(E)=0.343 E(BOND)=24.766 E(ANGL)=21.426 | | E(DIHE)=4.140 E(IMPR)=6.667 E(VDW )=63.185 E(ELEC)=115.479 | | E(HARM)=0.000 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=2.564 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/ps] : 0.01362 0.00535 0.00240 ang. mom. [amu A/ps] : 89432.65542 37188.01067 -39115.33658 kin. ener. [Kcal/mol] : 0.07108 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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)=-16831.293 E(kin)=1204.666 temperature=74.703 | | Etotal =-18035.959 grad(E)=16.210 E(BOND)=1025.532 E(ANGL)=597.692 | | E(DIHE)=2827.730 E(IMPR)=140.971 E(VDW )=1271.502 E(ELEC)=-23963.436 | | E(HARM)=0.000 E(CDIH)=11.130 E(NCS )=0.000 E(NOE )=52.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17272.532 E(kin)=1229.681 temperature=76.254 | | Etotal =-18502.212 grad(E)=13.966 E(BOND)=926.405 E(ANGL)=501.370 | | E(DIHE)=2825.739 E(IMPR)=117.335 E(VDW )=1330.106 E(ELEC)=-24267.902 | | E(HARM)=0.000 E(CDIH)=9.342 E(NCS )=0.000 E(NOE )=55.393 | | 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)=-17109.457 E(kin)=1263.182 temperature=78.332 | | Etotal =-18372.639 grad(E)=14.455 E(BOND)=929.000 E(ANGL)=526.150 | | E(DIHE)=2829.741 E(IMPR)=119.598 E(VDW )=1275.502 E(ELEC)=-24117.879 | | E(HARM)=0.000 E(CDIH)=10.458 E(NCS )=0.000 E(NOE )=54.792 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.192 E(kin)=31.299 temperature=1.941 | | Etotal =109.963 grad(E)=0.439 E(BOND)=20.443 E(ANGL)=19.922 | | E(DIHE)=3.145 E(IMPR)=4.253 E(VDW )=19.350 E(ELEC)=88.983 | | E(HARM)=0.000 E(CDIH)=1.276 E(NCS )=0.000 E(NOE )=1.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17343.087 E(kin)=1226.779 temperature=76.074 | | Etotal =-18569.866 grad(E)=13.778 E(BOND)=917.867 E(ANGL)=499.536 | | E(DIHE)=2823.607 E(IMPR)=124.085 E(VDW )=1337.671 E(ELEC)=-24331.316 | | E(HARM)=0.000 E(CDIH)=8.821 E(NCS )=0.000 E(NOE )=49.862 | | 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)=-17311.501 E(kin)=1217.962 temperature=75.528 | | Etotal =-18529.462 grad(E)=13.911 E(BOND)=908.908 E(ANGL)=508.817 | | E(DIHE)=2825.182 E(IMPR)=116.526 E(VDW )=1345.994 E(ELEC)=-24297.790 | | E(HARM)=0.000 E(CDIH)=9.804 E(NCS )=0.000 E(NOE )=53.097 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.133 E(kin)=13.869 temperature=0.860 | | Etotal =25.237 grad(E)=0.198 E(BOND)=14.728 E(ANGL)=10.535 | | E(DIHE)=2.238 E(IMPR)=3.368 E(VDW )=10.400 E(ELEC)=26.054 | | E(HARM)=0.000 E(CDIH)=0.856 E(NCS )=0.000 E(NOE )=3.601 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17210.479 E(kin)=1240.572 temperature=76.930 | | Etotal =-18451.051 grad(E)=14.183 E(BOND)=918.954 E(ANGL)=517.483 | | E(DIHE)=2827.461 E(IMPR)=118.062 E(VDW )=1310.748 E(ELEC)=-24207.834 | | E(HARM)=0.000 E(CDIH)=10.131 E(NCS )=0.000 E(NOE )=53.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.998 E(kin)=33.124 temperature=2.054 | | Etotal =111.861 grad(E)=0.436 E(BOND)=20.453 E(ANGL)=18.140 | | E(DIHE)=3.556 E(IMPR)=4.132 E(VDW )=38.517 E(ELEC)=111.312 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=2.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17335.093 E(kin)=1219.009 temperature=75.593 | | Etotal =-18554.102 grad(E)=13.725 E(BOND)=887.448 E(ANGL)=516.466 | | E(DIHE)=2828.364 E(IMPR)=112.756 E(VDW )=1317.915 E(ELEC)=-24281.734 | | E(HARM)=0.000 E(CDIH)=12.574 E(NCS )=0.000 E(NOE )=52.109 | | 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)=-17342.715 E(kin)=1208.324 temperature=74.930 | | Etotal =-18551.039 grad(E)=13.824 E(BOND)=903.126 E(ANGL)=506.443 | | E(DIHE)=2825.662 E(IMPR)=112.494 E(VDW )=1348.901 E(ELEC)=-24313.200 | | E(HARM)=0.000 E(CDIH)=10.359 E(NCS )=0.000 E(NOE )=55.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.588 E(kin)=10.748 temperature=0.666 | | Etotal =13.721 grad(E)=0.106 E(BOND)=15.115 E(ANGL)=8.424 | | E(DIHE)=2.678 E(IMPR)=3.628 E(VDW )=16.796 E(ELEC)=21.298 | | E(HARM)=0.000 E(CDIH)=1.321 E(NCS )=0.000 E(NOE )=1.883 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17254.558 E(kin)=1229.823 temperature=76.263 | | Etotal =-18484.380 grad(E)=14.063 E(BOND)=913.678 E(ANGL)=513.803 | | E(DIHE)=2826.862 E(IMPR)=116.206 E(VDW )=1323.466 E(ELEC)=-24242.956 | | E(HARM)=0.000 E(CDIH)=10.207 E(NCS )=0.000 E(NOE )=54.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.603 E(kin)=31.640 temperature=1.962 | | Etotal =103.084 grad(E)=0.399 E(BOND)=20.266 E(ANGL)=16.435 | | E(DIHE)=3.397 E(IMPR)=4.760 E(VDW )=37.504 E(ELEC)=104.300 | | E(HARM)=0.000 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=2.705 | | 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 752217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17310.239 E(kin)=1210.822 temperature=75.085 | | Etotal =-18521.061 grad(E)=14.085 E(BOND)=880.031 E(ANGL)=522.407 | | E(DIHE)=2822.148 E(IMPR)=119.987 E(VDW )=1330.776 E(ELEC)=-24255.777 | | E(HARM)=0.000 E(CDIH)=10.850 E(NCS )=0.000 E(NOE )=48.517 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17324.853 E(kin)=1206.614 temperature=74.824 | | Etotal =-18531.468 grad(E)=13.867 E(BOND)=898.931 E(ANGL)=512.977 | | E(DIHE)=2826.979 E(IMPR)=114.915 E(VDW )=1312.176 E(ELEC)=-24262.683 | | E(HARM)=0.000 E(CDIH)=11.031 E(NCS )=0.000 E(NOE )=54.206 | | 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)=9.813 E(kin)=7.927 temperature=0.492 | | Etotal =12.270 grad(E)=0.121 E(BOND)=13.519 E(ANGL)=6.981 | | E(DIHE)=3.381 E(IMPR)=3.058 E(VDW )=15.357 E(ELEC)=28.156 | | E(HARM)=0.000 E(CDIH)=0.646 E(NCS )=0.000 E(NOE )=2.600 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17272.131 E(kin)=1224.021 temperature=75.903 | | Etotal =-18496.152 grad(E)=14.014 E(BOND)=909.991 E(ANGL)=513.597 | | E(DIHE)=2826.891 E(IMPR)=115.883 E(VDW )=1320.643 E(ELEC)=-24247.888 | | E(HARM)=0.000 E(CDIH)=10.413 E(NCS )=0.000 E(NOE )=54.318 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.397 E(kin)=29.454 temperature=1.826 | | Etotal =91.778 grad(E)=0.361 E(BOND)=19.862 E(ANGL)=14.659 | | E(DIHE)=3.393 E(IMPR)=4.432 E(VDW )=33.731 E(ELEC)=91.815 | | E(HARM)=0.000 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=2.680 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/ps] : 0.01572 0.00570 0.00430 ang. mom. [amu A/ps] : -55069.90387 -19843.96460 -82305.28635 kin. ener. [Kcal/mol] : 0.09630 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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)=-17714.135 E(kin)=806.926 temperature=50.039 | | Etotal =-18521.061 grad(E)=14.085 E(BOND)=880.031 E(ANGL)=522.407 | | E(DIHE)=2822.148 E(IMPR)=119.987 E(VDW )=1330.776 E(ELEC)=-24255.777 | | E(HARM)=0.000 E(CDIH)=10.850 E(NCS )=0.000 E(NOE )=48.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18145.942 E(kin)=825.993 temperature=51.221 | | Etotal =-18971.936 grad(E)=11.294 E(BOND)=796.846 E(ANGL)=419.018 | | E(DIHE)=2813.768 E(IMPR)=94.602 E(VDW )=1359.752 E(ELEC)=-24517.534 | | E(HARM)=0.000 E(CDIH)=11.067 E(NCS )=0.000 E(NOE )=50.546 | | 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)=-17980.669 E(kin)=858.687 temperature=53.248 | | Etotal =-18839.356 grad(E)=12.028 E(BOND)=821.324 E(ANGL)=439.531 | | E(DIHE)=2824.622 E(IMPR)=101.161 E(VDW )=1306.758 E(ELEC)=-24396.499 | | E(HARM)=0.000 E(CDIH)=10.449 E(NCS )=0.000 E(NOE )=53.297 | | 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)=130.525 E(kin)=27.412 temperature=1.700 | | Etotal =110.101 grad(E)=0.529 E(BOND)=18.281 E(ANGL)=23.314 | | E(DIHE)=4.034 E(IMPR)=7.852 E(VDW )=27.425 E(ELEC)=89.140 | | E(HARM)=0.000 E(CDIH)=0.921 E(NCS )=0.000 E(NOE )=2.666 | | 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 754433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18200.442 E(kin)=812.762 temperature=50.401 | | Etotal =-19013.205 grad(E)=11.126 E(BOND)=826.908 E(ANGL)=400.051 | | E(DIHE)=2818.534 E(IMPR)=103.727 E(VDW )=1429.698 E(ELEC)=-24652.427 | | E(HARM)=0.000 E(CDIH)=9.012 E(NCS )=0.000 E(NOE )=51.293 | | 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)=-18175.818 E(kin)=812.555 temperature=50.388 | | Etotal =-18988.374 grad(E)=11.392 E(BOND)=810.065 E(ANGL)=416.116 | | E(DIHE)=2817.407 E(IMPR)=93.304 E(VDW )=1415.780 E(ELEC)=-24605.907 | | E(HARM)=0.000 E(CDIH)=10.252 E(NCS )=0.000 E(NOE )=54.609 | | 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)=17.964 E(kin)=10.409 temperature=0.645 | | Etotal =20.134 grad(E)=0.239 E(BOND)=8.868 E(ANGL)=9.299 | | E(DIHE)=2.634 E(IMPR)=3.905 E(VDW )=19.403 E(ELEC)=32.725 | | E(HARM)=0.000 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=2.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18078.244 E(kin)=835.621 temperature=51.818 | | Etotal =-18913.865 grad(E)=11.710 E(BOND)=815.694 E(ANGL)=427.824 | | E(DIHE)=2821.015 E(IMPR)=97.233 E(VDW )=1361.269 E(ELEC)=-24501.203 | | E(HARM)=0.000 E(CDIH)=10.351 E(NCS )=0.000 E(NOE )=53.953 | | 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 100 steps ----------------------- | E(kin)+E(total)=134.909 E(kin)=31.015 temperature=1.923 | | Etotal =108.698 grad(E)=0.519 E(BOND)=15.431 E(ANGL)=21.262 | | E(DIHE)=4.962 E(IMPR)=7.340 E(VDW )=59.462 E(ELEC)=124.384 | | E(HARM)=0.000 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=2.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18192.396 E(kin)=815.725 temperature=50.584 | | Etotal =-19008.121 grad(E)=11.277 E(BOND)=813.742 E(ANGL)=405.382 | | E(DIHE)=2823.128 E(IMPR)=90.079 E(VDW )=1399.972 E(ELEC)=-24603.695 | | E(HARM)=0.000 E(CDIH)=9.657 E(NCS )=0.000 E(NOE )=53.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18202.656 E(kin)=805.652 temperature=49.960 | | Etotal =-19008.307 grad(E)=11.296 E(BOND)=808.303 E(ANGL)=407.570 | | E(DIHE)=2818.744 E(IMPR)=93.184 E(VDW )=1411.491 E(ELEC)=-24610.374 | | E(HARM)=0.000 E(CDIH)=10.174 E(NCS )=0.000 E(NOE )=52.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.141 E(kin)=9.436 temperature=0.585 | | Etotal =10.384 grad(E)=0.172 E(BOND)=9.014 E(ANGL)=6.636 | | E(DIHE)=2.161 E(IMPR)=3.067 E(VDW )=16.751 E(ELEC)=24.128 | | E(HARM)=0.000 E(CDIH)=0.872 E(NCS )=0.000 E(NOE )=2.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18119.714 E(kin)=825.631 temperature=51.199 | | Etotal =-18945.346 grad(E)=11.572 E(BOND)=813.231 E(ANGL)=421.072 | | E(DIHE)=2820.258 E(IMPR)=95.883 E(VDW )=1378.010 E(ELEC)=-24537.593 | | E(HARM)=0.000 E(CDIH)=10.292 E(NCS )=0.000 E(NOE )=53.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.816 E(kin)=29.505 temperature=1.830 | | Etotal =99.473 grad(E)=0.477 E(BOND)=14.070 E(ANGL)=20.180 | | E(DIHE)=4.372 E(IMPR)=6.535 E(VDW )=54.874 E(ELEC)=114.703 | | E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=2.669 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18163.110 E(kin)=794.218 temperature=49.251 | | Etotal =-18957.328 grad(E)=11.669 E(BOND)=821.299 E(ANGL)=422.202 | | E(DIHE)=2818.777 E(IMPR)=95.635 E(VDW )=1427.701 E(ELEC)=-24605.347 | | E(HARM)=0.000 E(CDIH)=10.246 E(NCS )=0.000 E(NOE )=52.160 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18180.055 E(kin)=802.388 temperature=49.757 | | Etotal =-18982.443 grad(E)=11.370 E(BOND)=805.940 E(ANGL)=407.720 | | E(DIHE)=2823.287 E(IMPR)=93.756 E(VDW )=1402.949 E(ELEC)=-24579.386 | | E(HARM)=0.000 E(CDIH)=9.621 E(NCS )=0.000 E(NOE )=53.670 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.974 E(kin)=6.489 temperature=0.402 | | Etotal =11.467 grad(E)=0.119 E(BOND)=9.127 E(ANGL)=7.114 | | E(DIHE)=2.124 E(IMPR)=3.312 E(VDW )=9.877 E(ELEC)=11.258 | | E(HARM)=0.000 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=1.489 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18134.800 E(kin)=819.820 temperature=50.838 | | Etotal =-18954.620 grad(E)=11.522 E(BOND)=811.408 E(ANGL)=417.734 | | E(DIHE)=2821.015 E(IMPR)=95.351 E(VDW )=1384.244 E(ELEC)=-24548.041 | | E(HARM)=0.000 E(CDIH)=10.124 E(NCS )=0.000 E(NOE )=53.544 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.297 E(kin)=27.654 temperature=1.715 | | Etotal =87.819 grad(E)=0.427 E(BOND)=13.389 E(ANGL)=18.748 | | E(DIHE)=4.146 E(IMPR)=5.968 E(VDW )=48.984 E(ELEC)=101.127 | | E(HARM)=0.000 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=2.430 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/ps] : -0.01307 0.01809 0.00196 ang. mom. [amu A/ps] : -47957.39091 6497.38926 22246.46981 kin. ener. [Kcal/mol] : 0.16225 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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)=-18557.580 E(kin)=399.748 temperature=24.789 | | Etotal =-18957.328 grad(E)=11.669 E(BOND)=821.299 E(ANGL)=422.202 | | E(DIHE)=2818.777 E(IMPR)=95.635 E(VDW )=1427.701 E(ELEC)=-24605.347 | | E(HARM)=0.000 E(CDIH)=10.246 E(NCS )=0.000 E(NOE )=52.160 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18990.226 E(kin)=420.617 temperature=26.083 | | Etotal =-19410.843 grad(E)=8.137 E(BOND)=717.392 E(ANGL)=328.136 | | E(DIHE)=2813.529 E(IMPR)=68.943 E(VDW )=1387.642 E(ELEC)=-24787.479 | | E(HARM)=0.000 E(CDIH)=9.022 E(NCS )=0.000 E(NOE )=51.972 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18837.852 E(kin)=455.959 temperature=28.275 | | Etotal =-19293.812 grad(E)=8.754 E(BOND)=725.098 E(ANGL)=338.430 | | E(DIHE)=2818.533 E(IMPR)=77.287 E(VDW )=1379.889 E(ELEC)=-24694.469 | | E(HARM)=0.000 E(CDIH)=8.368 E(NCS )=0.000 E(NOE )=53.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.046 E(kin)=31.681 temperature=1.965 | | Etotal =108.005 grad(E)=0.754 E(BOND)=17.943 E(ANGL)=19.471 | | E(DIHE)=2.466 E(IMPR)=5.084 E(VDW )=16.477 E(ELEC)=59.546 | | E(HARM)=0.000 E(CDIH)=0.571 E(NCS )=0.000 E(NOE )=1.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19050.809 E(kin)=406.258 temperature=25.193 | | Etotal =-19457.067 grad(E)=7.635 E(BOND)=720.978 E(ANGL)=307.390 | | E(DIHE)=2815.462 E(IMPR)=75.718 E(VDW )=1463.763 E(ELEC)=-24901.359 | | E(HARM)=0.000 E(CDIH)=9.390 E(NCS )=0.000 E(NOE )=51.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19029.819 E(kin)=410.026 temperature=25.426 | | Etotal =-19439.845 grad(E)=7.879 E(BOND)=709.347 E(ANGL)=318.794 | | E(DIHE)=2814.470 E(IMPR)=70.892 E(VDW )=1435.979 E(ELEC)=-24850.512 | | E(HARM)=0.000 E(CDIH)=8.752 E(NCS )=0.000 E(NOE )=52.432 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.348 E(kin)=8.657 temperature=0.537 | | Etotal =15.250 grad(E)=0.275 E(BOND)=10.567 E(ANGL)=6.515 | | E(DIHE)=1.106 E(IMPR)=1.949 E(VDW )=19.685 E(ELEC)=36.521 | | E(HARM)=0.000 E(CDIH)=0.534 E(NCS )=0.000 E(NOE )=1.720 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18933.836 E(kin)=432.993 temperature=26.851 | | Etotal =-19366.829 grad(E)=8.316 E(BOND)=717.223 E(ANGL)=328.612 | | E(DIHE)=2816.502 E(IMPR)=74.090 E(VDW )=1407.934 E(ELEC)=-24772.491 | | E(HARM)=0.000 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=52.742 | | 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 100 steps ----------------------- | E(kin)+E(total)=134.897 E(kin)=32.662 temperature=2.025 | | Etotal =106.209 grad(E)=0.717 E(BOND)=16.698 E(ANGL)=17.526 | | E(DIHE)=2.789 E(IMPR)=5.004 E(VDW )=33.407 E(ELEC)=92.343 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=1.615 | | 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 756824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19041.944 E(kin)=412.272 temperature=25.566 | | Etotal =-19454.217 grad(E)=7.664 E(BOND)=702.285 E(ANGL)=320.682 | | E(DIHE)=2815.889 E(IMPR)=70.457 E(VDW )=1439.250 E(ELEC)=-24860.143 | | E(HARM)=0.000 E(CDIH)=8.702 E(NCS )=0.000 E(NOE )=48.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19048.618 E(kin)=402.250 temperature=24.944 | | Etotal =-19450.868 grad(E)=7.795 E(BOND)=709.504 E(ANGL)=318.575 | | E(DIHE)=2816.627 E(IMPR)=70.570 E(VDW )=1469.036 E(ELEC)=-24895.649 | | E(HARM)=0.000 E(CDIH)=8.767 E(NCS )=0.000 E(NOE )=51.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.170 E(kin)=5.574 temperature=0.346 | | Etotal =6.602 grad(E)=0.159 E(BOND)=8.941 E(ANGL)=5.586 | | E(DIHE)=1.420 E(IMPR)=2.102 E(VDW )=13.507 E(ELEC)=15.216 | | E(HARM)=0.000 E(CDIH)=0.650 E(NCS )=0.000 E(NOE )=1.221 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18972.096 E(kin)=422.745 temperature=26.215 | | Etotal =-19394.842 grad(E)=8.143 E(BOND)=714.650 E(ANGL)=325.266 | | E(DIHE)=2816.543 E(IMPR)=72.916 E(VDW )=1428.302 E(ELEC)=-24813.543 | | E(HARM)=0.000 E(CDIH)=8.629 E(NCS )=0.000 E(NOE )=52.396 | | 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 150 steps ----------------------- | E(kin)+E(total)=122.729 E(kin)=30.522 temperature=1.893 | | Etotal =95.416 grad(E)=0.641 E(BOND)=15.026 E(ANGL)=15.413 | | E(DIHE)=2.421 E(IMPR)=4.574 E(VDW )=40.429 E(ELEC)=95.565 | | E(HARM)=0.000 E(CDIH)=0.616 E(NCS )=0.000 E(NOE )=1.574 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 757154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19016.327 E(kin)=390.360 temperature=24.207 | | Etotal =-19406.687 grad(E)=8.140 E(BOND)=708.057 E(ANGL)=335.226 | | E(DIHE)=2813.811 E(IMPR)=75.646 E(VDW )=1439.248 E(ELEC)=-24839.614 | | E(HARM)=0.000 E(CDIH)=9.871 E(NCS )=0.000 E(NOE )=51.068 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19037.433 E(kin)=399.659 temperature=24.783 | | Etotal =-19437.092 grad(E)=7.858 E(BOND)=704.673 E(ANGL)=320.390 | | E(DIHE)=2815.970 E(IMPR)=73.662 E(VDW )=1430.299 E(ELEC)=-24843.979 | | E(HARM)=0.000 E(CDIH)=9.369 E(NCS )=0.000 E(NOE )=52.523 | | 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)=9.124 E(kin)=4.987 temperature=0.309 | | Etotal =12.726 grad(E)=0.102 E(BOND)=8.380 E(ANGL)=5.303 | | E(DIHE)=1.933 E(IMPR)=2.152 E(VDW )=7.221 E(ELEC)=15.225 | | E(HARM)=0.000 E(CDIH)=0.725 E(NCS )=0.000 E(NOE )=2.238 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18988.430 E(kin)=416.974 temperature=25.857 | | Etotal =-19405.404 grad(E)=8.072 E(BOND)=712.156 E(ANGL)=324.047 | | E(DIHE)=2816.400 E(IMPR)=73.103 E(VDW )=1428.801 E(ELEC)=-24821.152 | | E(HARM)=0.000 E(CDIH)=8.814 E(NCS )=0.000 E(NOE )=52.428 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.082 E(kin)=28.370 temperature=1.759 | | Etotal =84.873 grad(E)=0.571 E(BOND)=14.337 E(ANGL)=13.772 | | E(DIHE)=2.322 E(IMPR)=4.117 E(VDW )=35.209 E(ELEC)=84.149 | | E(HARM)=0.000 E(CDIH)=0.720 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56456 0.08011 -17.86437 velocity [A/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= 16230 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19406.687 grad(E)=8.140 E(BOND)=708.057 E(ANGL)=335.226 | | E(DIHE)=2813.811 E(IMPR)=75.646 E(VDW )=1439.248 E(ELEC)=-24839.614 | | E(HARM)=0.000 E(CDIH)=9.871 E(NCS )=0.000 E(NOE )=51.068 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-19414.696 grad(E)=7.879 E(BOND)=704.323 E(ANGL)=331.838 | | E(DIHE)=2813.772 E(IMPR)=74.968 E(VDW )=1439.144 E(ELEC)=-24839.654 | | E(HARM)=0.000 E(CDIH)=9.860 E(NCS )=0.000 E(NOE )=51.052 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-19474.961 grad(E)=5.706 E(BOND)=675.462 E(ANGL)=306.631 | | E(DIHE)=2813.488 E(IMPR)=70.476 E(VDW )=1438.286 E(ELEC)=-24840.021 | | E(HARM)=0.000 E(CDIH)=9.801 E(NCS )=0.000 E(NOE )=50.916 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-19532.880 grad(E)=4.537 E(BOND)=641.330 E(ANGL)=284.824 | | E(DIHE)=2813.255 E(IMPR)=71.210 E(VDW )=1436.824 E(ELEC)=-24840.899 | | E(HARM)=0.000 E(CDIH)=9.954 E(NCS )=0.000 E(NOE )=50.622 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-19552.284 grad(E)=6.927 E(BOND)=621.676 E(ANGL)=276.318 | | E(DIHE)=2813.353 E(IMPR)=83.639 E(VDW )=1434.696 E(ELEC)=-24842.122 | | E(HARM)=0.000 E(CDIH)=9.728 E(NCS )=0.000 E(NOE )=50.428 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-19558.932 grad(E)=4.344 E(BOND)=626.103 E(ANGL)=278.474 | | E(DIHE)=2813.280 E(IMPR)=69.278 E(VDW )=1435.364 E(ELEC)=-24841.712 | | E(HARM)=0.000 E(CDIH)=9.792 E(NCS )=0.000 E(NOE )=50.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-19589.941 grad(E)=2.387 E(BOND)=614.343 E(ANGL)=269.048 | | E(DIHE)=2813.585 E(IMPR)=63.310 E(VDW )=1433.231 E(ELEC)=-24843.407 | | E(HARM)=0.000 E(CDIH)=9.567 E(NCS )=0.000 E(NOE )=50.382 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-19592.977 grad(E)=2.855 E(BOND)=613.783 E(ANGL)=266.965 | | E(DIHE)=2813.775 E(IMPR)=64.360 E(VDW )=1432.417 E(ELEC)=-24844.127 | | E(HARM)=0.000 E(CDIH)=9.506 E(NCS )=0.000 E(NOE )=50.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-19604.470 grad(E)=3.419 E(BOND)=610.938 E(ANGL)=262.813 | | E(DIHE)=2813.617 E(IMPR)=64.732 E(VDW )=1430.429 E(ELEC)=-24846.888 | | E(HARM)=0.000 E(CDIH)=9.570 E(NCS )=0.000 E(NOE )=50.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-19605.045 grad(E)=2.760 E(BOND)=611.058 E(ANGL)=263.291 | | E(DIHE)=2813.617 E(IMPR)=62.738 E(VDW )=1430.770 E(ELEC)=-24846.393 | | E(HARM)=0.000 E(CDIH)=9.553 E(NCS )=0.000 E(NOE )=50.321 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-19618.005 grad(E)=2.421 E(BOND)=608.309 E(ANGL)=259.996 | | E(DIHE)=2813.560 E(IMPR)=61.298 E(VDW )=1428.829 E(ELEC)=-24849.993 | | E(HARM)=0.000 E(CDIH)=9.719 E(NCS )=0.000 E(NOE )=50.277 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-19618.299 grad(E)=2.803 E(BOND)=608.264 E(ANGL)=259.682 | | E(DIHE)=2813.566 E(IMPR)=62.272 E(VDW )=1428.510 E(ELEC)=-24850.623 | | E(HARM)=0.000 E(CDIH)=9.758 E(NCS )=0.000 E(NOE )=50.272 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-19634.620 grad(E)=2.033 E(BOND)=607.579 E(ANGL)=256.268 | | E(DIHE)=2813.976 E(IMPR)=58.421 E(VDW )=1425.952 E(ELEC)=-24856.775 | | E(HARM)=0.000 E(CDIH)=9.788 E(NCS )=0.000 E(NOE )=50.169 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-19635.545 grad(E)=2.507 E(BOND)=608.478 E(ANGL)=255.970 | | E(DIHE)=2814.151 E(IMPR)=59.263 E(VDW )=1425.263 E(ELEC)=-24858.619 | | E(HARM)=0.000 E(CDIH)=9.803 E(NCS )=0.000 E(NOE )=50.147 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-19646.111 grad(E)=3.181 E(BOND)=609.914 E(ANGL)=252.869 | | E(DIHE)=2814.715 E(IMPR)=61.647 E(VDW )=1422.258 E(ELEC)=-24867.043 | | E(HARM)=0.000 E(CDIH)=9.482 E(NCS )=0.000 E(NOE )=50.048 | | 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= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-19646.722 grad(E)=2.535 E(BOND)=609.132 E(ANGL)=253.118 | | E(DIHE)=2814.597 E(IMPR)=59.512 E(VDW )=1422.782 E(ELEC)=-24865.454 | | E(HARM)=0.000 E(CDIH)=9.530 E(NCS )=0.000 E(NOE )=50.062 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-19660.873 grad(E)=1.898 E(BOND)=610.424 E(ANGL)=250.060 | | E(DIHE)=2814.302 E(IMPR)=58.118 E(VDW )=1420.051 E(ELEC)=-24873.165 | | E(HARM)=0.000 E(CDIH)=9.286 E(NCS )=0.000 E(NOE )=50.051 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-19661.948 grad(E)=2.416 E(BOND)=612.088 E(ANGL)=249.675 | | E(DIHE)=2814.246 E(IMPR)=59.519 E(VDW )=1419.182 E(ELEC)=-24875.937 | | E(HARM)=0.000 E(CDIH)=9.221 E(NCS )=0.000 E(NOE )=50.058 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-19678.769 grad(E)=1.944 E(BOND)=611.633 E(ANGL)=248.057 | | E(DIHE)=2813.827 E(IMPR)=58.366 E(VDW )=1416.253 E(ELEC)=-24886.231 | | E(HARM)=0.000 E(CDIH)=9.122 E(NCS )=0.000 E(NOE )=50.203 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-19679.595 grad(E)=2.389 E(BOND)=612.696 E(ANGL)=248.533 | | E(DIHE)=2813.750 E(IMPR)=59.502 E(VDW )=1415.599 E(ELEC)=-24889.053 | | E(HARM)=0.000 E(CDIH)=9.124 E(NCS )=0.000 E(NOE )=50.254 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-19684.002 grad(E)=5.104 E(BOND)=614.626 E(ANGL)=249.212 | | E(DIHE)=2813.192 E(IMPR)=68.712 E(VDW )=1412.929 E(ELEC)=-24901.954 | | E(HARM)=0.000 E(CDIH)=8.879 E(NCS )=0.000 E(NOE )=50.402 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-19689.484 grad(E)=2.744 E(BOND)=612.283 E(ANGL)=248.226 | | E(DIHE)=2813.404 E(IMPR)=59.902 E(VDW )=1413.879 E(ELEC)=-24896.468 | | E(HARM)=0.000 E(CDIH)=8.962 E(NCS )=0.000 E(NOE )=50.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-19699.192 grad(E)=1.800 E(BOND)=613.575 E(ANGL)=248.041 | | E(DIHE)=2813.003 E(IMPR)=58.131 E(VDW )=1412.488 E(ELEC)=-24903.627 | | E(HARM)=0.000 E(CDIH)=8.830 E(NCS )=0.000 E(NOE )=50.366 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-19699.196 grad(E)=1.767 E(BOND)=613.505 E(ANGL)=248.021 | | E(DIHE)=2813.010 E(IMPR)=58.064 E(VDW )=1412.508 E(ELEC)=-24903.499 | | E(HARM)=0.000 E(CDIH)=8.831 E(NCS )=0.000 E(NOE )=50.365 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-19705.081 grad(E)=1.220 E(BOND)=612.832 E(ANGL)=247.478 | | E(DIHE)=2812.773 E(IMPR)=56.614 E(VDW )=1411.942 E(ELEC)=-24905.921 | | E(HARM)=0.000 E(CDIH)=8.840 E(NCS )=0.000 E(NOE )=50.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-19706.670 grad(E)=1.686 E(BOND)=613.285 E(ANGL)=247.604 | | E(DIHE)=2812.603 E(IMPR)=57.058 E(VDW )=1411.544 E(ELEC)=-24907.986 | | E(HARM)=0.000 E(CDIH)=8.858 E(NCS )=0.000 E(NOE )=50.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-19713.168 grad(E)=2.302 E(BOND)=611.548 E(ANGL)=247.135 | | E(DIHE)=2812.211 E(IMPR)=57.872 E(VDW )=1410.812 E(ELEC)=-24912.112 | | E(HARM)=0.000 E(CDIH)=8.976 E(NCS )=0.000 E(NOE )=50.392 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-19713.181 grad(E)=2.201 E(BOND)=611.568 E(ANGL)=247.116 | | E(DIHE)=2812.226 E(IMPR)=57.648 E(VDW )=1410.836 E(ELEC)=-24911.935 | | E(HARM)=0.000 E(CDIH)=8.969 E(NCS )=0.000 E(NOE )=50.390 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-19721.076 grad(E)=1.513 E(BOND)=609.844 E(ANGL)=247.323 | | E(DIHE)=2811.786 E(IMPR)=56.405 E(VDW )=1410.397 E(ELEC)=-24916.331 | | E(HARM)=0.000 E(CDIH)=9.080 E(NCS )=0.000 E(NOE )=50.420 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-19721.449 grad(E)=1.827 E(BOND)=609.760 E(ANGL)=247.666 | | E(DIHE)=2811.681 E(IMPR)=57.066 E(VDW )=1410.336 E(ELEC)=-24917.512 | | E(HARM)=0.000 E(CDIH)=9.119 E(NCS )=0.000 E(NOE )=50.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-19728.977 grad(E)=1.256 E(BOND)=608.223 E(ANGL)=247.337 | | E(DIHE)=2811.368 E(IMPR)=56.260 E(VDW )=1410.349 E(ELEC)=-24921.938 | | E(HARM)=0.000 E(CDIH)=8.974 E(NCS )=0.000 E(NOE )=50.450 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-19729.842 grad(E)=1.636 E(BOND)=608.389 E(ANGL)=247.634 | | E(DIHE)=2811.244 E(IMPR)=57.069 E(VDW )=1410.453 E(ELEC)=-24924.021 | | E(HARM)=0.000 E(CDIH)=8.924 E(NCS )=0.000 E(NOE )=50.466 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-19732.905 grad(E)=2.596 E(BOND)=608.843 E(ANGL)=247.000 | | E(DIHE)=2811.091 E(IMPR)=58.859 E(VDW )=1411.033 E(ELEC)=-24929.068 | | E(HARM)=0.000 E(CDIH)=8.741 E(NCS )=0.000 E(NOE )=50.596 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-19734.200 grad(E)=1.578 E(BOND)=608.178 E(ANGL)=246.958 | | E(DIHE)=2811.131 E(IMPR)=56.705 E(VDW )=1410.782 E(ELEC)=-24927.294 | | E(HARM)=0.000 E(CDIH)=8.794 E(NCS )=0.000 E(NOE )=50.546 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-19738.747 grad(E)=1.364 E(BOND)=608.101 E(ANGL)=246.003 | | E(DIHE)=2810.866 E(IMPR)=55.997 E(VDW )=1411.213 E(ELEC)=-24930.341 | | E(HARM)=0.000 E(CDIH)=8.739 E(NCS )=0.000 E(NOE )=50.676 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-19738.817 grad(E)=1.539 E(BOND)=608.210 E(ANGL)=245.963 | | E(DIHE)=2810.832 E(IMPR)=56.229 E(VDW )=1411.286 E(ELEC)=-24930.767 | | E(HARM)=0.000 E(CDIH)=8.735 E(NCS )=0.000 E(NOE )=50.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-19743.434 grad(E)=1.778 E(BOND)=608.131 E(ANGL)=245.116 | | E(DIHE)=2810.494 E(IMPR)=56.295 E(VDW )=1411.793 E(ELEC)=-24934.854 | | E(HARM)=0.000 E(CDIH)=8.704 E(NCS )=0.000 E(NOE )=50.887 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-19743.445 grad(E)=1.869 E(BOND)=608.167 E(ANGL)=245.100 | | E(DIHE)=2810.478 E(IMPR)=56.450 E(VDW )=1411.825 E(ELEC)=-24935.065 | | E(HARM)=0.000 E(CDIH)=8.703 E(NCS )=0.000 E(NOE )=50.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-19749.122 grad(E)=1.194 E(BOND)=608.966 E(ANGL)=244.771 | | E(DIHE)=2810.450 E(IMPR)=54.866 E(VDW )=1412.432 E(ELEC)=-24940.379 | | E(HARM)=0.000 E(CDIH)=8.665 E(NCS )=0.000 E(NOE )=51.108 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-19749.429 grad(E)=1.443 E(BOND)=609.532 E(ANGL)=244.903 | | E(DIHE)=2810.452 E(IMPR)=55.126 E(VDW )=1412.653 E(ELEC)=-24941.927 | | E(HARM)=0.000 E(CDIH)=8.659 E(NCS )=0.000 E(NOE )=51.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-19754.129 grad(E)=1.180 E(BOND)=610.127 E(ANGL)=244.454 | | E(DIHE)=2810.624 E(IMPR)=54.465 E(VDW )=1413.277 E(ELEC)=-24946.988 | | E(HARM)=0.000 E(CDIH)=8.607 E(NCS )=0.000 E(NOE )=51.304 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-19754.659 grad(E)=1.594 E(BOND)=610.846 E(ANGL)=244.509 | | E(DIHE)=2810.736 E(IMPR)=55.012 E(VDW )=1413.620 E(ELEC)=-24949.340 | | E(HARM)=0.000 E(CDIH)=8.591 E(NCS )=0.000 E(NOE )=51.368 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-19758.522 grad(E)=1.985 E(BOND)=611.950 E(ANGL)=244.070 | | E(DIHE)=2810.846 E(IMPR)=55.712 E(VDW )=1415.027 E(ELEC)=-24956.243 | | E(HARM)=0.000 E(CDIH)=8.567 E(NCS )=0.000 E(NOE )=51.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-19758.806 grad(E)=1.539 E(BOND)=611.498 E(ANGL)=244.028 | | E(DIHE)=2810.818 E(IMPR)=54.883 E(VDW )=1414.708 E(ELEC)=-24954.819 | | E(HARM)=0.000 E(CDIH)=8.567 E(NCS )=0.000 E(NOE )=51.511 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-19763.182 grad(E)=1.135 E(BOND)=611.357 E(ANGL)=243.294 | | E(DIHE)=2810.822 E(IMPR)=54.459 E(VDW )=1415.952 E(ELEC)=-24959.261 | | E(HARM)=0.000 E(CDIH)=8.590 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-19763.262 grad(E)=1.288 E(BOND)=611.479 E(ANGL)=243.274 | | E(DIHE)=2810.835 E(IMPR)=54.715 E(VDW )=1416.162 E(ELEC)=-24959.943 | | E(HARM)=0.000 E(CDIH)=8.596 E(NCS )=0.000 E(NOE )=51.620 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-19767.418 grad(E)=0.932 E(BOND)=611.184 E(ANGL)=242.589 | | E(DIHE)=2810.833 E(IMPR)=53.992 E(VDW )=1417.128 E(ELEC)=-24963.397 | | E(HARM)=0.000 E(CDIH)=8.619 E(NCS )=0.000 E(NOE )=51.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-19767.923 grad(E)=1.237 E(BOND)=611.581 E(ANGL)=242.528 | | E(DIHE)=2810.856 E(IMPR)=54.256 E(VDW )=1417.651 E(ELEC)=-24965.079 | | E(HARM)=0.000 E(CDIH)=8.638 E(NCS )=0.000 E(NOE )=51.646 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-19769.333 grad(E)=2.601 E(BOND)=612.763 E(ANGL)=241.736 | | E(DIHE)=2811.035 E(IMPR)=56.796 E(VDW )=1419.212 E(ELEC)=-24971.138 | | E(HARM)=0.000 E(CDIH)=8.659 E(NCS )=0.000 E(NOE )=51.604 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-19770.493 grad(E)=1.474 E(BOND)=612.015 E(ANGL)=241.876 | | E(DIHE)=2810.956 E(IMPR)=54.555 E(VDW )=1418.553 E(ELEC)=-24968.711 | | E(HARM)=0.000 E(CDIH)=8.645 E(NCS )=0.000 E(NOE )=51.618 | | 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= 51 ------ stepsize= 0.0001 ----------------------- | Etotal =-19773.807 grad(E)=0.948 E(BOND)=612.423 E(ANGL)=241.488 | | E(DIHE)=2811.062 E(IMPR)=53.926 E(VDW )=1419.612 E(ELEC)=-24972.543 | | E(HARM)=0.000 E(CDIH)=8.639 E(NCS )=0.000 E(NOE )=51.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-19774.109 grad(E)=1.191 E(BOND)=612.855 E(ANGL)=241.524 | | E(DIHE)=2811.118 E(IMPR)=54.200 E(VDW )=1420.070 E(ELEC)=-24974.094 | | E(HARM)=0.000 E(CDIH)=8.642 E(NCS )=0.000 E(NOE )=51.576 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-19777.588 grad(E)=0.876 E(BOND)=611.737 E(ANGL)=241.331 | | E(DIHE)=2811.024 E(IMPR)=53.642 E(VDW )=1421.285 E(ELEC)=-24976.766 | | E(HARM)=0.000 E(CDIH)=8.583 E(NCS )=0.000 E(NOE )=51.576 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-19778.603 grad(E)=1.273 E(BOND)=611.384 E(ANGL)=241.577 | | E(DIHE)=2810.971 E(IMPR)=54.043 E(VDW )=1422.460 E(ELEC)=-24979.169 | | E(HARM)=0.000 E(CDIH)=8.549 E(NCS )=0.000 E(NOE )=51.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-19780.128 grad(E)=2.266 E(BOND)=610.306 E(ANGL)=241.830 | | E(DIHE)=2810.666 E(IMPR)=55.518 E(VDW )=1424.719 E(ELEC)=-24983.241 | | E(HARM)=0.000 E(CDIH)=8.470 E(NCS )=0.000 E(NOE )=51.604 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-19781.309 grad(E)=1.268 E(BOND)=610.408 E(ANGL)=241.500 | | E(DIHE)=2810.774 E(IMPR)=53.768 E(VDW )=1423.781 E(ELEC)=-24981.629 | | E(HARM)=0.000 E(CDIH)=8.496 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-19783.840 grad(E)=1.031 E(BOND)=610.011 E(ANGL)=241.209 | | E(DIHE)=2810.626 E(IMPR)=53.631 E(VDW )=1424.924 E(ELEC)=-24984.299 | | E(HARM)=0.000 E(CDIH)=8.465 E(NCS )=0.000 E(NOE )=51.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-19783.848 grad(E)=0.972 E(BOND)=610.000 E(ANGL)=241.203 | | E(DIHE)=2810.632 E(IMPR)=53.554 E(VDW )=1424.859 E(ELEC)=-24984.154 | | E(HARM)=0.000 E(CDIH)=8.466 E(NCS )=0.000 E(NOE )=51.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-19785.891 grad(E)=0.744 E(BOND)=610.110 E(ANGL)=240.814 | | E(DIHE)=2810.647 E(IMPR)=53.388 E(VDW )=1425.449 E(ELEC)=-24986.357 | | E(HARM)=0.000 E(CDIH)=8.482 E(NCS )=0.000 E(NOE )=51.576 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-19786.209 grad(E)=1.030 E(BOND)=610.415 E(ANGL)=240.746 | | E(DIHE)=2810.665 E(IMPR)=53.720 E(VDW )=1425.809 E(ELEC)=-24987.630 | | E(HARM)=0.000 E(CDIH)=8.498 E(NCS )=0.000 E(NOE )=51.568 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-19787.961 grad(E)=1.333 E(BOND)=611.146 E(ANGL)=240.492 | | E(DIHE)=2810.490 E(IMPR)=54.427 E(VDW )=1427.009 E(ELEC)=-24991.542 | | E(HARM)=0.000 E(CDIH)=8.517 E(NCS )=0.000 E(NOE )=51.500 | | 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= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-19788.085 grad(E)=1.039 E(BOND)=610.912 E(ANGL)=240.485 | | E(DIHE)=2810.523 E(IMPR)=53.957 E(VDW )=1426.754 E(ELEC)=-24990.742 | | E(HARM)=0.000 E(CDIH)=8.511 E(NCS )=0.000 E(NOE )=51.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-19790.583 grad(E)=0.771 E(BOND)=610.965 E(ANGL)=240.407 | | E(DIHE)=2810.427 E(IMPR)=53.725 E(VDW )=1427.869 E(ELEC)=-24993.905 | | E(HARM)=0.000 E(CDIH)=8.506 E(NCS )=0.000 E(NOE )=51.422 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-19790.891 grad(E)=1.032 E(BOND)=611.268 E(ANGL)=240.554 | | E(DIHE)=2810.391 E(IMPR)=54.022 E(VDW )=1428.448 E(ELEC)=-24995.468 | | E(HARM)=0.000 E(CDIH)=8.514 E(NCS )=0.000 E(NOE )=51.380 | | 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= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-19792.102 grad(E)=1.918 E(BOND)=611.846 E(ANGL)=240.448 | | E(DIHE)=2810.401 E(IMPR)=55.318 E(VDW )=1430.298 E(ELEC)=-25000.095 | | E(HARM)=0.000 E(CDIH)=8.482 E(NCS )=0.000 E(NOE )=51.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-19792.658 grad(E)=1.172 E(BOND)=611.471 E(ANGL)=240.374 | | E(DIHE)=2810.391 E(IMPR)=54.173 E(VDW )=1429.613 E(ELEC)=-24998.434 | | E(HARM)=0.000 E(CDIH)=8.490 E(NCS )=0.000 E(NOE )=51.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-19794.672 grad(E)=0.773 E(BOND)=611.927 E(ANGL)=240.228 | | E(DIHE)=2810.398 E(IMPR)=53.800 E(VDW )=1430.843 E(ELEC)=-25001.472 | | E(HARM)=0.000 E(CDIH)=8.464 E(NCS )=0.000 E(NOE )=51.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-19794.711 grad(E)=0.877 E(BOND)=612.073 E(ANGL)=240.252 | | E(DIHE)=2810.401 E(IMPR)=53.891 E(VDW )=1431.048 E(ELEC)=-25001.961 | | E(HARM)=0.000 E(CDIH)=8.463 E(NCS )=0.000 E(NOE )=51.120 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-19796.439 grad(E)=0.642 E(BOND)=612.168 E(ANGL)=240.119 | | E(DIHE)=2810.408 E(IMPR)=53.652 E(VDW )=1431.947 E(ELEC)=-25004.217 | | E(HARM)=0.000 E(CDIH)=8.426 E(NCS )=0.000 E(NOE )=51.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-19797.017 grad(E)=0.938 E(BOND)=612.592 E(ANGL)=240.211 | | E(DIHE)=2810.436 E(IMPR)=53.939 E(VDW )=1432.883 E(ELEC)=-25006.472 | | E(HARM)=0.000 E(CDIH)=8.400 E(NCS )=0.000 E(NOE )=50.996 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-19798.841 grad(E)=1.285 E(BOND)=613.296 E(ANGL)=240.588 | | E(DIHE)=2810.387 E(IMPR)=53.913 E(VDW )=1435.010 E(ELEC)=-25011.338 | | E(HARM)=0.000 E(CDIH)=8.382 E(NCS )=0.000 E(NOE )=50.921 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-19798.924 grad(E)=1.052 E(BOND)=613.083 E(ANGL)=240.462 | | E(DIHE)=2810.390 E(IMPR)=53.693 E(VDW )=1434.633 E(ELEC)=-25010.501 | | E(HARM)=0.000 E(CDIH)=8.383 E(NCS )=0.000 E(NOE )=50.933 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-19800.587 grad(E)=1.034 E(BOND)=613.399 E(ANGL)=240.671 | | E(DIHE)=2810.261 E(IMPR)=53.528 E(VDW )=1436.506 E(ELEC)=-25014.271 | | E(HARM)=0.000 E(CDIH)=8.395 E(NCS )=0.000 E(NOE )=50.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-19800.615 grad(E)=0.908 E(BOND)=613.321 E(ANGL)=240.620 | | E(DIHE)=2810.273 E(IMPR)=53.408 E(VDW )=1436.288 E(ELEC)=-25013.843 | | E(HARM)=0.000 E(CDIH)=8.393 E(NCS )=0.000 E(NOE )=50.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-19802.396 grad(E)=0.625 E(BOND)=613.006 E(ANGL)=240.338 | | E(DIHE)=2810.150 E(IMPR)=53.158 E(VDW )=1437.564 E(ELEC)=-25015.990 | | E(HARM)=0.000 E(CDIH)=8.426 E(NCS )=0.000 E(NOE )=50.952 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-19802.774 grad(E)=0.851 E(BOND)=613.058 E(ANGL)=240.324 | | E(DIHE)=2810.078 E(IMPR)=53.351 E(VDW )=1438.511 E(ELEC)=-25017.528 | | E(HARM)=0.000 E(CDIH)=8.458 E(NCS )=0.000 E(NOE )=50.974 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-19804.296 grad(E)=1.315 E(BOND)=612.107 E(ANGL)=240.237 | | E(DIHE)=2810.046 E(IMPR)=53.686 E(VDW )=1440.636 E(ELEC)=-25020.533 | | E(HARM)=0.000 E(CDIH)=8.479 E(NCS )=0.000 E(NOE )=51.046 | | 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= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-19804.359 grad(E)=1.087 E(BOND)=612.199 E(ANGL)=240.207 | | E(DIHE)=2810.049 E(IMPR)=53.438 E(VDW )=1440.275 E(ELEC)=-25020.034 | | E(HARM)=0.000 E(CDIH)=8.474 E(NCS )=0.000 E(NOE )=51.034 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-19805.860 grad(E)=0.826 E(BOND)=611.796 E(ANGL)=240.428 | | E(DIHE)=2810.026 E(IMPR)=53.014 E(VDW )=1442.112 E(ELEC)=-25022.813 | | E(HARM)=0.000 E(CDIH)=8.470 E(NCS )=0.000 E(NOE )=51.108 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-19805.865 grad(E)=0.783 E(BOND)=611.798 E(ANGL)=240.405 | | E(DIHE)=2810.026 E(IMPR)=52.988 E(VDW )=1442.018 E(ELEC)=-25022.673 | | E(HARM)=0.000 E(CDIH)=8.470 E(NCS )=0.000 E(NOE )=51.104 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-19807.053 grad(E)=0.563 E(BOND)=611.828 E(ANGL)=240.429 | | E(DIHE)=2809.969 E(IMPR)=52.736 E(VDW )=1442.917 E(ELEC)=-25024.514 | | E(HARM)=0.000 E(CDIH)=8.431 E(NCS )=0.000 E(NOE )=51.150 | | 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= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-19807.500 grad(E)=0.809 E(BOND)=612.108 E(ANGL)=240.620 | | E(DIHE)=2809.916 E(IMPR)=52.856 E(VDW )=1443.925 E(ELEC)=-25026.526 | | E(HARM)=0.000 E(CDIH)=8.397 E(NCS )=0.000 E(NOE )=51.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-19808.425 grad(E)=1.213 E(BOND)=612.732 E(ANGL)=240.585 | | E(DIHE)=2809.956 E(IMPR)=53.261 E(VDW )=1445.897 E(ELEC)=-25030.469 | | E(HARM)=0.000 E(CDIH)=8.313 E(NCS )=0.000 E(NOE )=51.300 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-19808.641 grad(E)=0.808 E(BOND)=612.449 E(ANGL)=240.538 | | E(DIHE)=2809.941 E(IMPR)=52.813 E(VDW )=1445.290 E(ELEC)=-25029.276 | | E(HARM)=0.000 E(CDIH)=8.336 E(NCS )=0.000 E(NOE )=51.269 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-19810.038 grad(E)=0.631 E(BOND)=612.569 E(ANGL)=240.090 | | E(DIHE)=2810.058 E(IMPR)=52.634 E(VDW )=1446.682 E(ELEC)=-25031.667 | | E(HARM)=0.000 E(CDIH)=8.290 E(NCS )=0.000 E(NOE )=51.306 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-19810.120 grad(E)=0.785 E(BOND)=612.695 E(ANGL)=240.018 | | E(DIHE)=2810.099 E(IMPR)=52.751 E(VDW )=1447.118 E(ELEC)=-25032.398 | | E(HARM)=0.000 E(CDIH)=8.279 E(NCS )=0.000 E(NOE )=51.319 | | 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= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-19811.403 grad(E)=0.970 E(BOND)=612.775 E(ANGL)=239.635 | | E(DIHE)=2810.267 E(IMPR)=52.585 E(VDW )=1448.940 E(ELEC)=-25035.184 | | E(HARM)=0.000 E(CDIH)=8.251 E(NCS )=0.000 E(NOE )=51.326 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-19811.412 grad(E)=0.893 E(BOND)=612.747 E(ANGL)=239.649 | | E(DIHE)=2810.253 E(IMPR)=52.532 E(VDW )=1448.798 E(ELEC)=-25034.971 | | E(HARM)=0.000 E(CDIH)=8.253 E(NCS )=0.000 E(NOE )=51.325 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-19812.676 grad(E)=0.782 E(BOND)=613.081 E(ANGL)=239.484 | | E(DIHE)=2810.444 E(IMPR)=52.217 E(VDW )=1450.537 E(ELEC)=-25037.985 | | E(HARM)=0.000 E(CDIH)=8.220 E(NCS )=0.000 E(NOE )=51.325 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-19812.677 grad(E)=0.765 E(BOND)=613.068 E(ANGL)=239.484 | | E(DIHE)=2810.440 E(IMPR)=52.207 E(VDW )=1450.499 E(ELEC)=-25037.921 | | E(HARM)=0.000 E(CDIH)=8.221 E(NCS )=0.000 E(NOE )=51.325 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-19813.928 grad(E)=0.560 E(BOND)=613.395 E(ANGL)=239.526 | | E(DIHE)=2810.371 E(IMPR)=52.091 E(VDW )=1451.825 E(ELEC)=-25040.644 | | E(HARM)=0.000 E(CDIH)=8.176 E(NCS )=0.000 E(NOE )=51.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-19814.104 grad(E)=0.757 E(BOND)=613.709 E(ANGL)=239.643 | | E(DIHE)=2810.342 E(IMPR)=52.268 E(VDW )=1452.556 E(ELEC)=-25042.115 | | E(HARM)=0.000 E(CDIH)=8.156 E(NCS )=0.000 E(NOE )=51.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-19814.748 grad(E)=1.367 E(BOND)=613.986 E(ANGL)=239.885 | | E(DIHE)=2810.294 E(IMPR)=53.051 E(VDW )=1454.576 E(ELEC)=-25046.021 | | E(HARM)=0.000 E(CDIH)=8.104 E(NCS )=0.000 E(NOE )=51.378 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-19815.010 grad(E)=0.850 E(BOND)=613.809 E(ANGL)=239.749 | | E(DIHE)=2810.309 E(IMPR)=52.437 E(VDW )=1453.860 E(ELEC)=-25044.656 | | E(HARM)=0.000 E(CDIH)=8.120 E(NCS )=0.000 E(NOE )=51.363 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-19816.179 grad(E)=0.550 E(BOND)=613.640 E(ANGL)=239.729 | | E(DIHE)=2810.337 E(IMPR)=52.311 E(VDW )=1455.165 E(ELEC)=-25046.864 | | E(HARM)=0.000 E(CDIH)=8.107 E(NCS )=0.000 E(NOE )=51.395 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-19816.287 grad(E)=0.693 E(BOND)=613.672 E(ANGL)=239.781 | | E(DIHE)=2810.353 E(IMPR)=52.450 E(VDW )=1455.709 E(ELEC)=-25047.765 | | E(HARM)=0.000 E(CDIH)=8.104 E(NCS )=0.000 E(NOE )=51.409 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-19817.534 grad(E)=0.500 E(BOND)=613.331 E(ANGL)=239.324 | | E(DIHE)=2810.291 E(IMPR)=52.435 E(VDW )=1457.020 E(ELEC)=-25049.487 | | E(HARM)=0.000 E(CDIH)=8.134 E(NCS )=0.000 E(NOE )=51.418 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-19817.897 grad(E)=0.715 E(BOND)=613.273 E(ANGL)=239.080 | | E(DIHE)=2810.247 E(IMPR)=52.710 E(VDW )=1458.231 E(ELEC)=-25051.038 | | E(HARM)=0.000 E(CDIH)=8.172 E(NCS )=0.000 E(NOE )=51.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0004 ----------------------- | Etotal =-19819.078 grad(E)=1.064 E(BOND)=613.325 E(ANGL)=238.961 | | E(DIHE)=2810.249 E(IMPR)=52.984 E(VDW )=1460.910 E(ELEC)=-25055.075 | | E(HARM)=0.000 E(CDIH)=8.170 E(NCS )=0.000 E(NOE )=51.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-19819.168 grad(E)=0.826 E(BOND)=613.233 E(ANGL)=238.933 | | E(DIHE)=2810.243 E(IMPR)=52.742 E(VDW )=1460.338 E(ELEC)=-25054.229 | | E(HARM)=0.000 E(CDIH)=8.168 E(NCS )=0.000 E(NOE )=51.403 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-19820.143 grad(E)=0.948 E(BOND)=613.405 E(ANGL)=239.146 | | E(DIHE)=2810.258 E(IMPR)=52.709 E(VDW )=1462.595 E(ELEC)=-25057.765 | | E(HARM)=0.000 E(CDIH)=8.147 E(NCS )=0.000 E(NOE )=51.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-19820.199 grad(E)=0.753 E(BOND)=613.327 E(ANGL)=239.075 | | E(DIHE)=2810.254 E(IMPR)=52.561 E(VDW )=1462.162 E(ELEC)=-25057.097 | | E(HARM)=0.000 E(CDIH)=8.150 E(NCS )=0.000 E(NOE )=51.368 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-19821.302 grad(E)=0.519 E(BOND)=613.199 E(ANGL)=239.156 | | E(DIHE)=2810.245 E(IMPR)=52.294 E(VDW )=1463.714 E(ELEC)=-25059.390 | | E(HARM)=0.000 E(CDIH)=8.142 E(NCS )=0.000 E(NOE )=51.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-19821.394 grad(E)=0.659 E(BOND)=613.237 E(ANGL)=239.240 | | E(DIHE)=2810.247 E(IMPR)=52.363 E(VDW )=1464.319 E(ELEC)=-25060.269 | | E(HARM)=0.000 E(CDIH)=8.140 E(NCS )=0.000 E(NOE )=51.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-19822.308 grad(E)=0.769 E(BOND)=613.188 E(ANGL)=238.974 | | E(DIHE)=2810.254 E(IMPR)=52.364 E(VDW )=1465.904 E(ELEC)=-25062.452 | | E(HARM)=0.000 E(CDIH)=8.178 E(NCS )=0.000 E(NOE )=51.281 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-19822.308 grad(E)=0.774 E(BOND)=613.189 E(ANGL)=238.973 | | E(DIHE)=2810.254 E(IMPR)=52.368 E(VDW )=1465.914 E(ELEC)=-25062.465 | | E(HARM)=0.000 E(CDIH)=8.178 E(NCS )=0.000 E(NOE )=51.281 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-19823.065 grad(E)=0.773 E(BOND)=613.367 E(ANGL)=238.625 | | E(DIHE)=2810.338 E(IMPR)=52.371 E(VDW )=1467.528 E(ELEC)=-25064.719 | | E(HARM)=0.000 E(CDIH)=8.206 E(NCS )=0.000 E(NOE )=51.220 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-19823.088 grad(E)=0.650 E(BOND)=613.318 E(ANGL)=238.660 | | E(DIHE)=2810.324 E(IMPR)=52.280 E(VDW )=1467.289 E(ELEC)=-25064.389 | | E(HARM)=0.000 E(CDIH)=8.201 E(NCS )=0.000 E(NOE )=51.228 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-19823.933 grad(E)=0.472 E(BOND)=613.397 E(ANGL)=238.398 | | E(DIHE)=2810.366 E(IMPR)=52.183 E(VDW )=1468.294 E(ELEC)=-25065.945 | | E(HARM)=0.000 E(CDIH)=8.181 E(NCS )=0.000 E(NOE )=51.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-19824.259 grad(E)=0.686 E(BOND)=613.682 E(ANGL)=238.232 | | E(DIHE)=2810.420 E(IMPR)=52.330 E(VDW )=1469.433 E(ELEC)=-25067.679 | | E(HARM)=0.000 E(CDIH)=8.167 E(NCS )=0.000 E(NOE )=51.157 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-19824.814 grad(E)=1.101 E(BOND)=614.425 E(ANGL)=238.150 | | E(DIHE)=2810.348 E(IMPR)=52.767 E(VDW )=1471.616 E(ELEC)=-25071.444 | | E(HARM)=0.000 E(CDIH)=8.166 E(NCS )=0.000 E(NOE )=51.157 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-19825.026 grad(E)=0.684 E(BOND)=614.105 E(ANGL)=238.133 | | E(DIHE)=2810.371 E(IMPR)=52.335 E(VDW )=1470.857 E(ELEC)=-25070.149 | | E(HARM)=0.000 E(CDIH)=8.165 E(NCS )=0.000 E(NOE )=51.156 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-19826.052 grad(E)=0.474 E(BOND)=614.505 E(ANGL)=238.170 | | E(DIHE)=2810.373 E(IMPR)=52.013 E(VDW )=1472.205 E(ELEC)=-25072.726 | | E(HARM)=0.000 E(CDIH)=8.211 E(NCS )=0.000 E(NOE )=51.197 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-19826.183 grad(E)=0.625 E(BOND)=614.837 E(ANGL)=238.273 | | E(DIHE)=2810.378 E(IMPR)=52.000 E(VDW )=1472.899 E(ELEC)=-25074.032 | | E(HARM)=0.000 E(CDIH)=8.242 E(NCS )=0.000 E(NOE )=51.219 | | 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= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-19826.978 grad(E)=0.886 E(BOND)=615.144 E(ANGL)=237.889 | | E(DIHE)=2810.413 E(IMPR)=52.201 E(VDW )=1474.545 E(ELEC)=-25076.719 | | E(HARM)=0.000 E(CDIH)=8.301 E(NCS )=0.000 E(NOE )=51.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-19827.004 grad(E)=0.747 E(BOND)=615.068 E(ANGL)=237.926 | | E(DIHE)=2810.407 E(IMPR)=52.082 E(VDW )=1474.295 E(ELEC)=-25076.316 | | E(HARM)=0.000 E(CDIH)=8.291 E(NCS )=0.000 E(NOE )=51.243 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-19827.879 grad(E)=0.540 E(BOND)=615.246 E(ANGL)=237.671 | | E(DIHE)=2810.376 E(IMPR)=51.938 E(VDW )=1475.735 E(ELEC)=-25078.412 | | E(HARM)=0.000 E(CDIH)=8.326 E(NCS )=0.000 E(NOE )=51.241 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-19827.882 grad(E)=0.575 E(BOND)=615.274 E(ANGL)=237.663 | | E(DIHE)=2810.374 E(IMPR)=51.958 E(VDW )=1475.838 E(ELEC)=-25078.560 | | E(HARM)=0.000 E(CDIH)=8.330 E(NCS )=0.000 E(NOE )=51.241 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-19828.661 grad(E)=0.436 E(BOND)=615.143 E(ANGL)=237.631 | | E(DIHE)=2810.323 E(IMPR)=51.954 E(VDW )=1476.799 E(ELEC)=-25080.044 | | E(HARM)=0.000 E(CDIH)=8.308 E(NCS )=0.000 E(NOE )=51.226 | | 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= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-19828.904 grad(E)=0.651 E(BOND)=615.182 E(ANGL)=237.697 | | E(DIHE)=2810.284 E(IMPR)=52.151 E(VDW )=1477.724 E(ELEC)=-25081.448 | | E(HARM)=0.000 E(CDIH)=8.293 E(NCS )=0.000 E(NOE )=51.212 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-19829.501 grad(E)=1.091 E(BOND)=615.392 E(ANGL)=237.915 | | E(DIHE)=2810.277 E(IMPR)=52.453 E(VDW )=1479.559 E(ELEC)=-25084.593 | | E(HARM)=0.000 E(CDIH)=8.320 E(NCS )=0.000 E(NOE )=51.178 | | 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= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-19829.625 grad(E)=0.747 E(BOND)=615.280 E(ANGL)=237.816 | | E(DIHE)=2810.276 E(IMPR)=52.161 E(VDW )=1479.014 E(ELEC)=-25083.672 | | E(HARM)=0.000 E(CDIH)=8.311 E(NCS )=0.000 E(NOE )=51.188 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-19830.473 grad(E)=0.537 E(BOND)=615.464 E(ANGL)=237.790 | | E(DIHE)=2810.289 E(IMPR)=52.071 E(VDW )=1480.270 E(ELEC)=-25085.844 | | E(HARM)=0.000 E(CDIH)=8.333 E(NCS )=0.000 E(NOE )=51.153 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-19830.500 grad(E)=0.630 E(BOND)=615.535 E(ANGL)=237.807 | | E(DIHE)=2810.294 E(IMPR)=52.142 E(VDW )=1480.540 E(ELEC)=-25086.302 | | E(HARM)=0.000 E(CDIH)=8.339 E(NCS )=0.000 E(NOE )=51.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-19831.397 grad(E)=0.413 E(BOND)=615.484 E(ANGL)=237.515 | | E(DIHE)=2810.202 E(IMPR)=52.135 E(VDW )=1481.618 E(ELEC)=-25087.745 | | E(HARM)=0.000 E(CDIH)=8.289 E(NCS )=0.000 E(NOE )=51.106 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-19831.594 grad(E)=0.546 E(BOND)=615.606 E(ANGL)=237.391 | | E(DIHE)=2810.144 E(IMPR)=52.306 E(VDW )=1482.426 E(ELEC)=-25088.803 | | E(HARM)=0.000 E(CDIH)=8.258 E(NCS )=0.000 E(NOE )=51.078 | | 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= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-19832.463 grad(E)=0.587 E(BOND)=615.199 E(ANGL)=237.231 | | E(DIHE)=2810.115 E(IMPR)=52.280 E(VDW )=1483.810 E(ELEC)=-25090.275 | | E(HARM)=0.000 E(CDIH)=8.126 E(NCS )=0.000 E(NOE )=51.050 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-19832.467 grad(E)=0.628 E(BOND)=615.188 E(ANGL)=237.232 | | E(DIHE)=2810.114 E(IMPR)=52.302 E(VDW )=1483.911 E(ELEC)=-25090.380 | | E(HARM)=0.000 E(CDIH)=8.118 E(NCS )=0.000 E(NOE )=51.048 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-19832.911 grad(E)=0.952 E(BOND)=615.201 E(ANGL)=237.183 | | E(DIHE)=2810.030 E(IMPR)=52.522 E(VDW )=1485.330 E(ELEC)=-25092.337 | | E(HARM)=0.000 E(CDIH)=8.117 E(NCS )=0.000 E(NOE )=51.043 | | 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-19833.052 grad(E)=0.604 E(BOND)=615.151 E(ANGL)=237.169 | | E(DIHE)=2810.056 E(IMPR)=52.247 E(VDW )=1484.858 E(ELEC)=-25091.695 | | E(HARM)=0.000 E(CDIH)=8.117 E(NCS )=0.000 E(NOE )=51.044 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-19833.768 grad(E)=0.438 E(BOND)=615.374 E(ANGL)=237.067 | | E(DIHE)=2809.979 E(IMPR)=52.186 E(VDW )=1485.687 E(ELEC)=-25093.289 | | E(HARM)=0.000 E(CDIH)=8.178 E(NCS )=0.000 E(NOE )=51.049 | | 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-19833.855 grad(E)=0.580 E(BOND)=615.562 E(ANGL)=237.066 | | E(DIHE)=2809.944 E(IMPR)=52.277 E(VDW )=1486.100 E(ELEC)=-25094.069 | | E(HARM)=0.000 E(CDIH)=8.213 E(NCS )=0.000 E(NOE )=51.052 | | 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-19834.427 grad(E)=0.795 E(BOND)=615.981 E(ANGL)=237.181 | | E(DIHE)=2809.953 E(IMPR)=52.257 E(VDW )=1487.183 E(ELEC)=-25096.231 | | E(HARM)=0.000 E(CDIH)=8.187 E(NCS )=0.000 E(NOE )=51.062 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-19834.459 grad(E)=0.636 E(BOND)=615.876 E(ANGL)=237.144 | | E(DIHE)=2809.950 E(IMPR)=52.168 E(VDW )=1486.977 E(ELEC)=-25095.825 | | E(HARM)=0.000 E(CDIH)=8.191 E(NCS )=0.000 E(NOE )=51.060 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-19835.139 grad(E)=0.520 E(BOND)=616.004 E(ANGL)=237.238 | | E(DIHE)=2809.939 E(IMPR)=52.000 E(VDW )=1487.828 E(ELEC)=-25097.311 | | E(HARM)=0.000 E(CDIH)=8.096 E(NCS )=0.000 E(NOE )=51.067 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-19835.150 grad(E)=0.588 E(BOND)=616.042 E(ANGL)=237.264 | | E(DIHE)=2809.939 E(IMPR)=52.025 E(VDW )=1487.952 E(ELEC)=-25097.524 | | E(HARM)=0.000 E(CDIH)=8.084 E(NCS )=0.000 E(NOE )=51.068 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-19835.825 grad(E)=0.531 E(BOND)=616.041 E(ANGL)=237.125 | | E(DIHE)=2809.908 E(IMPR)=52.051 E(VDW )=1488.749 E(ELEC)=-25098.801 | | E(HARM)=0.000 E(CDIH)=8.036 E(NCS )=0.000 E(NOE )=51.067 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-19835.841 grad(E)=0.616 E(BOND)=616.065 E(ANGL)=237.115 | | E(DIHE)=2809.903 E(IMPR)=52.116 E(VDW )=1488.894 E(ELEC)=-25099.029 | | E(HARM)=0.000 E(CDIH)=8.028 E(NCS )=0.000 E(NOE )=51.067 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-19836.473 grad(E)=0.603 E(BOND)=616.225 E(ANGL)=236.916 | | E(DIHE)=2809.942 E(IMPR)=52.274 E(VDW )=1489.721 E(ELEC)=-25100.669 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.054 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-19836.478 grad(E)=0.554 E(BOND)=616.201 E(ANGL)=236.924 | | E(DIHE)=2809.939 E(IMPR)=52.228 E(VDW )=1489.656 E(ELEC)=-25100.541 | | E(HARM)=0.000 E(CDIH)=8.060 E(NCS )=0.000 E(NOE )=51.055 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-19837.157 grad(E)=0.384 E(BOND)=616.505 E(ANGL)=236.859 | | E(DIHE)=2809.930 E(IMPR)=52.208 E(VDW )=1490.190 E(ELEC)=-25101.977 | | E(HARM)=0.000 E(CDIH)=8.103 E(NCS )=0.000 E(NOE )=51.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-19837.244 grad(E)=0.504 E(BOND)=616.739 E(ANGL)=236.879 | | E(DIHE)=2809.928 E(IMPR)=52.311 E(VDW )=1490.468 E(ELEC)=-25102.707 | | E(HARM)=0.000 E(CDIH)=8.128 E(NCS )=0.000 E(NOE )=51.010 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-19837.845 grad(E)=0.655 E(BOND)=616.943 E(ANGL)=237.113 | | E(DIHE)=2809.844 E(IMPR)=52.441 E(VDW )=1491.145 E(ELEC)=-25104.318 | | E(HARM)=0.000 E(CDIH)=8.022 E(NCS )=0.000 E(NOE )=50.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-19837.847 grad(E)=0.621 E(BOND)=616.924 E(ANGL)=237.096 | | E(DIHE)=2809.848 E(IMPR)=52.417 E(VDW )=1491.110 E(ELEC)=-25104.236 | | E(HARM)=0.000 E(CDIH)=8.027 E(NCS )=0.000 E(NOE )=50.969 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-19838.407 grad(E)=0.553 E(BOND)=616.967 E(ANGL)=237.260 | | E(DIHE)=2809.786 E(IMPR)=52.448 E(VDW )=1491.748 E(ELEC)=-25105.501 | | E(HARM)=0.000 E(CDIH)=7.939 E(NCS )=0.000 E(NOE )=50.946 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-19838.409 grad(E)=0.514 E(BOND)=616.955 E(ANGL)=237.244 | | E(DIHE)=2809.790 E(IMPR)=52.422 E(VDW )=1491.706 E(ELEC)=-25105.418 | | E(HARM)=0.000 E(CDIH)=7.944 E(NCS )=0.000 E(NOE )=50.947 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-19838.969 grad(E)=0.377 E(BOND)=616.752 E(ANGL)=237.157 | | E(DIHE)=2809.810 E(IMPR)=52.341 E(VDW )=1492.094 E(ELEC)=-25106.048 | | E(HARM)=0.000 E(CDIH)=7.967 E(NCS )=0.000 E(NOE )=50.957 | | 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= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-19839.129 grad(E)=0.542 E(BOND)=616.677 E(ANGL)=237.152 | | E(DIHE)=2809.835 E(IMPR)=52.405 E(VDW )=1492.449 E(ELEC)=-25106.607 | | E(HARM)=0.000 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=50.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-19839.400 grad(E)=1.004 E(BOND)=616.469 E(ANGL)=237.179 | | E(DIHE)=2809.930 E(IMPR)=52.557 E(VDW )=1493.268 E(ELEC)=-25107.895 | | E(HARM)=0.000 E(CDIH)=8.050 E(NCS )=0.000 E(NOE )=51.042 | | 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= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-19839.573 grad(E)=0.583 E(BOND)=616.503 E(ANGL)=237.140 | | E(DIHE)=2809.892 E(IMPR)=52.305 E(VDW )=1492.950 E(ELEC)=-25107.402 | | E(HARM)=0.000 E(CDIH)=8.028 E(NCS )=0.000 E(NOE )=51.012 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-19840.116 grad(E)=0.391 E(BOND)=616.388 E(ANGL)=237.195 | | E(DIHE)=2809.939 E(IMPR)=52.128 E(VDW )=1493.476 E(ELEC)=-25108.341 | | E(HARM)=0.000 E(CDIH)=8.016 E(NCS )=0.000 E(NOE )=51.084 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-19840.146 grad(E)=0.475 E(BOND)=616.388 E(ANGL)=237.232 | | E(DIHE)=2809.954 E(IMPR)=52.143 E(VDW )=1493.632 E(ELEC)=-25108.613 | | E(HARM)=0.000 E(CDIH)=8.014 E(NCS )=0.000 E(NOE )=51.105 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-19840.682 grad(E)=0.333 E(BOND)=616.380 E(ANGL)=237.283 | | E(DIHE)=2809.979 E(IMPR)=52.058 E(VDW )=1494.065 E(ELEC)=-25109.588 | | E(HARM)=0.000 E(CDIH)=7.968 E(NCS )=0.000 E(NOE )=51.175 | | 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= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-19840.794 grad(E)=0.457 E(BOND)=616.458 E(ANGL)=237.372 | | E(DIHE)=2810.004 E(IMPR)=52.109 E(VDW )=1494.380 E(ELEC)=-25110.280 | | E(HARM)=0.000 E(CDIH)=7.937 E(NCS )=0.000 E(NOE )=51.226 | | 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= 155 ------ stepsize= 0.0004 ----------------------- | Etotal =-19841.445 grad(E)=0.455 E(BOND)=616.530 E(ANGL)=237.123 | | E(DIHE)=2810.020 E(IMPR)=52.067 E(VDW )=1495.087 E(ELEC)=-25111.573 | | E(HARM)=0.000 E(CDIH)=7.991 E(NCS )=0.000 E(NOE )=51.309 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-19841.450 grad(E)=0.493 E(BOND)=616.554 E(ANGL)=237.112 | | E(DIHE)=2810.022 E(IMPR)=52.083 E(VDW )=1495.150 E(ELEC)=-25111.685 | | E(HARM)=0.000 E(CDIH)=7.996 E(NCS )=0.000 E(NOE )=51.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-19841.667 grad(E)=0.944 E(BOND)=616.737 E(ANGL)=236.738 | | E(DIHE)=2809.984 E(IMPR)=52.420 E(VDW )=1495.976 E(ELEC)=-25112.938 | | E(HARM)=0.000 E(CDIH)=8.052 E(NCS )=0.000 E(NOE )=51.363 | | 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= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-19841.842 grad(E)=0.532 E(BOND)=616.620 E(ANGL)=236.861 | | E(DIHE)=2809.998 E(IMPR)=52.101 E(VDW )=1495.642 E(ELEC)=-25112.438 | | E(HARM)=0.000 E(CDIH)=8.029 E(NCS )=0.000 E(NOE )=51.344 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-19842.378 grad(E)=0.339 E(BOND)=616.685 E(ANGL)=236.626 | | E(DIHE)=2809.924 E(IMPR)=52.063 E(VDW )=1496.152 E(ELEC)=-25113.212 | | E(HARM)=0.000 E(CDIH)=8.027 E(NCS )=0.000 E(NOE )=51.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-19842.460 grad(E)=0.439 E(BOND)=616.796 E(ANGL)=236.539 | | E(DIHE)=2809.884 E(IMPR)=52.130 E(VDW )=1496.448 E(ELEC)=-25113.652 | | E(HARM)=0.000 E(CDIH)=8.030 E(NCS )=0.000 E(NOE )=51.367 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-19843.009 grad(E)=0.377 E(BOND)=617.017 E(ANGL)=236.503 | | E(DIHE)=2809.838 E(IMPR)=52.081 E(VDW )=1497.027 E(ELEC)=-25114.855 | | E(HARM)=0.000 E(CDIH)=7.999 E(NCS )=0.000 E(NOE )=51.380 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-19843.073 grad(E)=0.515 E(BOND)=617.188 E(ANGL)=236.529 | | E(DIHE)=2809.818 E(IMPR)=52.136 E(VDW )=1497.308 E(ELEC)=-25115.427 | | E(HARM)=0.000 E(CDIH)=7.987 E(NCS )=0.000 E(NOE )=51.388 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-19843.303 grad(E)=0.883 E(BOND)=617.490 E(ANGL)=236.588 | | E(DIHE)=2809.790 E(IMPR)=52.339 E(VDW )=1498.156 E(ELEC)=-25117.073 | | E(HARM)=0.000 E(CDIH)=7.998 E(NCS )=0.000 E(NOE )=51.408 | | 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= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-19843.450 grad(E)=0.507 E(BOND)=617.337 E(ANGL)=236.542 | | E(DIHE)=2809.800 E(IMPR)=52.093 E(VDW )=1497.827 E(ELEC)=-25116.442 | | E(HARM)=0.000 E(CDIH)=7.993 E(NCS )=0.000 E(NOE )=51.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-19843.933 grad(E)=0.374 E(BOND)=617.238 E(ANGL)=236.483 | | E(DIHE)=2809.788 E(IMPR)=52.035 E(VDW )=1498.289 E(ELEC)=-25117.185 | | E(HARM)=0.000 E(CDIH)=8.015 E(NCS )=0.000 E(NOE )=51.405 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-19843.990 grad(E)=0.496 E(BOND)=617.239 E(ANGL)=236.485 | | E(DIHE)=2809.784 E(IMPR)=52.094 E(VDW )=1498.515 E(ELEC)=-25117.541 | | E(HARM)=0.000 E(CDIH)=8.026 E(NCS )=0.000 E(NOE )=51.408 | | 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= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-19844.379 grad(E)=0.637 E(BOND)=616.968 E(ANGL)=236.560 | | E(DIHE)=2809.819 E(IMPR)=52.083 E(VDW )=1499.101 E(ELEC)=-25118.314 | | E(HARM)=0.000 E(CDIH)=8.006 E(NCS )=0.000 E(NOE )=51.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-19844.405 grad(E)=0.502 E(BOND)=617.001 E(ANGL)=236.533 | | E(DIHE)=2809.811 E(IMPR)=52.019 E(VDW )=1498.984 E(ELEC)=-25118.162 | | E(HARM)=0.000 E(CDIH)=8.010 E(NCS )=0.000 E(NOE )=51.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-19844.866 grad(E)=0.411 E(BOND)=616.839 E(ANGL)=236.577 | | E(DIHE)=2809.881 E(IMPR)=51.935 E(VDW )=1499.424 E(ELEC)=-25118.872 | | E(HARM)=0.000 E(CDIH)=7.972 E(NCS )=0.000 E(NOE )=51.378 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-19844.872 grad(E)=0.459 E(BOND)=616.831 E(ANGL)=236.591 | | E(DIHE)=2809.890 E(IMPR)=51.954 E(VDW )=1499.482 E(ELEC)=-25118.962 | | E(HARM)=0.000 E(CDIH)=7.967 E(NCS )=0.000 E(NOE )=51.375 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-19845.321 grad(E)=0.429 E(BOND)=616.981 E(ANGL)=236.521 | | E(DIHE)=2809.863 E(IMPR)=52.007 E(VDW )=1499.915 E(ELEC)=-25119.929 | | E(HARM)=0.000 E(CDIH)=7.980 E(NCS )=0.000 E(NOE )=51.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-19845.330 grad(E)=0.494 E(BOND)=617.020 E(ANGL)=236.520 | | E(DIHE)=2809.859 E(IMPR)=52.052 E(VDW )=1499.986 E(ELEC)=-25120.085 | | E(HARM)=0.000 E(CDIH)=7.982 E(NCS )=0.000 E(NOE )=51.335 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-19845.707 grad(E)=0.537 E(BOND)=617.414 E(ANGL)=236.445 | | E(DIHE)=2809.765 E(IMPR)=52.134 E(VDW )=1500.495 E(ELEC)=-25121.284 | | E(HARM)=0.000 E(CDIH)=8.040 E(NCS )=0.000 E(NOE )=51.284 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-19845.719 grad(E)=0.451 E(BOND)=617.341 E(ANGL)=236.447 | | E(DIHE)=2809.779 E(IMPR)=52.079 E(VDW )=1500.417 E(ELEC)=-25121.104 | | E(HARM)=0.000 E(CDIH)=8.031 E(NCS )=0.000 E(NOE )=51.291 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-19846.167 grad(E)=0.303 E(BOND)=617.408 E(ANGL)=236.422 | | E(DIHE)=2809.769 E(IMPR)=51.923 E(VDW )=1500.752 E(ELEC)=-25121.740 | | E(HARM)=0.000 E(CDIH)=8.045 E(NCS )=0.000 E(NOE )=51.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-19846.234 grad(E)=0.401 E(BOND)=617.504 E(ANGL)=236.445 | | E(DIHE)=2809.765 E(IMPR)=51.915 E(VDW )=1500.944 E(ELEC)=-25122.096 | | E(HARM)=0.000 E(CDIH)=8.054 E(NCS )=0.000 E(NOE )=51.235 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-19846.702 grad(E)=0.397 E(BOND)=617.240 E(ANGL)=236.345 | | E(DIHE)=2809.696 E(IMPR)=51.933 E(VDW )=1501.379 E(ELEC)=-25122.461 | | E(HARM)=0.000 E(CDIH)=7.980 E(NCS )=0.000 E(NOE )=51.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-19846.715 grad(E)=0.468 E(BOND)=617.213 E(ANGL)=236.341 | | E(DIHE)=2809.683 E(IMPR)=51.972 E(VDW )=1501.466 E(ELEC)=-25122.531 | | E(HARM)=0.000 E(CDIH)=7.966 E(NCS )=0.000 E(NOE )=51.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-19846.887 grad(E)=0.821 E(BOND)=617.170 E(ANGL)=236.303 | | E(DIHE)=2809.686 E(IMPR)=52.156 E(VDW )=1501.955 E(ELEC)=-25123.227 | | E(HARM)=0.000 E(CDIH)=7.960 E(NCS )=0.000 E(NOE )=51.111 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-19847.008 grad(E)=0.465 E(BOND)=617.158 E(ANGL)=236.299 | | E(DIHE)=2809.684 E(IMPR)=51.947 E(VDW )=1501.761 E(ELEC)=-25122.956 | | E(HARM)=0.000 E(CDIH)=7.961 E(NCS )=0.000 E(NOE )=51.136 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-19847.393 grad(E)=0.315 E(BOND)=617.254 E(ANGL)=236.309 | | E(DIHE)=2809.726 E(IMPR)=51.799 E(VDW )=1502.032 E(ELEC)=-25123.623 | | E(HARM)=0.000 E(CDIH)=8.018 E(NCS )=0.000 E(NOE )=51.092 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-19847.441 grad(E)=0.409 E(BOND)=617.341 E(ANGL)=236.340 | | E(DIHE)=2809.747 E(IMPR)=51.796 E(VDW )=1502.168 E(ELEC)=-25123.952 | | E(HARM)=0.000 E(CDIH)=8.048 E(NCS )=0.000 E(NOE )=51.071 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-19847.826 grad(E)=0.380 E(BOND)=617.547 E(ANGL)=236.298 | | E(DIHE)=2809.733 E(IMPR)=51.780 E(VDW )=1502.489 E(ELEC)=-25124.793 | | E(HARM)=0.000 E(CDIH)=8.100 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-19847.836 grad(E)=0.444 E(BOND)=617.601 E(ANGL)=236.301 | | E(DIHE)=2809.731 E(IMPR)=51.810 E(VDW )=1502.551 E(ELEC)=-25124.952 | | E(HARM)=0.000 E(CDIH)=8.111 E(NCS )=0.000 E(NOE )=51.012 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-19848.114 grad(E)=0.577 E(BOND)=617.671 E(ANGL)=236.207 | | E(DIHE)=2809.679 E(IMPR)=52.001 E(VDW )=1502.884 E(ELEC)=-25125.618 | | E(HARM)=0.000 E(CDIH)=8.096 E(NCS )=0.000 E(NOE )=50.966 | | 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= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-19848.140 grad(E)=0.433 E(BOND)=617.638 E(ANGL)=236.218 | | E(DIHE)=2809.690 E(IMPR)=51.898 E(VDW )=1502.807 E(ELEC)=-25125.467 | | E(HARM)=0.000 E(CDIH)=8.099 E(NCS )=0.000 E(NOE )=50.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-19848.520 grad(E)=0.290 E(BOND)=617.565 E(ANGL)=236.103 | | E(DIHE)=2809.671 E(IMPR)=51.887 E(VDW )=1502.981 E(ELEC)=-25125.735 | | E(HARM)=0.000 E(CDIH)=8.060 E(NCS )=0.000 E(NOE )=50.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-19848.568 grad(E)=0.374 E(BOND)=617.571 E(ANGL)=236.074 | | E(DIHE)=2809.662 E(IMPR)=51.944 E(VDW )=1503.072 E(ELEC)=-25125.867 | | E(HARM)=0.000 E(CDIH)=8.042 E(NCS )=0.000 E(NOE )=50.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-19848.991 grad(E)=0.323 E(BOND)=617.553 E(ANGL)=235.904 | | E(DIHE)=2809.624 E(IMPR)=51.938 E(VDW )=1503.193 E(ELEC)=-25126.207 | | E(HARM)=0.000 E(CDIH)=8.077 E(NCS )=0.000 E(NOE )=50.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-19849.039 grad(E)=0.440 E(BOND)=617.598 E(ANGL)=235.858 | | E(DIHE)=2809.608 E(IMPR)=51.990 E(VDW )=1503.252 E(ELEC)=-25126.364 | | E(HARM)=0.000 E(CDIH)=8.096 E(NCS )=0.000 E(NOE )=50.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-19849.135 grad(E)=0.852 E(BOND)=617.636 E(ANGL)=235.914 | | E(DIHE)=2809.526 E(IMPR)=52.278 E(VDW )=1503.438 E(ELEC)=-25126.992 | | E(HARM)=0.000 E(CDIH)=8.116 E(NCS )=0.000 E(NOE )=50.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-19849.302 grad(E)=0.432 E(BOND)=617.589 E(ANGL)=235.869 | | E(DIHE)=2809.562 E(IMPR)=51.998 E(VDW )=1503.353 E(ELEC)=-25126.715 | | E(HARM)=0.000 E(CDIH)=8.106 E(NCS )=0.000 E(NOE )=50.936 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-19849.639 grad(E)=0.290 E(BOND)=617.498 E(ANGL)=235.963 | | E(DIHE)=2809.526 E(IMPR)=51.940 E(VDW )=1503.453 E(ELEC)=-25127.067 | | E(HARM)=0.000 E(CDIH)=8.085 E(NCS )=0.000 E(NOE )=50.963 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-19849.686 grad(E)=0.377 E(BOND)=617.492 E(ANGL)=236.040 | | E(DIHE)=2809.508 E(IMPR)=51.966 E(VDW )=1503.508 E(ELEC)=-25127.253 | | E(HARM)=0.000 E(CDIH)=8.075 E(NCS )=0.000 E(NOE )=50.978 | | 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-19849.961 grad(E)=0.473 E(BOND)=617.327 E(ANGL)=236.027 | | E(DIHE)=2809.515 E(IMPR)=51.932 E(VDW )=1503.595 E(ELEC)=-25127.415 | | E(HARM)=0.000 E(CDIH)=8.055 E(NCS )=0.000 E(NOE )=51.002 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-19849.962 grad(E)=0.441 E(BOND)=617.334 E(ANGL)=236.026 | | E(DIHE)=2809.515 E(IMPR)=51.922 E(VDW )=1503.590 E(ELEC)=-25127.405 | | E(HARM)=0.000 E(CDIH)=8.056 E(NCS )=0.000 E(NOE )=51.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-19850.265 grad(E)=0.342 E(BOND)=617.227 E(ANGL)=235.867 | | E(DIHE)=2809.500 E(IMPR)=51.883 E(VDW )=1503.625 E(ELEC)=-25127.439 | | E(HARM)=0.000 E(CDIH)=8.058 E(NCS )=0.000 E(NOE )=51.014 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-19850.269 grad(E)=0.376 E(BOND)=617.222 E(ANGL)=235.854 | | E(DIHE)=2809.498 E(IMPR)=51.896 E(VDW )=1503.630 E(ELEC)=-25127.443 | | E(HARM)=0.000 E(CDIH)=8.059 E(NCS )=0.000 E(NOE )=51.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-19850.569 grad(E)=0.284 E(BOND)=617.185 E(ANGL)=235.646 | | E(DIHE)=2809.453 E(IMPR)=51.972 E(VDW )=1503.627 E(ELEC)=-25127.531 | | E(HARM)=0.000 E(CDIH)=8.061 E(NCS )=0.000 E(NOE )=51.018 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-19850.610 grad(E)=0.385 E(BOND)=617.196 E(ANGL)=235.556 | | E(DIHE)=2809.430 E(IMPR)=52.073 E(VDW )=1503.628 E(ELEC)=-25127.577 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | 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 | ------------------------------------------------------------------------------- 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 NOEPRI: RMS diff. = 0.026, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.3)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.3)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.946 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.236 E(NOE)= 2.782 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.379 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.239 E(NOE)= 2.864 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.244 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.284 E(NOE)= 4.046 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.513 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.243 E(NOE)= 2.952 NOEPRI: RMS diff. = 0.026, #(violat.> 0.2)= 4 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.2)= 4 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (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 6 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.919 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.119 E(NOE)= 0.702 ========== 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)= 0.505 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.951 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.151 E(NOE)= 1.141 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.991 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.131 E(NOE)= 0.862 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.971 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.111 E(NOE)= 0.612 ========== 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)= 2.782 ========== spectrum 1 restraint 41 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB2 R= 2.874 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.104 E(NOE)= 0.538 ========== spectrum 1 restraint 43 ========== set-i-atoms 123 LEU HA set-j-atoms 123 LEU HB1 R= 2.961 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.101 E(NOE)= 0.514 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.404 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.164 E(NOE)= 1.343 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.379 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.239 E(NOE)= 2.864 ========== spectrum 1 restraint 91 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.233 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.123 E(NOE)= 0.753 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.367 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.157 E(NOE)= 1.231 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.583 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.133 E(NOE)= 0.887 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.466 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.166 E(NOE)= 1.373 ========== spectrum 1 restraint 135 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.506 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.116 E(NOE)= 0.670 ========== spectrum 1 restraint 140 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.248 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.168 E(NOE)= 1.412 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.474 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.174 E(NOE)= 1.520 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.244 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.284 E(NOE)= 4.046 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.523 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.103 E(NOE)= 0.534 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.513 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.243 E(NOE)= 2.952 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.319 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.149 E(NOE)= 1.103 ========== spectrum 1 restraint 216 ========== set-i-atoms 77 THR HA set-j-atoms 80 LEU HN R= 3.375 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.105 E(NOE)= 0.551 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.915 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.145 E(NOE)= 1.057 ========== spectrum 1 restraint 264 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.920 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.150 E(NOE)= 1.123 ========== spectrum 1 restraint 341 ========== set-i-atoms 98 LEU HN set-j-atoms 98 LEU HG R= 4.129 NOE= 0.00 (- 0.00/+ 4.01) Delta= -0.119 E(NOE)= 0.713 ========== spectrum 1 restraint 377 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.645 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.105 E(NOE)= 0.553 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.474 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.114 E(NOE)= 0.650 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.821 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.121 E(NOE)= 0.730 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.555 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.135 E(NOE)= 0.916 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.623 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.143 E(NOE)= 1.019 ========== spectrum 1 restraint 766 ========== set-i-atoms 21 CYS HB1 set-j-atoms 23 THR HN R= 3.874 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.114 E(NOE)= 0.645 ========== spectrum 1 restraint 779 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB2 R= 3.497 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.137 E(NOE)= 0.933 ========== spectrum 1 restraint 783 ========== 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)= 1.087 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.898 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.138 E(NOE)= 0.955 ========== spectrum 1 restraint 811 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.195 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.155 E(NOE)= 1.205 NOEPRI: RMS diff. = 0.026, #(violat.> 0.1)= 35 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.1)= 35 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 35.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.264823E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 45 PHE C 46 THR N 46 THR CA 46 THR C Dihedral= -160.033 Energy= 0.008 C= 1.000 Equil= -139.000 Delta= 5.033 Range= 16.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.846 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.845787 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.267 1.329 -0.062 0.957 250.000 ( 80 N | 80 CA ) 1.401 1.458 -0.057 0.814 250.000 ( 95 N | 95 CA ) 1.401 1.458 -0.057 0.814 250.000 ( 97 N | 97 CA ) 1.390 1.458 -0.068 1.157 250.000 ( 98 N | 98 CA ) 1.403 1.458 -0.055 0.746 250.000 ( 121 N | 121 CA ) 1.406 1.458 -0.052 0.676 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.184630E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 N | 3 CA | 3 HA ) 102.108 108.051 -5.942 0.538 50.000 ( 3 N | 3 CA | 3 CB ) 116.140 110.476 5.664 2.443 250.000 ( 3 HA | 3 CA | 3 C ) 103.458 108.991 -5.533 0.466 50.000 ( 7 N | 7 CA | 7 C ) 105.370 111.140 -5.770 2.535 250.000 ( 31 HN | 31 N | 31 CA ) 113.053 119.237 -6.184 0.582 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.601 109.283 -5.682 0.492 50.000 ( 30 C | 31 N | 31 HN ) 125.221 119.249 5.972 0.543 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.250 108.693 5.557 0.470 50.000 ( 97 HN | 97 N | 97 CA ) 114.177 119.237 -5.060 0.390 50.000 ( 100 N | 100 CA | 100 HA ) 101.469 108.051 -6.582 0.660 50.000 ( 105 CA | 105 CB | 105 HB2 ) 104.257 109.283 -5.026 0.385 50.000 ( 121 HN | 121 N | 121 CA ) 111.306 119.237 -7.931 0.958 50.000 ( 121 CA | 121 CB | 121 HB2 ) 101.256 109.283 -8.027 0.981 50.000 ( 120 C | 121 N | 121 HN ) 125.413 119.249 6.165 0.579 50.000 ( 123 HN | 123 N | 123 CA ) 113.065 119.237 -6.172 0.580 50.000 ( 123 CA | 123 CB | 123 HB1 ) 104.092 109.283 -5.191 0.410 50.000 ( 123 CB | 123 CG | 123 HG ) 101.520 109.249 -7.728 0.910 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 17 RMS deviation= 1.071 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07072 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 17.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) 174.302 180.000 5.698 0.989 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) -171.134 180.000 -8.866 2.395 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 174.983 180.000 5.017 0.767 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 174.441 180.000 5.559 0.941 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 174.979 180.000 5.021 0.768 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -173.310 180.000 -6.690 1.363 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) 173.142 180.000 6.858 1.432 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -174.266 180.000 -5.734 1.002 100.000 0 ( 112 CA | 112 C | 113 N | 113 CA ) -174.246 180.000 -5.754 1.008 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 9 RMS deviation= 1.105 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.10460 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 9.00000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 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_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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3450 atoms have been selected out of 5410 SELRPN: 3450 atoms have been selected out of 5410 SELRPN: 3450 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5410 SELRPN: 1960 atoms have been selected out of 5410 SELRPN: 1960 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10350 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20013.438 grad(E)=2.650 E(BOND)=617.196 E(ANGL)=122.883 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1503.628 E(ELEC)=-25127.577 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.4910 ----------------------- | Etotal =5572.260 grad(E)=111.489 E(BOND)=11419.030 E(ANGL)=14802.545 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=2105.403 E(ELEC)=-25625.148 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0010 ----------------------- | Etotal =-20013.535 grad(E)=2.654 E(BOND)=617.757 E(ANGL)=123.246 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1503.527 E(ELEC)=-25128.498 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-20013.696 grad(E)=2.651 E(BOND)=617.762 E(ANGL)=123.075 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1503.395 E(ELEC)=-25128.359 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0006 ----------------------- | Etotal =-20013.815 grad(E)=2.657 E(BOND)=617.874 E(ANGL)=122.818 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1503.161 E(ELEC)=-25128.099 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-20014.263 grad(E)=2.652 E(BOND)=617.802 E(ANGL)=122.786 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1502.865 E(ELEC)=-25128.148 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0010 ----------------------- | Etotal =-20014.523 grad(E)=2.655 E(BOND)=617.962 E(ANGL)=122.789 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1502.502 E(ELEC)=-25128.207 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0016 ----------------------- | Etotal =-20014.198 grad(E)=2.731 E(BOND)=618.529 E(ANGL)=124.346 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1502.127 E(ELEC)=-25129.631 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-20014.733 grad(E)=2.657 E(BOND)=618.059 E(ANGL)=123.197 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1502.337 E(ELEC)=-25128.757 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-20014.933 grad(E)=2.649 E(BOND)=617.346 E(ANGL)=122.930 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1502.077 E(ELEC)=-25127.717 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-20014.933 grad(E)=2.649 E(BOND)=617.373 E(ANGL)=122.939 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1502.088 E(ELEC)=-25127.764 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-20015.019 grad(E)=2.649 E(BOND)=617.318 E(ANGL)=122.931 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1502.009 E(ELEC)=-25127.708 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0043 ----------------------- | Etotal =-20015.547 grad(E)=2.654 E(BOND)=616.954 E(ANGL)=122.904 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1501.345 E(ELEC)=-25127.181 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0029 ----------------------- | Etotal =-20015.652 grad(E)=2.663 E(BOND)=616.846 E(ANGL)=122.922 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1500.944 E(ELEC)=-25126.795 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0010 ----------------------- | Etotal =-20015.200 grad(E)=2.738 E(BOND)=618.147 E(ANGL)=124.172 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1500.053 E(ELEC)=-25128.003 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-20015.925 grad(E)=2.654 E(BOND)=617.212 E(ANGL)=123.132 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1500.570 E(ELEC)=-25127.270 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-20016.064 grad(E)=2.649 E(BOND)=617.192 E(ANGL)=122.932 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1500.451 E(ELEC)=-25127.070 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-20016.067 grad(E)=2.649 E(BOND)=617.204 E(ANGL)=122.899 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1500.429 E(ELEC)=-25127.031 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-20016.132 grad(E)=2.649 E(BOND)=617.431 E(ANGL)=122.915 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1500.385 E(ELEC)=-25127.295 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0042 ----------------------- | Etotal =-20016.475 grad(E)=2.661 E(BOND)=619.576 E(ANGL)=123.157 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1500.028 E(ELEC)=-25129.667 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0012 ----------------------- | Etotal =-20016.493 grad(E)=2.670 E(BOND)=620.237 E(ANGL)=123.260 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1499.934 E(ELEC)=-25130.356 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-20016.894 grad(E)=2.654 E(BOND)=621.433 E(ANGL)=122.697 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1499.406 E(ELEC)=-25130.861 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-20016.895 grad(E)=2.653 E(BOND)=621.361 E(ANGL)=122.716 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1499.431 E(ELEC)=-25130.834 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-20017.050 grad(E)=2.650 E(BOND)=619.777 E(ANGL)=122.588 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1499.218 E(ELEC)=-25129.064 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-20017.090 grad(E)=2.651 E(BOND)=618.542 E(ANGL)=122.502 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1499.047 E(ELEC)=-25127.612 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-20017.224 grad(E)=2.650 E(BOND)=616.514 E(ANGL)=123.377 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1498.754 E(ELEC)=-25126.300 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-20017.225 grad(E)=2.650 E(BOND)=616.401 E(ANGL)=123.429 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1498.737 E(ELEC)=-25126.224 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0008 ----------------------- | Etotal =-20017.323 grad(E)=2.653 E(BOND)=614.307 E(ANGL)=122.445 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1498.339 E(ELEC)=-25122.846 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-20017.324 grad(E)=2.654 E(BOND)=614.095 E(ANGL)=122.350 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1498.298 E(ELEC)=-25122.499 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0003 ----------------------- | Etotal =-20017.499 grad(E)=2.652 E(BOND)=614.374 E(ANGL)=122.537 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1497.941 E(ELEC)=-25122.783 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0010 ----------------------- | Etotal =-20017.739 grad(E)=2.657 E(BOND)=615.446 E(ANGL)=123.205 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1496.844 E(ELEC)=-25123.666 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0010 ----------------------- | Etotal =-20018.106 grad(E)=2.651 E(BOND)=617.673 E(ANGL)=123.387 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1495.852 E(ELEC)=-25125.449 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-20018.111 grad(E)=2.650 E(BOND)=617.406 E(ANGL)=123.363 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1495.952 E(ELEC)=-25125.263 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-20018.108 grad(E)=2.660 E(BOND)=615.961 E(ANGL)=121.641 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1495.809 E(ELEC)=-25121.951 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-20018.152 grad(E)=2.650 E(BOND)=616.688 E(ANGL)=122.481 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1495.881 E(ELEC)=-25123.634 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-20018.231 grad(E)=2.650 E(BOND)=617.106 E(ANGL)=122.460 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1495.821 E(ELEC)=-25124.050 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0034 ----------------------- | Etotal =-20018.637 grad(E)=2.653 E(BOND)=621.052 E(ANGL)=122.309 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1495.327 E(ELEC)=-25127.756 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0015 ----------------------- | Etotal =-20018.598 grad(E)=2.689 E(BOND)=620.811 E(ANGL)=124.878 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1494.792 E(ELEC)=-25129.511 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-20018.834 grad(E)=2.654 E(BOND)=620.838 E(ANGL)=123.441 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1495.060 E(ELEC)=-25128.604 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-20018.916 grad(E)=2.656 E(BOND)=615.295 E(ANGL)=122.316 | | E(DIHE)=2809.430 E(IMPR)=1.918 E(VDW )=1494.698 E(ELEC)=-25121.656 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | 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 | ------------------------------------------------------------------------------- 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 5410 X-PLOR> vector do (refx=x) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2129 atoms have been selected out of 5410 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5410 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5410 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5410 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5410 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5410 SELRPN: 0 atoms have been selected out of 5410 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16230 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14498 exclusions, 5050 interactions(1-4) and 9448 GB exclusions NBONDS: found 759178 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 =-22266.460 grad(E)=2.424 E(BOND)=615.295 E(ANGL)=122.316 | | E(DIHE)=561.886 E(IMPR)=1.918 E(VDW )=1494.698 E(ELEC)=-25121.656 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=51.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-22275.579 grad(E)=2.042 E(BOND)=612.129 E(ANGL)=123.153 | | E(DIHE)=562.056 E(IMPR)=2.004 E(VDW )=1493.346 E(ELEC)=-25125.842 | | E(HARM)=0.010 E(CDIH)=6.710 E(NCS )=0.000 E(NOE )=50.855 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-22294.965 grad(E)=2.387 E(BOND)=610.918 E(ANGL)=132.631 | | E(DIHE)=562.988 E(IMPR)=2.574 E(VDW )=1487.346 E(ELEC)=-25145.391 | | E(HARM)=0.323 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=50.099 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-22322.505 grad(E)=1.870 E(BOND)=604.787 E(ANGL)=145.825 | | E(DIHE)=563.062 E(IMPR)=4.247 E(VDW )=1479.191 E(ELEC)=-25169.133 | | E(HARM)=1.422 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=44.503 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-22322.509 grad(E)=1.848 E(BOND)=604.652 E(ANGL)=145.627 | | E(DIHE)=563.060 E(IMPR)=4.225 E(VDW )=1479.269 E(ELEC)=-25168.887 | | E(HARM)=1.406 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=44.557 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-22344.749 grad(E)=1.530 E(BOND)=602.617 E(ANGL)=151.172 | | E(DIHE)=563.621 E(IMPR)=6.252 E(VDW )=1470.814 E(ELEC)=-25185.329 | | E(HARM)=2.613 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=40.727 | | 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= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-22348.247 grad(E)=2.121 E(BOND)=606.729 E(ANGL)=156.647 | | E(DIHE)=564.015 E(IMPR)=7.732 E(VDW )=1466.337 E(ELEC)=-25194.881 | | E(HARM)=3.605 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=38.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-22361.713 grad(E)=2.268 E(BOND)=609.451 E(ANGL)=164.318 | | E(DIHE)=565.209 E(IMPR)=12.688 E(VDW )=1452.371 E(ELEC)=-25212.491 | | E(HARM)=7.204 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=35.372 | | 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= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-22365.769 grad(E)=1.439 E(BOND)=602.910 E(ANGL)=160.465 | | E(DIHE)=564.787 E(IMPR)=10.908 E(VDW )=1456.590 E(ELEC)=-25206.832 | | E(HARM)=5.837 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=36.374 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-22376.991 grad(E)=1.119 E(BOND)=601.630 E(ANGL)=158.624 | | E(DIHE)=564.812 E(IMPR)=12.290 E(VDW )=1453.174 E(ELEC)=-25212.673 | | E(HARM)=6.804 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=35.649 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-22379.231 grad(E)=1.544 E(BOND)=604.098 E(ANGL)=158.523 | | E(DIHE)=564.847 E(IMPR)=13.338 E(VDW )=1450.960 E(ELEC)=-25216.706 | | E(HARM)=7.596 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=35.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-22388.249 grad(E)=1.668 E(BOND)=603.959 E(ANGL)=158.525 | | E(DIHE)=565.132 E(IMPR)=16.001 E(VDW )=1448.363 E(ELEC)=-25227.642 | | E(HARM)=9.828 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=33.826 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-22389.348 grad(E)=1.209 E(BOND)=601.869 E(ANGL)=157.764 | | E(DIHE)=565.052 E(IMPR)=15.297 E(VDW )=1448.931 E(ELEC)=-25224.924 | | E(HARM)=9.203 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=34.143 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-22397.891 grad(E)=0.941 E(BOND)=599.850 E(ANGL)=158.096 | | E(DIHE)=565.038 E(IMPR)=16.348 E(VDW )=1448.748 E(ELEC)=-25232.663 | | E(HARM)=10.358 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=33.655 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-22399.397 grad(E)=1.294 E(BOND)=600.847 E(ANGL)=159.200 | | E(DIHE)=565.044 E(IMPR)=17.051 E(VDW )=1448.746 E(ELEC)=-25237.493 | | E(HARM)=11.181 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=33.382 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-22406.293 grad(E)=1.474 E(BOND)=600.388 E(ANGL)=161.356 | | E(DIHE)=565.064 E(IMPR)=18.834 E(VDW )=1449.295 E(ELEC)=-25251.725 | | E(HARM)=13.759 E(CDIH)=2.977 E(NCS )=0.000 E(NOE )=33.758 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-22407.049 grad(E)=1.078 E(BOND)=598.845 E(ANGL)=160.342 | | E(DIHE)=565.053 E(IMPR)=18.385 E(VDW )=1449.102 E(ELEC)=-25248.321 | | E(HARM)=13.083 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=33.653 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-22414.137 grad(E)=0.850 E(BOND)=597.632 E(ANGL)=159.163 | | E(DIHE)=565.063 E(IMPR)=19.313 E(VDW )=1448.920 E(ELEC)=-25255.079 | | E(HARM)=14.693 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=33.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-22415.187 grad(E)=1.159 E(BOND)=598.671 E(ANGL)=159.227 | | E(DIHE)=565.077 E(IMPR)=19.862 E(VDW )=1448.908 E(ELEC)=-25258.846 | | E(HARM)=15.687 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=33.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-22421.349 grad(E)=1.411 E(BOND)=602.343 E(ANGL)=162.114 | | E(DIHE)=565.313 E(IMPR)=21.702 E(VDW )=1446.559 E(ELEC)=-25274.600 | | E(HARM)=19.035 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=32.719 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-22421.765 grad(E)=1.100 E(BOND)=600.574 E(ANGL)=161.169 | | E(DIHE)=565.261 E(IMPR)=21.317 E(VDW )=1446.988 E(ELEC)=-25271.448 | | E(HARM)=18.316 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=32.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-22428.848 grad(E)=0.882 E(BOND)=598.570 E(ANGL)=163.877 | | E(DIHE)=565.494 E(IMPR)=22.569 E(VDW )=1443.589 E(ELEC)=-25279.339 | | E(HARM)=21.058 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=32.540 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-22429.195 grad(E)=1.070 E(BOND)=598.893 E(ANGL)=164.999 | | E(DIHE)=565.564 E(IMPR)=22.933 E(VDW )=1442.710 E(ELEC)=-25281.508 | | E(HARM)=21.874 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=32.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-22435.273 grad(E)=1.127 E(BOND)=596.365 E(ANGL)=168.352 | | E(DIHE)=566.037 E(IMPR)=24.316 E(VDW )=1438.339 E(ELEC)=-25288.955 | | E(HARM)=25.436 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=31.954 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-22435.365 grad(E)=1.003 E(BOND)=596.149 E(ANGL)=167.836 | | E(DIHE)=565.983 E(IMPR)=24.158 E(VDW )=1438.794 E(ELEC)=-25288.141 | | E(HARM)=25.021 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=32.005 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-22440.556 grad(E)=0.959 E(BOND)=595.498 E(ANGL)=170.616 | | E(DIHE)=566.535 E(IMPR)=25.239 E(VDW )=1435.063 E(ELEC)=-25295.880 | | E(HARM)=28.019 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=31.691 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-22440.570 grad(E)=0.912 E(BOND)=595.360 E(ANGL)=170.423 | | E(DIHE)=566.507 E(IMPR)=25.183 E(VDW )=1435.240 E(ELEC)=-25295.498 | | E(HARM)=27.863 E(CDIH)=2.647 E(NCS )=0.000 E(NOE )=31.705 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-22445.015 grad(E)=0.793 E(BOND)=593.620 E(ANGL)=172.535 | | E(DIHE)=566.895 E(IMPR)=26.025 E(VDW )=1432.890 E(ELEC)=-25301.101 | | E(HARM)=30.346 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=31.471 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-22445.019 grad(E)=0.815 E(BOND)=593.651 E(ANGL)=172.621 | | E(DIHE)=566.907 E(IMPR)=26.051 E(VDW )=1432.824 E(ELEC)=-25301.265 | | E(HARM)=30.422 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=31.466 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-22448.536 grad(E)=0.814 E(BOND)=594.115 E(ANGL)=174.539 | | E(DIHE)=567.301 E(IMPR)=26.596 E(VDW )=1431.685 E(ELEC)=-25308.690 | | E(HARM)=32.407 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=30.978 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-22448.536 grad(E)=0.817 E(BOND)=594.126 E(ANGL)=174.550 | | E(DIHE)=567.303 E(IMPR)=26.598 E(VDW )=1431.681 E(ELEC)=-25308.720 | | E(HARM)=32.415 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=30.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-22451.893 grad(E)=0.760 E(BOND)=595.043 E(ANGL)=175.005 | | E(DIHE)=567.682 E(IMPR)=26.943 E(VDW )=1430.726 E(ELEC)=-25314.433 | | E(HARM)=34.356 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=30.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-22451.898 grad(E)=0.731 E(BOND)=594.930 E(ANGL)=174.955 | | E(DIHE)=567.667 E(IMPR)=26.928 E(VDW )=1430.761 E(ELEC)=-25314.209 | | E(HARM)=34.277 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=30.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-22455.118 grad(E)=0.674 E(BOND)=595.262 E(ANGL)=174.944 | | E(DIHE)=567.886 E(IMPR)=27.266 E(VDW )=1430.243 E(ELEC)=-25318.997 | | E(HARM)=35.693 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=30.183 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-22455.221 grad(E)=0.799 E(BOND)=595.699 E(ANGL)=175.069 | | E(DIHE)=567.935 E(IMPR)=27.344 E(VDW )=1430.146 E(ELEC)=-25320.015 | | E(HARM)=36.010 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=30.129 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-22458.211 grad(E)=0.790 E(BOND)=594.912 E(ANGL)=176.171 | | E(DIHE)=568.140 E(IMPR)=27.904 E(VDW )=1429.407 E(ELEC)=-25325.174 | | E(HARM)=37.853 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=29.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-22458.244 grad(E)=0.713 E(BOND)=594.800 E(ANGL)=176.005 | | E(DIHE)=568.120 E(IMPR)=27.848 E(VDW )=1429.470 E(ELEC)=-25324.691 | | E(HARM)=37.672 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=29.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-22460.988 grad(E)=0.658 E(BOND)=593.160 E(ANGL)=175.762 | | E(DIHE)=568.307 E(IMPR)=28.262 E(VDW )=1428.646 E(ELEC)=-25326.201 | | E(HARM)=38.938 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=29.618 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-22461.068 grad(E)=0.769 E(BOND)=593.119 E(ANGL)=175.805 | | E(DIHE)=568.345 E(IMPR)=28.352 E(VDW )=1428.491 E(ELEC)=-25326.507 | | E(HARM)=39.207 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=29.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-22463.893 grad(E)=0.651 E(BOND)=592.285 E(ANGL)=175.937 | | E(DIHE)=568.653 E(IMPR)=28.781 E(VDW )=1427.317 E(ELEC)=-25329.659 | | E(HARM)=40.624 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=29.631 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16230 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22504.517 grad(E)=0.712 E(BOND)=592.285 E(ANGL)=175.937 | | E(DIHE)=568.653 E(IMPR)=28.781 E(VDW )=1427.317 E(ELEC)=-25329.659 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=29.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0012 ----------------------- | Etotal =-22501.032 grad(E)=2.008 E(BOND)=597.292 E(ANGL)=180.149 | | E(DIHE)=568.820 E(IMPR)=29.665 E(VDW )=1425.483 E(ELEC)=-25334.882 | | E(HARM)=0.095 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=29.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-22506.294 grad(E)=0.618 E(BOND)=591.839 E(ANGL)=177.023 | | E(DIHE)=568.709 E(IMPR)=29.092 E(VDW )=1426.632 E(ELEC)=-25331.551 | | E(HARM)=0.013 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=29.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-22508.153 grad(E)=0.431 E(BOND)=592.200 E(ANGL)=178.262 | | E(DIHE)=568.822 E(IMPR)=29.693 E(VDW )=1426.063 E(ELEC)=-25335.141 | | E(HARM)=0.048 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=29.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-22508.444 grad(E)=0.579 E(BOND)=592.861 E(ANGL)=179.182 | | E(DIHE)=568.891 E(IMPR)=30.053 E(VDW )=1425.742 E(ELEC)=-25337.248 | | E(HARM)=0.084 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=29.382 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-22510.794 grad(E)=0.568 E(BOND)=592.897 E(ANGL)=181.704 | | E(DIHE)=569.095 E(IMPR)=31.255 E(VDW )=1424.290 E(ELEC)=-25341.819 | | E(HARM)=0.223 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=29.250 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-22510.963 grad(E)=0.724 E(BOND)=593.250 E(ANGL)=182.739 | | E(DIHE)=569.168 E(IMPR)=31.681 E(VDW )=1423.809 E(ELEC)=-25343.401 | | E(HARM)=0.292 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=29.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-22513.739 grad(E)=0.623 E(BOND)=592.056 E(ANGL)=187.290 | | E(DIHE)=569.528 E(IMPR)=33.535 E(VDW )=1421.193 E(ELEC)=-25349.511 | | E(HARM)=0.668 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=29.129 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-22513.759 grad(E)=0.678 E(BOND)=592.083 E(ANGL)=187.766 | | E(DIHE)=569.562 E(IMPR)=33.713 E(VDW )=1420.958 E(ELEC)=-25350.083 | | E(HARM)=0.714 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=29.123 | | 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 759173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-22516.685 grad(E)=0.586 E(BOND)=591.435 E(ANGL)=191.444 | | E(DIHE)=569.783 E(IMPR)=35.504 E(VDW )=1418.687 E(ELEC)=-25356.017 | | E(HARM)=1.265 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=28.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-22516.822 grad(E)=0.720 E(BOND)=591.640 E(ANGL)=192.569 | | E(DIHE)=569.845 E(IMPR)=36.002 E(VDW )=1418.099 E(ELEC)=-25357.625 | | E(HARM)=1.449 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=28.900 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-22519.216 grad(E)=0.796 E(BOND)=591.494 E(ANGL)=195.748 | | E(DIHE)=570.215 E(IMPR)=38.254 E(VDW )=1415.860 E(ELEC)=-25364.445 | | E(HARM)=2.492 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=28.511 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-22519.337 grad(E)=0.642 E(BOND)=591.174 E(ANGL)=195.079 | | E(DIHE)=570.147 E(IMPR)=37.840 E(VDW )=1416.246 E(ELEC)=-25363.213 | | E(HARM)=2.278 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=28.578 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-22521.966 grad(E)=0.542 E(BOND)=591.188 E(ANGL)=196.445 | | E(DIHE)=570.342 E(IMPR)=39.030 E(VDW )=1415.545 E(ELEC)=-25368.548 | | E(HARM)=3.076 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=28.411 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-22522.236 grad(E)=0.727 E(BOND)=591.704 E(ANGL)=197.241 | | E(DIHE)=570.431 E(IMPR)=39.563 E(VDW )=1415.267 E(ELEC)=-25370.891 | | E(HARM)=3.477 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=28.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-22524.941 grad(E)=0.724 E(BOND)=592.235 E(ANGL)=199.088 | | E(DIHE)=570.722 E(IMPR)=40.893 E(VDW )=1414.802 E(ELEC)=-25378.312 | | E(HARM)=4.956 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=28.329 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-22524.949 grad(E)=0.688 E(BOND)=592.127 E(ANGL)=198.965 | | E(DIHE)=570.707 E(IMPR)=40.823 E(VDW )=1414.821 E(ELEC)=-25377.934 | | E(HARM)=4.872 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=28.329 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-22527.718 grad(E)=0.652 E(BOND)=592.534 E(ANGL)=199.146 | | E(DIHE)=571.020 E(IMPR)=41.706 E(VDW )=1414.703 E(ELEC)=-25383.879 | | E(HARM)=6.318 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=28.242 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-22527.762 grad(E)=0.736 E(BOND)=592.788 E(ANGL)=199.241 | | E(DIHE)=571.065 E(IMPR)=41.834 E(VDW )=1414.697 E(ELEC)=-25384.719 | | E(HARM)=6.543 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=28.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-22530.222 grad(E)=0.748 E(BOND)=593.225 E(ANGL)=199.603 | | E(DIHE)=571.528 E(IMPR)=42.451 E(VDW )=1414.520 E(ELEC)=-25390.501 | | E(HARM)=8.460 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=28.044 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-22530.258 grad(E)=0.664 E(BOND)=592.993 E(ANGL)=199.512 | | E(DIHE)=571.478 E(IMPR)=42.382 E(VDW )=1414.531 E(ELEC)=-25389.879 | | E(HARM)=8.238 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=28.062 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-22532.972 grad(E)=0.566 E(BOND)=592.012 E(ANGL)=199.571 | | E(DIHE)=571.808 E(IMPR)=42.637 E(VDW )=1413.800 E(ELEC)=-25392.919 | | E(HARM)=9.707 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=28.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-22533.339 grad(E)=0.779 E(BOND)=592.130 E(ANGL)=199.810 | | E(DIHE)=571.986 E(IMPR)=42.785 E(VDW )=1413.451 E(ELEC)=-25394.525 | | E(HARM)=10.550 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=28.083 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-22536.198 grad(E)=0.722 E(BOND)=591.849 E(ANGL)=201.011 | | E(DIHE)=572.636 E(IMPR)=43.154 E(VDW )=1411.793 E(ELEC)=-25400.402 | | E(HARM)=13.135 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=28.071 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-22536.214 grad(E)=0.668 E(BOND)=591.737 E(ANGL)=200.884 | | E(DIHE)=572.589 E(IMPR)=43.125 E(VDW )=1411.903 E(ELEC)=-25399.982 | | E(HARM)=12.938 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=28.070 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-22538.349 grad(E)=0.559 E(BOND)=591.393 E(ANGL)=201.884 | | E(DIHE)=572.974 E(IMPR)=43.269 E(VDW )=1410.369 E(ELEC)=-25403.418 | | E(HARM)=14.768 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=27.991 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-22538.352 grad(E)=0.578 E(BOND)=591.428 E(ANGL)=201.938 | | E(DIHE)=572.989 E(IMPR)=43.275 E(VDW )=1410.312 E(ELEC)=-25403.548 | | E(HARM)=14.841 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=27.989 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-22539.946 grad(E)=0.498 E(BOND)=590.540 E(ANGL)=202.709 | | E(DIHE)=573.197 E(IMPR)=43.384 E(VDW )=1409.003 E(ELEC)=-25405.330 | | E(HARM)=16.235 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=27.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-22539.947 grad(E)=0.491 E(BOND)=590.537 E(ANGL)=202.692 | | E(DIHE)=573.194 E(IMPR)=43.382 E(VDW )=1409.022 E(ELEC)=-25405.303 | | E(HARM)=16.213 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=27.913 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-22541.086 grad(E)=0.473 E(BOND)=590.327 E(ANGL)=203.876 | | E(DIHE)=573.404 E(IMPR)=43.429 E(VDW )=1408.004 E(ELEC)=-25407.384 | | E(HARM)=17.130 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=27.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-22541.086 grad(E)=0.462 E(BOND)=590.315 E(ANGL)=203.845 | | E(DIHE)=573.399 E(IMPR)=43.428 E(VDW )=1408.026 E(ELEC)=-25407.338 | | E(HARM)=17.109 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=27.824 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-22542.171 grad(E)=0.385 E(BOND)=590.330 E(ANGL)=205.066 | | E(DIHE)=573.535 E(IMPR)=43.506 E(VDW )=1407.118 E(ELEC)=-25409.441 | | E(HARM)=17.800 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=27.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-22542.179 grad(E)=0.420 E(BOND)=590.393 E(ANGL)=205.209 | | E(DIHE)=573.549 E(IMPR)=43.515 E(VDW )=1407.030 E(ELEC)=-25409.650 | | E(HARM)=17.872 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=27.761 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-22543.096 grad(E)=0.444 E(BOND)=590.285 E(ANGL)=205.901 | | E(DIHE)=573.618 E(IMPR)=43.697 E(VDW )=1406.326 E(ELEC)=-25411.296 | | E(HARM)=18.367 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=27.788 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-22543.096 grad(E)=0.447 E(BOND)=590.289 E(ANGL)=205.907 | | E(DIHE)=573.619 E(IMPR)=43.698 E(VDW )=1406.322 E(ELEC)=-25411.307 | | E(HARM)=18.371 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=27.788 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-22544.168 grad(E)=0.362 E(BOND)=590.025 E(ANGL)=206.415 | | E(DIHE)=573.723 E(IMPR)=43.900 E(VDW )=1405.689 E(ELEC)=-25412.840 | | E(HARM)=18.796 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=27.891 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-22544.208 grad(E)=0.423 E(BOND)=590.068 E(ANGL)=206.579 | | E(DIHE)=573.748 E(IMPR)=43.949 E(VDW )=1405.552 E(ELEC)=-25413.188 | | E(HARM)=18.899 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=27.917 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-22545.119 grad(E)=0.462 E(BOND)=590.464 E(ANGL)=206.166 | | E(DIHE)=573.881 E(IMPR)=44.288 E(VDW )=1404.966 E(ELEC)=-25414.544 | | E(HARM)=19.315 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=27.970 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-22545.129 grad(E)=0.417 E(BOND)=590.367 E(ANGL)=206.187 | | E(DIHE)=573.868 E(IMPR)=44.255 E(VDW )=1405.018 E(ELEC)=-25414.417 | | E(HARM)=19.274 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=27.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-22545.941 grad(E)=0.392 E(BOND)=590.979 E(ANGL)=204.933 | | E(DIHE)=573.958 E(IMPR)=44.488 E(VDW )=1404.579 E(ELEC)=-25414.803 | | E(HARM)=19.567 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=27.934 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5410 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5410 atoms have been selected out of 5410 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2129 atoms have been selected out of 5410 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56460 0.08046 -17.86457 velocity [A/ps] : 0.01116 0.04844 -0.02039 ang. mom. [amu A/ps] : -38963.67911 -7668.35718 32426.10817 kin. ener. [Kcal/mol] : 0.93300 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56460 0.08046 -17.86457 velocity [A/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)=-20977.869 E(kin)=1587.639 temperature=98.452 | | Etotal =-22565.509 grad(E)=0.430 E(BOND)=590.979 E(ANGL)=204.933 | | E(DIHE)=573.958 E(IMPR)=44.488 E(VDW )=1404.579 E(ELEC)=-25414.803 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=27.934 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-19049.342 E(kin)=1333.355 temperature=82.683 | | Etotal =-20382.697 grad(E)=16.670 E(BOND)=1163.478 E(ANGL)=630.635 | | E(DIHE)=591.909 E(IMPR)=69.427 E(VDW )=1428.988 E(ELEC)=-24708.118 | | E(HARM)=402.413 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=30.953 | | 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)=-19852.262 E(kin)=1297.802 temperature=80.479 | | Etotal =-21150.064 grad(E)=13.091 E(BOND)=916.262 E(ANGL)=493.953 | | E(DIHE)=582.331 E(IMPR)=56.077 E(VDW )=1462.668 E(ELEC)=-25020.223 | | E(HARM)=321.825 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=31.700 | | 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 50 steps ----------------------- | E(kin)+E(total)=609.422 E(kin)=162.133 temperature=10.054 | | Etotal =527.969 grad(E)=2.507 E(BOND)=98.479 E(ANGL)=98.453 | | E(DIHE)=5.321 E(IMPR)=5.980 E(VDW )=37.557 E(ELEC)=256.817 | | E(HARM)=133.815 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=2.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-19366.564 E(kin)=1651.208 temperature=102.394 | | Etotal =-21017.773 grad(E)=15.242 E(BOND)=911.997 E(ANGL)=605.947 | | E(DIHE)=609.948 E(IMPR)=65.027 E(VDW )=1453.271 E(ELEC)=-25046.325 | | E(HARM)=346.823 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=30.570 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19148.926 E(kin)=1676.672 temperature=103.973 | | Etotal =-20825.598 grad(E)=14.887 E(BOND)=988.572 E(ANGL)=581.264 | | E(DIHE)=603.202 E(IMPR)=69.998 E(VDW )=1434.792 E(ELEC)=-24919.587 | | E(HARM)=377.744 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=32.933 | | 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)=144.129 E(kin)=135.903 temperature=8.428 | | Etotal =203.495 grad(E)=1.726 E(BOND)=93.059 E(ANGL)=68.589 | | E(DIHE)=5.129 E(IMPR)=2.143 E(VDW )=20.480 E(ELEC)=112.658 | | E(HARM)=23.521 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=2.711 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19500.594 E(kin)=1487.237 temperature=92.226 | | Etotal =-20987.831 grad(E)=13.989 E(BOND)=952.417 E(ANGL)=537.608 | | E(DIHE)=592.766 E(IMPR)=63.038 E(VDW )=1448.730 E(ELEC)=-24969.905 | | E(HARM)=349.784 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=32.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=565.468 E(kin)=241.379 temperature=14.968 | | Etotal =431.741 grad(E)=2.332 E(BOND)=102.402 E(ANGL)=95.417 | | E(DIHE)=11.671 E(IMPR)=8.284 E(VDW )=33.305 E(ELEC)=204.586 | | E(HARM)=100.058 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=2.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-19246.179 E(kin)=1623.987 temperature=100.706 | | Etotal =-20870.166 grad(E)=14.526 E(BOND)=988.471 E(ANGL)=558.090 | | E(DIHE)=607.252 E(IMPR)=63.740 E(VDW )=1474.728 E(ELEC)=-24954.106 | | E(HARM)=357.257 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=29.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19296.720 E(kin)=1592.482 temperature=98.752 | | Etotal =-20889.202 grad(E)=14.539 E(BOND)=978.053 E(ANGL)=560.353 | | E(DIHE)=609.168 E(IMPR)=62.736 E(VDW )=1480.480 E(ELEC)=-24978.070 | | E(HARM)=361.458 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=31.194 | | 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)=51.004 E(kin)=95.936 temperature=5.949 | | Etotal =101.019 grad(E)=1.345 E(BOND)=67.739 E(ANGL)=43.228 | | E(DIHE)=2.594 E(IMPR)=1.577 E(VDW )=17.902 E(ELEC)=26.431 | | E(HARM)=11.993 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=1.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19432.636 E(kin)=1522.319 temperature=94.401 | | Etotal =-20954.954 grad(E)=14.172 E(BOND)=960.962 E(ANGL)=545.190 | | E(DIHE)=598.234 E(IMPR)=62.937 E(VDW )=1459.313 E(ELEC)=-24972.627 | | E(HARM)=353.676 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=31.942 | | 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 150 steps ----------------------- | E(kin)+E(total)=472.518 E(kin)=210.647 temperature=13.063 | | Etotal =360.319 grad(E)=2.073 E(BOND)=93.093 E(ANGL)=82.508 | | E(DIHE)=12.363 E(IMPR)=6.826 E(VDW )=32.716 E(ELEC)=167.783 | | E(HARM)=82.174 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=2.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19348.713 E(kin)=1612.308 temperature=99.982 | | Etotal =-20961.022 grad(E)=14.286 E(BOND)=949.267 E(ANGL)=526.727 | | E(DIHE)=598.530 E(IMPR)=62.626 E(VDW )=1432.866 E(ELEC)=-24928.112 | | E(HARM)=355.569 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=36.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19284.540 E(kin)=1630.813 temperature=101.129 | | Etotal =-20915.354 grad(E)=14.545 E(BOND)=960.882 E(ANGL)=558.222 | | E(DIHE)=603.318 E(IMPR)=66.018 E(VDW )=1461.537 E(ELEC)=-24969.391 | | E(HARM)=365.528 E(CDIH)=6.347 E(NCS )=0.000 E(NOE )=32.185 | | 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)=27.169 E(kin)=64.934 temperature=4.027 | | Etotal =68.405 grad(E)=0.689 E(BOND)=55.717 E(ANGL)=23.935 | | E(DIHE)=3.736 E(IMPR)=1.542 E(VDW )=13.605 E(ELEC)=31.842 | | E(HARM)=8.512 E(CDIH)=0.925 E(NCS )=0.000 E(NOE )=1.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19395.612 E(kin)=1549.442 temperature=96.083 | | Etotal =-20945.054 grad(E)=14.265 E(BOND)=960.942 E(ANGL)=548.448 | | E(DIHE)=599.505 E(IMPR)=63.707 E(VDW )=1459.869 E(ELEC)=-24971.818 | | E(HARM)=356.639 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=32.003 | | 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 200 steps ----------------------- | E(kin)+E(total)=414.429 E(kin)=191.155 temperature=11.854 | | Etotal =314.383 grad(E)=1.835 E(BOND)=85.299 E(ANGL)=72.668 | | E(DIHE)=11.089 E(IMPR)=6.109 E(VDW )=29.154 E(ELEC)=146.181 | | E(HARM)=71.477 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=2.285 | | 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] : -7.56611 0.07698 -17.86466 velocity [A/ps] : 0.03222 0.00530 -0.00511 ang. mom. [amu A/ps] : -28670.11850 54466.26172 -72737.37450 kin. ener. [Kcal/mol] : 0.35321 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: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2129 atoms have been selected out of 5410 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56611 0.07698 -17.86466 velocity [A/ps] : -0.02171 -0.03276 0.03156 ang. mom. [amu A/ps] : 46844.87336 31794.88805 23309.11238 kin. ener. [Kcal/mol] : 0.82113 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56611 0.07698 -17.86466 velocity [A/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)=-18102.075 E(kin)=3214.516 temperature=199.337 | | Etotal =-21316.591 grad(E)=13.890 E(BOND)=949.267 E(ANGL)=526.727 | | E(DIHE)=598.530 E(IMPR)=62.626 E(VDW )=1432.866 E(ELEC)=-24928.112 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=36.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-15722.913 E(kin)=2980.443 temperature=184.822 | | Etotal =-18703.357 grad(E)=22.876 E(BOND)=1649.674 E(ANGL)=988.581 | | E(DIHE)=608.785 E(IMPR)=84.385 E(VDW )=1440.325 E(ELEC)=-24277.746 | | E(HARM)=752.424 E(CDIH)=8.716 E(NCS )=0.000 E(NOE )=41.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16683.267 E(kin)=2833.148 temperature=175.688 | | Etotal =-19516.415 grad(E)=20.291 E(BOND)=1379.046 E(ANGL)=853.471 | | E(DIHE)=602.549 E(IMPR)=72.832 E(VDW )=1442.547 E(ELEC)=-24540.627 | | E(HARM)=629.751 E(CDIH)=7.613 E(NCS )=0.000 E(NOE )=36.402 | | 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)=769.869 E(kin)=202.787 temperature=12.575 | | Etotal =651.343 grad(E)=1.785 E(BOND)=130.117 E(ANGL)=106.509 | | E(DIHE)=3.732 E(IMPR)=5.311 E(VDW )=47.079 E(ELEC)=267.764 | | E(HARM)=245.406 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=6.242 | | 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 758796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-15980.119 E(kin)=3261.602 temperature=202.257 | | Etotal =-19241.721 grad(E)=22.483 E(BOND)=1461.256 E(ANGL)=971.767 | | E(DIHE)=614.462 E(IMPR)=77.403 E(VDW )=1528.637 E(ELEC)=-24618.332 | | E(HARM)=679.584 E(CDIH)=6.380 E(NCS )=0.000 E(NOE )=37.121 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15765.358 E(kin)=3277.070 temperature=203.216 | | Etotal =-19042.428 grad(E)=21.930 E(BOND)=1503.314 E(ANGL)=971.086 | | E(DIHE)=615.326 E(IMPR)=86.017 E(VDW )=1477.150 E(ELEC)=-24452.896 | | E(HARM)=713.857 E(CDIH)=7.785 E(NCS )=0.000 E(NOE )=35.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.953 E(kin)=121.217 temperature=7.517 | | Etotal =185.996 grad(E)=1.107 E(BOND)=89.541 E(ANGL)=65.517 | | E(DIHE)=3.551 E(IMPR)=3.197 E(VDW )=30.442 E(ELEC)=112.433 | | E(HARM)=29.003 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=2.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16224.312 E(kin)=3055.109 temperature=189.452 | | Etotal =-19279.421 grad(E)=21.111 E(BOND)=1441.180 E(ANGL)=912.279 | | E(DIHE)=608.938 E(IMPR)=79.425 E(VDW )=1459.849 E(ELEC)=-24496.762 | | E(HARM)=671.804 E(CDIH)=7.699 E(NCS )=0.000 E(NOE )=36.167 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=717.065 E(kin)=277.803 temperature=17.227 | | Etotal =534.404 grad(E)=1.697 E(BOND)=127.807 E(ANGL)=106.191 | | E(DIHE)=7.354 E(IMPR)=7.917 E(VDW )=43.255 E(ELEC)=209.984 | | E(HARM)=179.725 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=4.806 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-15818.286 E(kin)=3205.159 temperature=198.757 | | Etotal =-19023.445 grad(E)=21.903 E(BOND)=1498.500 E(ANGL)=930.575 | | E(DIHE)=613.495 E(IMPR)=79.221 E(VDW )=1488.908 E(ELEC)=-24395.628 | | E(HARM)=716.334 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=40.212 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15922.786 E(kin)=3195.599 temperature=198.164 | | Etotal =-19118.385 grad(E)=21.660 E(BOND)=1486.486 E(ANGL)=943.612 | | E(DIHE)=614.254 E(IMPR)=75.728 E(VDW )=1497.273 E(ELEC)=-24500.897 | | E(HARM)=720.559 E(CDIH)=7.840 E(NCS )=0.000 E(NOE )=36.760 | | 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 50 steps ----------------------- | E(kin)+E(total)=63.275 E(kin)=91.485 temperature=5.673 | | Etotal =113.451 grad(E)=1.002 E(BOND)=87.497 E(ANGL)=53.571 | | E(DIHE)=2.099 E(IMPR)=2.435 E(VDW )=22.273 E(ELEC)=73.839 | | E(HARM)=27.243 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=1.945 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16123.803 E(kin)=3101.939 temperature=192.356 | | Etotal =-19225.743 grad(E)=21.294 E(BOND)=1456.282 E(ANGL)=922.723 | | E(DIHE)=610.710 E(IMPR)=78.192 E(VDW )=1472.324 E(ELEC)=-24498.140 | | E(HARM)=688.056 E(CDIH)=7.746 E(NCS )=0.000 E(NOE )=36.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=603.595 E(kin)=242.128 temperature=15.015 | | Etotal =447.711 grad(E)=1.523 E(BOND)=117.889 E(ANGL)=93.234 | | E(DIHE)=6.618 E(IMPR)=6.841 E(VDW )=41.520 E(ELEC)=176.683 | | E(HARM)=149.364 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=4.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16000.229 E(kin)=3379.252 temperature=209.552 | | Etotal =-19379.481 grad(E)=20.387 E(BOND)=1336.997 E(ANGL)=848.753 | | E(DIHE)=605.297 E(IMPR)=77.004 E(VDW )=1499.780 E(ELEC)=-24478.210 | | E(HARM)=687.802 E(CDIH)=7.855 E(NCS )=0.000 E(NOE )=35.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15916.438 E(kin)=3260.268 temperature=202.174 | | Etotal =-19176.706 grad(E)=21.620 E(BOND)=1470.820 E(ANGL)=945.642 | | E(DIHE)=610.755 E(IMPR)=80.122 E(VDW )=1482.079 E(ELEC)=-24510.933 | | E(HARM)=701.832 E(CDIH)=8.960 E(NCS )=0.000 E(NOE )=34.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.618 E(kin)=70.914 temperature=4.397 | | Etotal =83.945 grad(E)=0.753 E(BOND)=77.760 E(ANGL)=44.113 | | E(DIHE)=2.705 E(IMPR)=3.045 E(VDW )=9.058 E(ELEC)=67.611 | | E(HARM)=6.149 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=3.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16071.962 E(kin)=3141.521 temperature=194.810 | | Etotal =-19213.483 grad(E)=21.375 E(BOND)=1459.916 E(ANGL)=928.453 | | E(DIHE)=610.721 E(IMPR)=78.675 E(VDW )=1474.763 E(ELEC)=-24501.338 | | E(HARM)=691.500 E(CDIH)=8.049 E(NCS )=0.000 E(NOE )=35.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=531.062 E(kin)=223.443 temperature=13.856 | | Etotal =390.572 grad(E)=1.379 E(BOND)=109.428 E(ANGL)=84.287 | | E(DIHE)=5.889 E(IMPR)=6.174 E(VDW )=36.487 E(ELEC)=156.800 | | E(HARM)=129.527 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=4.164 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56581 0.07789 -17.86142 velocity [A/ps] : 0.02061 0.02819 -0.03013 ang. mom. [amu A/ps] : 10104.39442 11215.69595 -78765.96734 kin. ener. [Kcal/mol] : 0.68751 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: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2129 atoms have been selected out of 5410 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56581 0.07789 -17.86142 velocity [A/ps] : -0.05069 0.01667 0.01603 ang. mom. [amu A/ps] : 16464.12088 173299.73986-141268.11620 kin. ener. [Kcal/mol] : 1.00367 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56581 0.07789 -17.86142 velocity [A/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)=-15135.406 E(kin)=4931.877 temperature=305.833 | | Etotal =-20067.283 grad(E)=19.871 E(BOND)=1336.997 E(ANGL)=848.753 | | E(DIHE)=605.297 E(IMPR)=77.004 E(VDW )=1499.780 E(ELEC)=-24478.210 | | E(HARM)=0.000 E(CDIH)=7.855 E(NCS )=0.000 E(NOE )=35.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12255.729 E(kin)=4612.797 temperature=286.046 | | Etotal =-16868.526 grad(E)=27.588 E(BOND)=2181.378 E(ANGL)=1361.568 | | E(DIHE)=624.982 E(IMPR)=106.035 E(VDW )=1424.291 E(ELEC)=-23749.955 | | E(HARM)=1135.070 E(CDIH)=8.781 E(NCS )=0.000 E(NOE )=39.324 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13473.939 E(kin)=4360.797 temperature=270.419 | | Etotal =-17834.736 grad(E)=25.227 E(BOND)=1851.976 E(ANGL)=1222.011 | | E(DIHE)=615.573 E(IMPR)=89.454 E(VDW )=1509.992 E(ELEC)=-24121.131 | | E(HARM)=944.941 E(CDIH)=11.516 E(NCS )=0.000 E(NOE )=40.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=962.221 E(kin)=240.383 temperature=14.906 | | Etotal =846.862 grad(E)=1.610 E(BOND)=152.839 E(ANGL)=124.998 | | E(DIHE)=6.659 E(IMPR)=10.702 E(VDW )=79.508 E(ELEC)=327.583 | | E(HARM)=372.505 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=4.266 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12529.516 E(kin)=4962.848 temperature=307.753 | | Etotal =-17492.364 grad(E)=26.955 E(BOND)=1956.696 E(ANGL)=1335.265 | | E(DIHE)=630.859 E(IMPR)=90.861 E(VDW )=1593.047 E(ELEC)=-24183.331 | | E(HARM)=1033.001 E(CDIH)=8.156 E(NCS )=0.000 E(NOE )=43.081 | | 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)=-12315.776 E(kin)=4892.700 temperature=303.403 | | Etotal =-17208.477 grad(E)=26.919 E(BOND)=2025.983 E(ANGL)=1345.548 | | E(DIHE)=629.513 E(IMPR)=99.942 E(VDW )=1509.827 E(ELEC)=-23927.514 | | E(HARM)=1053.197 E(CDIH)=11.546 E(NCS )=0.000 E(NOE )=43.482 | | 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)=122.054 E(kin)=101.375 temperature=6.286 | | Etotal =177.094 grad(E)=0.744 E(BOND)=111.617 E(ANGL)=63.622 | | E(DIHE)=3.511 E(IMPR)=3.967 E(VDW )=59.354 E(ELEC)=192.283 | | E(HARM)=23.014 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=1.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12894.858 E(kin)=4626.749 temperature=286.911 | | Etotal =-17521.606 grad(E)=26.073 E(BOND)=1938.980 E(ANGL)=1283.779 | | E(DIHE)=622.543 E(IMPR)=94.698 E(VDW )=1509.910 E(ELEC)=-24024.322 | | E(HARM)=999.069 E(CDIH)=11.531 E(NCS )=0.000 E(NOE )=42.207 | | 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)=897.618 E(kin)=323.668 temperature=20.071 | | Etotal =687.255 grad(E)=1.513 E(BOND)=159.621 E(ANGL)=116.840 | | E(DIHE)=8.770 E(IMPR)=9.625 E(VDW )=70.159 E(ELEC)=285.506 | | E(HARM)=269.397 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=3.534 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12389.035 E(kin)=4755.105 temperature=294.871 | | Etotal =-17144.139 grad(E)=26.756 E(BOND)=1965.941 E(ANGL)=1372.303 | | E(DIHE)=631.760 E(IMPR)=95.852 E(VDW )=1568.399 E(ELEC)=-23919.682 | | E(HARM)=1081.175 E(CDIH)=14.041 E(NCS )=0.000 E(NOE )=46.071 | | 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)=-12528.985 E(kin)=4807.778 temperature=298.137 | | Etotal =-17336.763 grad(E)=26.604 E(BOND)=1981.124 E(ANGL)=1325.345 | | E(DIHE)=633.868 E(IMPR)=92.381 E(VDW )=1536.602 E(ELEC)=-24020.475 | | E(HARM)=1059.947 E(CDIH)=12.212 E(NCS )=0.000 E(NOE )=42.232 | | 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)=64.874 E(kin)=92.150 temperature=5.714 | | Etotal =125.743 grad(E)=0.735 E(BOND)=109.153 E(ANGL)=60.245 | | E(DIHE)=4.239 E(IMPR)=5.682 E(VDW )=30.287 E(ELEC)=90.405 | | E(HARM)=26.859 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=2.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12772.900 E(kin)=4687.092 temperature=290.653 | | Etotal =-17459.992 grad(E)=26.250 E(BOND)=1953.028 E(ANGL)=1297.635 | | E(DIHE)=626.318 E(IMPR)=93.926 E(VDW )=1518.807 E(ELEC)=-24023.040 | | E(HARM)=1019.361 E(CDIH)=11.758 E(NCS )=0.000 E(NOE )=42.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=753.854 E(kin)=282.761 temperature=17.534 | | Etotal =572.488 grad(E)=1.330 E(BOND)=146.123 E(ANGL)=103.415 | | E(DIHE)=9.261 E(IMPR)=8.586 E(VDW )=61.201 E(ELEC)=238.894 | | E(HARM)=222.367 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=3.215 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12596.869 E(kin)=5080.885 temperature=315.073 | | Etotal =-17677.753 grad(E)=25.108 E(BOND)=1811.421 E(ANGL)=1264.751 | | E(DIHE)=624.940 E(IMPR)=93.008 E(VDW )=1533.871 E(ELEC)=-24044.707 | | E(HARM)=982.215 E(CDIH)=10.280 E(NCS )=0.000 E(NOE )=46.468 | | 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)=-12456.111 E(kin)=4880.503 temperature=302.647 | | Etotal =-17336.615 grad(E)=26.656 E(BOND)=1979.550 E(ANGL)=1332.072 | | E(DIHE)=628.389 E(IMPR)=97.516 E(VDW )=1530.500 E(ELEC)=-23983.526 | | E(HARM)=1025.139 E(CDIH)=11.564 E(NCS )=0.000 E(NOE )=42.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.607 E(kin)=76.480 temperature=4.743 | | Etotal =117.664 grad(E)=0.688 E(BOND)=109.038 E(ANGL)=47.867 | | E(DIHE)=2.126 E(IMPR)=2.399 E(VDW )=15.798 E(ELEC)=91.128 | | E(HARM)=21.118 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=5.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12693.703 E(kin)=4735.445 temperature=293.652 | | Etotal =-17429.148 grad(E)=26.351 E(BOND)=1959.658 E(ANGL)=1306.244 | | E(DIHE)=626.836 E(IMPR)=94.823 E(VDW )=1521.730 E(ELEC)=-24013.162 | | E(HARM)=1020.806 E(CDIH)=11.710 E(NCS )=0.000 E(NOE )=42.207 | | 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 200 steps ----------------------- | E(kin)+E(total)=668.099 E(kin)=261.613 temperature=16.223 | | Etotal =502.118 grad(E)=1.215 E(BOND)=138.269 E(ANGL)=93.895 | | E(DIHE)=8.140 E(IMPR)=7.690 E(VDW )=53.826 E(ELEC)=212.536 | | E(HARM)=192.881 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=3.917 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56504 0.07859 -17.85838 velocity [A/ps] : -0.04512 0.01258 -0.03277 ang. mom. [amu A/ps] : -66677.93135 -37393.02301-145853.16675 kin. ener. [Kcal/mol] : 1.05623 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: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2129 atoms have been selected out of 5410 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56504 0.07859 -17.85838 velocity [A/ps] : -0.00129 0.03124 0.10484 ang. mom. [amu A/ps] : -8760.46577 52658.89762 -18505.04658 kin. ener. [Kcal/mol] : 3.86886 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56504 0.07859 -17.85838 velocity [A/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)=-12126.578 E(kin)=6533.390 temperature=405.145 | | Etotal =-18659.968 grad(E)=24.607 E(BOND)=1811.421 E(ANGL)=1264.751 | | E(DIHE)=624.940 E(IMPR)=93.008 E(VDW )=1533.871 E(ELEC)=-24044.707 | | E(HARM)=0.000 E(CDIH)=10.280 E(NCS )=0.000 E(NOE )=46.468 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8770.537 E(kin)=6196.518 temperature=384.255 | | Etotal =-14967.055 grad(E)=31.953 E(BOND)=2721.145 E(ANGL)=1747.321 | | E(DIHE)=635.004 E(IMPR)=106.447 E(VDW )=1420.555 E(ELEC)=-23153.886 | | E(HARM)=1490.481 E(CDIH)=11.382 E(NCS )=0.000 E(NOE )=54.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10203.207 E(kin)=5894.694 temperature=365.539 | | Etotal =-16097.901 grad(E)=29.753 E(BOND)=2324.804 E(ANGL)=1615.529 | | E(DIHE)=633.621 E(IMPR)=102.326 E(VDW )=1515.218 E(ELEC)=-23572.079 | | E(HARM)=1219.667 E(CDIH)=15.600 E(NCS )=0.000 E(NOE )=47.412 | | 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 50 steps ----------------------- | E(kin)+E(total)=1126.582 E(kin)=273.319 temperature=16.949 | | Etotal =1000.719 grad(E)=1.642 E(BOND)=169.858 E(ANGL)=145.458 | | E(DIHE)=3.303 E(IMPR)=10.154 E(VDW )=92.586 E(ELEC)=342.416 | | E(HARM)=498.109 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=4.868 | | 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 757539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9046.919 E(kin)=6469.850 temperature=401.205 | | Etotal =-15516.768 grad(E)=31.992 E(BOND)=2516.052 E(ANGL)=1805.444 | | E(DIHE)=647.196 E(IMPR)=114.584 E(VDW )=1579.469 E(ELEC)=-23589.267 | | E(HARM)=1341.095 E(CDIH)=19.947 E(NCS )=0.000 E(NOE )=48.710 | | 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)=-8784.404 E(kin)=6505.092 temperature=403.390 | | Etotal =-15289.496 grad(E)=31.536 E(BOND)=2534.398 E(ANGL)=1754.358 | | E(DIHE)=643.993 E(IMPR)=108.970 E(VDW )=1466.730 E(ELEC)=-23236.369 | | E(HARM)=1373.400 E(CDIH)=16.320 E(NCS )=0.000 E(NOE )=48.704 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.556 E(kin)=134.677 temperature=8.352 | | Etotal =221.109 grad(E)=0.782 E(BOND)=108.955 E(ANGL)=71.401 | | E(DIHE)=5.722 E(IMPR)=3.784 E(VDW )=49.685 E(ELEC)=206.890 | | E(HARM)=48.923 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=4.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9493.806 E(kin)=6199.893 temperature=384.464 | | Etotal =-15693.699 grad(E)=30.644 E(BOND)=2429.601 E(ANGL)=1684.943 | | E(DIHE)=638.807 E(IMPR)=105.648 E(VDW )=1490.974 E(ELEC)=-23404.224 | | E(HARM)=1296.534 E(CDIH)=15.960 E(NCS )=0.000 E(NOE )=48.058 | | 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 100 steps ----------------------- | E(kin)+E(total)=1071.788 E(kin)=373.586 temperature=23.167 | | Etotal =829.785 grad(E)=1.564 E(BOND)=177.042 E(ANGL)=133.964 | | E(DIHE)=6.980 E(IMPR)=8.352 E(VDW )=78.154 E(ELEC)=328.940 | | E(HARM)=362.162 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=4.647 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 757370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8950.142 E(kin)=6370.438 temperature=395.040 | | Etotal =-15320.579 grad(E)=31.532 E(BOND)=2520.060 E(ANGL)=1770.779 | | E(DIHE)=646.064 E(IMPR)=108.584 E(VDW )=1568.276 E(ELEC)=-23390.374 | | E(HARM)=1402.179 E(CDIH)=10.777 E(NCS )=0.000 E(NOE )=43.077 | | 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)=-9056.909 E(kin)=6430.232 temperature=398.748 | | Etotal =-15487.142 grad(E)=31.139 E(BOND)=2489.077 E(ANGL)=1706.167 | | E(DIHE)=648.557 E(IMPR)=103.908 E(VDW )=1567.809 E(ELEC)=-23448.136 | | E(HARM)=1386.255 E(CDIH)=12.965 E(NCS )=0.000 E(NOE )=46.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.142 E(kin)=105.384 temperature=6.535 | | Etotal =130.128 grad(E)=0.754 E(BOND)=90.367 E(ANGL)=61.520 | | E(DIHE)=3.595 E(IMPR)=6.147 E(VDW )=30.440 E(ELEC)=79.605 | | E(HARM)=29.858 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=3.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9348.173 E(kin)=6276.673 temperature=389.226 | | Etotal =-15624.846 grad(E)=30.809 E(BOND)=2449.427 E(ANGL)=1692.018 | | E(DIHE)=642.057 E(IMPR)=105.068 E(VDW )=1516.586 E(ELEC)=-23418.861 | | E(HARM)=1326.441 E(CDIH)=14.962 E(NCS )=0.000 E(NOE )=47.457 | | 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 150 steps ----------------------- | E(kin)+E(total)=899.831 E(kin)=329.449 temperature=20.430 | | Etotal =688.589 grad(E)=1.370 E(BOND)=156.218 E(ANGL)=115.438 | | E(DIHE)=7.610 E(IMPR)=7.731 E(VDW )=75.451 E(ELEC)=273.267 | | E(HARM)=299.211 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=4.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9136.962 E(kin)=6654.540 temperature=412.658 | | Etotal =-15791.502 grad(E)=30.106 E(BOND)=2396.553 E(ANGL)=1580.209 | | E(DIHE)=642.992 E(IMPR)=116.481 E(VDW )=1514.993 E(ELEC)=-23396.016 | | E(HARM)=1291.579 E(CDIH)=18.525 E(NCS )=0.000 E(NOE )=43.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9026.192 E(kin)=6487.673 temperature=402.310 | | Etotal =-15513.865 grad(E)=31.121 E(BOND)=2479.196 E(ANGL)=1722.537 | | E(DIHE)=641.389 E(IMPR)=117.641 E(VDW )=1554.840 E(ELEC)=-23485.410 | | E(HARM)=1388.980 E(CDIH)=15.627 E(NCS )=0.000 E(NOE )=51.335 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.637 E(kin)=79.845 temperature=4.951 | | Etotal =108.794 grad(E)=0.618 E(BOND)=90.899 E(ANGL)=57.324 | | E(DIHE)=4.893 E(IMPR)=3.483 E(VDW )=14.978 E(ELEC)=82.965 | | E(HARM)=37.085 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=7.717 | | E(COUP)=0.000 E(CARB)=0.000 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)=-9267.678 E(kin)=6329.423 temperature=392.497 | | Etotal =-15597.101 grad(E)=30.887 E(BOND)=2456.869 E(ANGL)=1699.648 | | E(DIHE)=641.890 E(IMPR)=108.211 E(VDW )=1526.149 E(ELEC)=-23435.498 | | E(HARM)=1342.075 E(CDIH)=15.128 E(NCS )=0.000 E(NOE )=48.427 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=792.394 E(kin)=302.232 temperature=18.742 | | Etotal =600.737 grad(E)=1.233 E(BOND)=143.300 E(ANGL)=104.836 | | E(DIHE)=7.036 E(IMPR)=8.803 E(VDW )=67.824 E(ELEC)=241.987 | | E(HARM)=261.194 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=5.706 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56467 0.07962 -17.85491 velocity [A/ps] : 0.02807 0.06269 0.01179 ang. mom. [amu A/ps] : 104773.27522 78932.85230 -70555.64113 kin. ener. [Kcal/mol] : 1.56993 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: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2129 atoms have been selected out of 5410 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56467 0.07962 -17.85491 velocity [A/ps] : 0.06129 -0.01974 -0.03003 ang. mom. [amu A/ps] : -47568.73193-172190.17966 12426.71857 kin. ener. [Kcal/mol] : 1.63200 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56467 0.07962 -17.85491 velocity [A/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)=-9027.986 E(kin)=8055.095 temperature=499.508 | | Etotal =-17083.081 grad(E)=29.564 E(BOND)=2396.553 E(ANGL)=1580.209 | | E(DIHE)=642.992 E(IMPR)=116.481 E(VDW )=1514.993 E(ELEC)=-23396.016 | | E(HARM)=0.000 E(CDIH)=18.525 E(NCS )=0.000 E(NOE )=43.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5225.843 E(kin)=7804.422 temperature=483.963 | | Etotal =-13030.265 grad(E)=36.088 E(BOND)=3145.013 E(ANGL)=2215.523 | | E(DIHE)=660.294 E(IMPR)=122.032 E(VDW )=1342.151 E(ELEC)=-22484.360 | | E(HARM)=1905.767 E(CDIH)=16.539 E(NCS )=0.000 E(NOE )=46.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6891.588 E(kin)=7434.751 temperature=461.040 | | Etotal =-14326.339 grad(E)=33.780 E(BOND)=2832.549 E(ANGL)=2010.704 | | E(DIHE)=643.253 E(IMPR)=123.569 E(VDW )=1462.002 E(ELEC)=-22950.683 | | E(HARM)=1484.863 E(CDIH)=16.090 E(NCS )=0.000 E(NOE )=51.313 | | 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)=1268.467 E(kin)=279.557 temperature=17.336 | | Etotal =1142.953 grad(E)=1.568 E(BOND)=182.769 E(ANGL)=159.822 | | E(DIHE)=7.350 E(IMPR)=7.893 E(VDW )=93.821 E(ELEC)=306.578 | | E(HARM)=634.345 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=5.729 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5615.456 E(kin)=8086.546 temperature=501.458 | | Etotal =-13702.002 grad(E)=35.633 E(BOND)=3033.185 E(ANGL)=2212.817 | | E(DIHE)=639.704 E(IMPR)=135.873 E(VDW )=1548.012 E(ELEC)=-22941.692 | | E(HARM)=1591.439 E(CDIH)=18.220 E(NCS )=0.000 E(NOE )=60.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5321.016 E(kin)=8135.171 temperature=504.474 | | Etotal =-13456.187 grad(E)=35.636 E(BOND)=3074.305 E(ANGL)=2173.292 | | E(DIHE)=647.580 E(IMPR)=127.054 E(VDW )=1421.352 E(ELEC)=-22637.773 | | E(HARM)=1672.641 E(CDIH)=18.648 E(NCS )=0.000 E(NOE )=46.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.219 E(kin)=106.292 temperature=6.591 | | Etotal =220.489 grad(E)=0.587 E(BOND)=91.022 E(ANGL)=59.324 | | E(DIHE)=5.001 E(IMPR)=4.841 E(VDW )=81.074 E(ELEC)=182.682 | | E(HARM)=94.784 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=5.432 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6106.302 E(kin)=7784.961 temperature=482.757 | | Etotal =-13891.263 grad(E)=34.708 E(BOND)=2953.427 E(ANGL)=2091.998 | | E(DIHE)=645.417 E(IMPR)=125.312 E(VDW )=1441.677 E(ELEC)=-22794.228 | | E(HARM)=1578.752 E(CDIH)=17.369 E(NCS )=0.000 E(NOE )=49.013 | | 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)=1197.912 E(kin)=409.111 temperature=25.370 | | Etotal =931.005 grad(E)=1.505 E(BOND)=188.298 E(ANGL)=145.396 | | E(DIHE)=6.648 E(IMPR)=6.775 E(VDW )=90.004 E(ELEC)=296.917 | | E(HARM)=463.145 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=6.038 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5448.192 E(kin)=7888.223 temperature=489.160 | | Etotal =-13336.415 grad(E)=35.548 E(BOND)=3048.139 E(ANGL)=2158.543 | | E(DIHE)=645.972 E(IMPR)=129.337 E(VDW )=1503.769 E(ELEC)=-22659.931 | | E(HARM)=1763.839 E(CDIH)=23.071 E(NCS )=0.000 E(NOE )=50.845 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5617.558 E(kin)=8028.815 temperature=497.878 | | Etotal =-13646.373 grad(E)=35.185 E(BOND)=3027.043 E(ANGL)=2115.192 | | E(DIHE)=644.861 E(IMPR)=125.515 E(VDW )=1520.408 E(ELEC)=-22847.536 | | E(HARM)=1691.880 E(CDIH)=18.532 E(NCS )=0.000 E(NOE )=57.731 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.634 E(kin)=89.299 temperature=5.538 | | Etotal =130.867 grad(E)=0.401 E(BOND)=81.027 E(ANGL)=52.984 | | E(DIHE)=2.263 E(IMPR)=4.624 E(VDW )=18.183 E(ELEC)=69.749 | | E(HARM)=49.981 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=6.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5943.387 E(kin)=7866.246 temperature=487.797 | | Etotal =-13809.633 grad(E)=34.867 E(BOND)=2977.966 E(ANGL)=2099.729 | | E(DIHE)=645.232 E(IMPR)=125.380 E(VDW )=1467.921 E(ELEC)=-22811.997 | | E(HARM)=1616.461 E(CDIH)=17.756 E(NCS )=0.000 E(NOE )=51.919 | | 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 150 steps ----------------------- | E(kin)+E(total)=1005.511 E(kin)=357.007 temperature=22.138 | | Etotal =772.582 grad(E)=1.270 E(BOND)=164.409 E(ANGL)=123.079 | | E(DIHE)=5.589 E(IMPR)=6.143 E(VDW )=82.995 E(ELEC)=247.035 | | E(HARM)=382.987 E(CDIH)=4.329 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 | ------------------------------------------------------------------------------- NBONDS: found 756624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5604.955 E(kin)=8330.389 temperature=516.579 | | Etotal =-13935.344 grad(E)=34.329 E(BOND)=2852.289 E(ANGL)=2073.218 | | E(DIHE)=638.516 E(IMPR)=127.800 E(VDW )=1556.286 E(ELEC)=-22784.743 | | E(HARM)=1529.730 E(CDIH)=24.817 E(NCS )=0.000 E(NOE )=46.744 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5440.043 E(kin)=8099.891 temperature=502.286 | | Etotal =-13539.934 grad(E)=35.369 E(BOND)=3022.770 E(ANGL)=2161.131 | | E(DIHE)=646.985 E(IMPR)=128.991 E(VDW )=1496.556 E(ELEC)=-22748.583 | | E(HARM)=1684.584 E(CDIH)=18.648 E(NCS )=0.000 E(NOE )=48.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.208 E(kin)=81.190 temperature=5.035 | | Etotal =125.903 grad(E)=0.439 E(BOND)=96.825 E(ANGL)=62.048 | | E(DIHE)=4.642 E(IMPR)=2.733 E(VDW )=42.309 E(ELEC)=83.533 | | E(HARM)=65.473 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=9.372 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5817.551 E(kin)=7924.657 temperature=491.419 | | Etotal =-13742.208 grad(E)=34.992 E(BOND)=2989.167 E(ANGL)=2115.080 | | E(DIHE)=645.670 E(IMPR)=126.283 E(VDW )=1475.080 E(ELEC)=-22796.144 | | E(HARM)=1633.492 E(CDIH)=17.979 E(NCS )=0.000 E(NOE )=51.185 | | 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)=898.216 E(kin)=327.832 temperature=20.329 | | Etotal =682.102 grad(E)=1.143 E(BOND)=151.634 E(ANGL)=114.152 | | E(DIHE)=5.422 E(IMPR)=5.711 E(VDW )=75.943 E(ELEC)=219.700 | | E(HARM)=334.591 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=8.090 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/ps] : -0.00529 0.01205 -0.01399 ang. mom. [amu A/ps] : 6587.07713-238228.15725 183445.99160 kin. ener. [Kcal/mol] : 0.11928 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: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5410 SELRPN: 0 atoms have been selected out of 5410 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/ps] : -0.00180 0.08240 -0.03202 ang. mom. [amu A/ps] : 100993.46845-190335.72143 257895.09825 kin. ener. [Kcal/mol] : 2.52718 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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 14498 exclusions, 5050 interactions(1-4) and 9448 GB exclusions NBONDS: found 756602 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)=-6165.361 E(kin)=8022.681 temperature=497.498 | | Etotal =-14188.042 grad(E)=33.873 E(BOND)=2852.289 E(ANGL)=2073.218 | | E(DIHE)=1915.549 E(IMPR)=127.800 E(VDW )=1556.286 E(ELEC)=-22784.743 | | E(HARM)=0.000 E(CDIH)=24.817 E(NCS )=0.000 E(NOE )=46.744 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4929.397 E(kin)=7943.796 temperature=492.606 | | Etotal =-12873.193 grad(E)=35.312 E(BOND)=3041.373 E(ANGL)=2337.660 | | E(DIHE)=1798.493 E(IMPR)=148.616 E(VDW )=1204.759 E(ELEC)=-21481.813 | | E(HARM)=0.000 E(CDIH)=12.146 E(NCS )=0.000 E(NOE )=65.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5555.944 E(kin)=7908.977 temperature=490.447 | | Etotal =-13464.920 grad(E)=34.481 E(BOND)=2952.853 E(ANGL)=2205.695 | | E(DIHE)=1840.036 E(IMPR)=141.662 E(VDW )=1580.607 E(ELEC)=-22272.466 | | E(HARM)=0.000 E(CDIH)=21.276 E(NCS )=0.000 E(NOE )=65.416 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=422.532 E(kin)=96.200 temperature=5.966 | | Etotal =431.324 grad(E)=0.546 E(BOND)=82.303 E(ANGL)=80.809 | | E(DIHE)=28.023 E(IMPR)=6.476 E(VDW )=165.384 E(ELEC)=449.575 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=9.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4211.429 E(kin)=7963.604 temperature=493.835 | | Etotal =-12175.033 grad(E)=36.187 E(BOND)=3128.683 E(ANGL)=2418.739 | | E(DIHE)=1839.205 E(IMPR)=179.319 E(VDW )=575.281 E(ELEC)=-20402.485 | | E(HARM)=0.000 E(CDIH)=23.469 E(NCS )=0.000 E(NOE )=62.756 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4569.630 E(kin)=7977.685 temperature=494.708 | | Etotal =-12547.316 grad(E)=35.449 E(BOND)=3034.215 E(ANGL)=2367.077 | | E(DIHE)=1804.674 E(IMPR)=162.913 E(VDW )=857.616 E(ELEC)=-20853.680 | | E(HARM)=0.000 E(CDIH)=16.954 E(NCS )=0.000 E(NOE )=62.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=217.925 E(kin)=51.324 temperature=3.183 | | Etotal =225.071 grad(E)=0.280 E(BOND)=72.355 E(ANGL)=51.337 | | E(DIHE)=10.719 E(IMPR)=8.277 E(VDW )=178.278 E(ELEC)=336.106 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=7.618 | | 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)=-5062.787 E(kin)=7943.331 temperature=492.577 | | Etotal =-13006.118 grad(E)=34.965 E(BOND)=2993.534 E(ANGL)=2286.386 | | E(DIHE)=1822.355 E(IMPR)=152.287 E(VDW )=1219.111 E(ELEC)=-21563.073 | | E(HARM)=0.000 E(CDIH)=19.115 E(NCS )=0.000 E(NOE )=64.166 | | 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)=596.838 E(kin)=84.407 temperature=5.234 | | Etotal =573.453 grad(E)=0.650 E(BOND)=87.518 E(ANGL)=105.327 | | E(DIHE)=27.617 E(IMPR)=12.966 E(VDW )=400.308 E(ELEC)=812.884 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=8.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3963.261 E(kin)=8070.863 temperature=500.486 | | Etotal =-12034.124 grad(E)=35.981 E(BOND)=3021.263 E(ANGL)=2427.743 | | E(DIHE)=1848.762 E(IMPR)=188.035 E(VDW )=389.738 E(ELEC)=-19994.752 | | E(HARM)=0.000 E(CDIH)=21.769 E(NCS )=0.000 E(NOE )=63.318 | | 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)=-4084.286 E(kin)=8034.228 temperature=498.214 | | Etotal =-12118.513 grad(E)=35.946 E(BOND)=3075.505 E(ANGL)=2464.467 | | E(DIHE)=1838.440 E(IMPR)=174.655 E(VDW )=490.924 E(ELEC)=-20240.112 | | E(HARM)=0.000 E(CDIH)=22.044 E(NCS )=0.000 E(NOE )=55.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.586 E(kin)=70.375 temperature=4.364 | | Etotal =90.110 grad(E)=0.297 E(BOND)=81.340 E(ANGL)=42.968 | | E(DIHE)=6.058 E(IMPR)=11.826 E(VDW )=52.262 E(ELEC)=127.794 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=5.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4736.620 E(kin)=7973.630 temperature=494.456 | | Etotal =-12710.250 grad(E)=35.292 E(BOND)=3020.858 E(ANGL)=2345.746 | | E(DIHE)=1827.717 E(IMPR)=159.743 E(VDW )=976.382 E(ELEC)=-21122.086 | | E(HARM)=0.000 E(CDIH)=20.091 E(NCS )=0.000 E(NOE )=61.299 | | 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 150 steps ----------------------- | E(kin)+E(total)=671.977 E(kin)=90.756 temperature=5.628 | | Etotal =630.091 grad(E)=0.725 E(BOND)=93.834 E(ANGL)=122.714 | | E(DIHE)=24.046 E(IMPR)=16.428 E(VDW )=474.949 E(ELEC)=913.731 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=8.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3837.258 E(kin)=8069.420 temperature=500.396 | | Etotal =-11906.678 grad(E)=36.125 E(BOND)=3110.031 E(ANGL)=2426.671 | | E(DIHE)=1845.067 E(IMPR)=176.294 E(VDW )=403.588 E(ELEC)=-19945.285 | | E(HARM)=0.000 E(CDIH)=11.993 E(NCS )=0.000 E(NOE )=64.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3881.761 E(kin)=8048.812 temperature=499.119 | | Etotal =-11930.573 grad(E)=36.169 E(BOND)=3110.232 E(ANGL)=2473.143 | | E(DIHE)=1829.688 E(IMPR)=182.538 E(VDW )=391.672 E(ELEC)=-20000.960 | | E(HARM)=0.000 E(CDIH)=20.474 E(NCS )=0.000 E(NOE )=62.639 | | 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)=36.039 E(kin)=64.677 temperature=4.011 | | Etotal =65.162 grad(E)=0.277 E(BOND)=65.790 E(ANGL)=40.699 | | E(DIHE)=9.266 E(IMPR)=6.963 E(VDW )=27.219 E(ELEC)=49.090 | | E(HARM)=0.000 E(CDIH)=6.155 E(NCS )=0.000 E(NOE )=5.701 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4522.905 E(kin)=7992.426 temperature=495.622 | | Etotal =-12515.331 grad(E)=35.511 E(BOND)=3043.201 E(ANGL)=2377.596 | | E(DIHE)=1828.210 E(IMPR)=165.442 E(VDW )=830.205 E(ELEC)=-20841.805 | | E(HARM)=0.000 E(CDIH)=20.187 E(NCS )=0.000 E(NOE )=61.634 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=689.936 E(kin)=91.011 temperature=5.644 | | Etotal =642.497 grad(E)=0.746 E(BOND)=95.830 E(ANGL)=121.455 | | E(DIHE)=21.351 E(IMPR)=17.662 E(VDW )=483.188 E(ELEC)=928.684 | | E(HARM)=0.000 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=8.041 | | 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 728706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3814.531 E(kin)=8090.958 temperature=501.732 | | Etotal =-11905.489 grad(E)=35.791 E(BOND)=3102.399 E(ANGL)=2436.110 | | E(DIHE)=1830.139 E(IMPR)=193.772 E(VDW )=456.286 E(ELEC)=-20010.343 | | E(HARM)=0.000 E(CDIH)=20.597 E(NCS )=0.000 E(NOE )=65.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3781.143 E(kin)=8059.734 temperature=499.796 | | Etotal =-11840.877 grad(E)=36.216 E(BOND)=3123.667 E(ANGL)=2493.729 | | E(DIHE)=1844.536 E(IMPR)=187.018 E(VDW )=406.615 E(ELEC)=-19979.845 | | E(HARM)=0.000 E(CDIH)=23.289 E(NCS )=0.000 E(NOE )=60.114 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.729 E(kin)=59.351 temperature=3.680 | | Etotal =60.030 grad(E)=0.315 E(BOND)=60.963 E(ANGL)=45.836 | | E(DIHE)=8.472 E(IMPR)=6.334 E(VDW )=27.287 E(ELEC)=48.103 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=6.213 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-4374.553 E(kin)=8005.887 temperature=496.457 | | Etotal =-12380.440 grad(E)=35.652 E(BOND)=3059.294 E(ANGL)=2400.822 | | E(DIHE)=1831.475 E(IMPR)=169.757 E(VDW )=745.487 E(ELEC)=-20669.413 | | E(HARM)=0.000 E(CDIH)=20.807 E(NCS )=0.000 E(NOE )=61.330 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=684.825 E(kin)=89.754 temperature=5.566 | | Etotal =635.409 grad(E)=0.738 E(BOND)=95.530 E(ANGL)=119.913 | | E(DIHE)=20.535 E(IMPR)=18.223 E(VDW )=464.364 E(ELEC)=899.612 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=7.734 | | 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 722625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3767.125 E(kin)=8116.713 temperature=503.329 | | Etotal =-11883.838 grad(E)=35.659 E(BOND)=3159.143 E(ANGL)=2404.394 | | E(DIHE)=1816.353 E(IMPR)=191.799 E(VDW )=446.721 E(ELEC)=-19991.690 | | E(HARM)=0.000 E(CDIH)=11.030 E(NCS )=0.000 E(NOE )=78.412 | | 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)=-3775.986 E(kin)=8057.464 temperature=499.655 | | Etotal =-11833.450 grad(E)=36.179 E(BOND)=3094.763 E(ANGL)=2489.051 | | E(DIHE)=1816.847 E(IMPR)=186.782 E(VDW )=429.584 E(ELEC)=-19931.872 | | E(HARM)=0.000 E(CDIH)=19.600 E(NCS )=0.000 E(NOE )=61.795 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.749 E(kin)=53.355 temperature=3.309 | | Etotal =57.279 grad(E)=0.314 E(BOND)=52.275 E(ANGL)=52.005 | | E(DIHE)=6.745 E(IMPR)=4.049 E(VDW )=23.228 E(ELEC)=68.762 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=6.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4274.792 E(kin)=8014.483 temperature=496.990 | | Etotal =-12289.275 grad(E)=35.740 E(BOND)=3065.206 E(ANGL)=2415.527 | | E(DIHE)=1829.037 E(IMPR)=172.595 E(VDW )=692.836 E(ELEC)=-20546.489 | | E(HARM)=0.000 E(CDIH)=20.606 E(NCS )=0.000 E(NOE )=61.407 | | 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 300 steps ----------------------- | E(kin)+E(total)=663.861 E(kin)=86.932 temperature=5.391 | | Etotal =615.269 grad(E)=0.714 E(BOND)=90.748 E(ANGL)=116.252 | | E(DIHE)=19.715 E(IMPR)=17.881 E(VDW )=440.052 E(ELEC)=866.462 | | E(HARM)=0.000 E(CDIH)=5.887 E(NCS )=0.000 E(NOE )=7.565 | | 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 718240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3718.654 E(kin)=8146.895 temperature=505.201 | | Etotal =-11865.549 grad(E)=35.394 E(BOND)=3011.171 E(ANGL)=2486.732 | | E(DIHE)=1806.654 E(IMPR)=171.106 E(VDW )=484.958 E(ELEC)=-19906.628 | | E(HARM)=0.000 E(CDIH)=19.846 E(NCS )=0.000 E(NOE )=60.612 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3720.868 E(kin)=8056.753 temperature=499.611 | | Etotal =-11777.621 grad(E)=36.200 E(BOND)=3108.704 E(ANGL)=2499.182 | | E(DIHE)=1828.111 E(IMPR)=180.504 E(VDW )=477.456 E(ELEC)=-19958.475 | | E(HARM)=0.000 E(CDIH)=19.802 E(NCS )=0.000 E(NOE )=67.095 | | 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)=45.355 E(kin)=59.960 temperature=3.718 | | Etotal =73.483 grad(E)=0.419 E(BOND)=59.181 E(ANGL)=58.464 | | E(DIHE)=8.628 E(IMPR)=6.632 E(VDW )=16.432 E(ELEC)=53.673 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=10.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4195.660 E(kin)=8020.522 temperature=497.364 | | Etotal =-12216.182 grad(E)=35.806 E(BOND)=3071.420 E(ANGL)=2427.478 | | E(DIHE)=1828.905 E(IMPR)=173.725 E(VDW )=662.068 E(ELEC)=-20462.487 | | E(HARM)=0.000 E(CDIH)=20.491 E(NCS )=0.000 E(NOE )=62.220 | | 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 350 steps ----------------------- | E(kin)+E(total)=644.684 E(kin)=84.911 temperature=5.265 | | Etotal =597.749 grad(E)=0.698 E(BOND)=88.265 E(ANGL)=113.706 | | E(DIHE)=18.545 E(IMPR)=16.970 E(VDW )=414.368 E(ELEC)=828.405 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=8.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3779.175 E(kin)=8017.460 temperature=497.174 | | Etotal =-11796.635 grad(E)=36.348 E(BOND)=3160.062 E(ANGL)=2471.634 | | E(DIHE)=1803.070 E(IMPR)=169.419 E(VDW )=361.847 E(ELEC)=-19844.674 | | E(HARM)=0.000 E(CDIH)=17.553 E(NCS )=0.000 E(NOE )=64.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3697.003 E(kin)=8071.129 temperature=500.502 | | Etotal =-11768.132 grad(E)=36.225 E(BOND)=3099.344 E(ANGL)=2501.873 | | E(DIHE)=1803.260 E(IMPR)=168.570 E(VDW )=443.439 E(ELEC)=-19873.813 | | E(HARM)=0.000 E(CDIH)=20.751 E(NCS )=0.000 E(NOE )=68.444 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.964 E(kin)=67.041 temperature=4.157 | | Etotal =81.407 grad(E)=0.562 E(BOND)=45.103 E(ANGL)=63.298 | | E(DIHE)=10.805 E(IMPR)=3.175 E(VDW )=31.474 E(ELEC)=50.447 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=3.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4133.327 E(kin)=8026.848 temperature=497.756 | | Etotal =-12160.175 grad(E)=35.858 E(BOND)=3074.910 E(ANGL)=2436.777 | | E(DIHE)=1825.699 E(IMPR)=173.080 E(VDW )=634.739 E(ELEC)=-20388.903 | | E(HARM)=0.000 E(CDIH)=20.524 E(NCS )=0.000 E(NOE )=62.998 | | 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 400 steps ----------------------- | E(kin)+E(total)=625.286 E(kin)=84.561 temperature=5.244 | | Etotal =579.160 grad(E)=0.696 E(BOND)=84.596 E(ANGL)=111.441 | | E(DIHE)=19.684 E(IMPR)=16.005 E(VDW )=394.449 E(ELEC)=799.183 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=8.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3647.641 E(kin)=7946.008 temperature=492.743 | | Etotal =-11593.649 grad(E)=37.056 E(BOND)=3211.549 E(ANGL)=2555.274 | | E(DIHE)=1815.875 E(IMPR)=173.288 E(VDW )=479.638 E(ELEC)=-19907.442 | | E(HARM)=0.000 E(CDIH)=21.604 E(NCS )=0.000 E(NOE )=56.565 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3680.531 E(kin)=8047.827 temperature=499.057 | | Etotal =-11728.359 grad(E)=36.165 E(BOND)=3079.267 E(ANGL)=2505.302 | | E(DIHE)=1816.618 E(IMPR)=171.360 E(VDW )=437.226 E(ELEC)=-19821.566 | | E(HARM)=0.000 E(CDIH)=21.113 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 50 steps ----------------------- | E(kin)+E(total)=49.319 E(kin)=72.068 temperature=4.469 | | Etotal =85.934 grad(E)=0.640 E(BOND)=54.879 E(ANGL)=58.930 | | E(DIHE)=9.385 E(IMPR)=9.956 E(VDW )=35.077 E(ELEC)=50.928 | | E(HARM)=0.000 E(CDIH)=4.817 E(NCS )=0.000 E(NOE )=5.889 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-4083.017 E(kin)=8029.179 temperature=497.901 | | Etotal =-12112.196 grad(E)=35.892 E(BOND)=3075.394 E(ANGL)=2444.391 | | E(DIHE)=1824.690 E(IMPR)=172.889 E(VDW )=612.793 E(ELEC)=-20325.866 | | E(HARM)=0.000 E(CDIH)=20.589 E(NCS )=0.000 E(NOE )=62.923 | | 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 450 steps ----------------------- | E(kin)+E(total)=606.679 E(kin)=83.526 temperature=5.180 | | Etotal =563.377 grad(E)=0.697 E(BOND)=81.840 E(ANGL)=109.036 | | E(DIHE)=19.035 E(IMPR)=15.459 E(VDW )=377.216 E(ELEC)=774.471 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=7.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3549.620 E(kin)=8056.297 temperature=499.583 | | Etotal =-11605.916 grad(E)=36.279 E(BOND)=3101.494 E(ANGL)=2504.600 | | E(DIHE)=1814.118 E(IMPR)=170.925 E(VDW )=400.487 E(ELEC)=-19682.091 | | E(HARM)=0.000 E(CDIH)=28.959 E(NCS )=0.000 E(NOE )=55.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3610.592 E(kin)=8051.444 temperature=499.282 | | Etotal =-11662.036 grad(E)=36.195 E(BOND)=3092.667 E(ANGL)=2487.469 | | E(DIHE)=1807.886 E(IMPR)=181.859 E(VDW )=471.931 E(ELEC)=-19789.870 | | E(HARM)=0.000 E(CDIH)=21.462 E(NCS )=0.000 E(NOE )=64.559 | | 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)=35.059 E(kin)=53.527 temperature=3.319 | | Etotal =64.576 grad(E)=0.342 E(BOND)=45.812 E(ANGL)=48.287 | | E(DIHE)=5.890 E(IMPR)=7.595 E(VDW )=34.189 E(ELEC)=65.651 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=7.312 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4035.774 E(kin)=8031.405 temperature=498.039 | | Etotal =-12067.180 grad(E)=35.922 E(BOND)=3077.122 E(ANGL)=2448.699 | | E(DIHE)=1823.010 E(IMPR)=173.786 E(VDW )=598.707 E(ELEC)=-20272.266 | | E(HARM)=0.000 E(CDIH)=20.677 E(NCS )=0.000 E(NOE )=63.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=592.843 E(kin)=81.303 temperature=5.042 | | Etotal =551.642 grad(E)=0.676 E(BOND)=79.150 E(ANGL)=105.357 | | E(DIHE)=18.841 E(IMPR)=15.103 E(VDW )=360.507 E(ELEC)=752.405 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=7.929 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 707023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3483.296 E(kin)=8019.213 temperature=497.283 | | Etotal =-11502.508 grad(E)=36.320 E(BOND)=3149.645 E(ANGL)=2533.971 | | E(DIHE)=1818.066 E(IMPR)=168.730 E(VDW )=422.482 E(ELEC)=-19684.357 | | E(HARM)=0.000 E(CDIH)=18.628 E(NCS )=0.000 E(NOE )=70.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3520.014 E(kin)=8054.179 temperature=499.451 | | Etotal =-11574.193 grad(E)=36.304 E(BOND)=3106.693 E(ANGL)=2511.617 | | E(DIHE)=1813.595 E(IMPR)=165.194 E(VDW )=415.268 E(ELEC)=-19674.654 | | E(HARM)=0.000 E(CDIH)=23.413 E(NCS )=0.000 E(NOE )=64.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.649 E(kin)=39.631 temperature=2.458 | | Etotal =51.738 grad(E)=0.177 E(BOND)=33.831 E(ANGL)=34.576 | | E(DIHE)=6.002 E(IMPR)=3.085 E(VDW )=28.961 E(ELEC)=37.127 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=4.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3988.887 E(kin)=8033.476 temperature=498.167 | | Etotal =-12022.363 grad(E)=35.957 E(BOND)=3079.810 E(ANGL)=2454.419 | | E(DIHE)=1822.154 E(IMPR)=173.005 E(VDW )=582.031 E(ELEC)=-20217.938 | | E(HARM)=0.000 E(CDIH)=20.925 E(NCS )=0.000 E(NOE )=63.231 | | 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 550 steps ----------------------- | E(kin)+E(total)=584.476 E(kin)=78.707 temperature=4.881 | | Etotal =544.953 grad(E)=0.656 E(BOND)=76.626 E(ANGL)=102.601 | | E(DIHE)=18.257 E(IMPR)=14.640 E(VDW )=347.861 E(ELEC)=737.759 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=7.693 | | 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 705773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3538.640 E(kin)=8064.680 temperature=500.102 | | Etotal =-11603.320 grad(E)=36.623 E(BOND)=3121.504 E(ANGL)=2526.003 | | E(DIHE)=1833.775 E(IMPR)=191.057 E(VDW )=496.442 E(ELEC)=-19844.783 | | E(HARM)=0.000 E(CDIH)=26.845 E(NCS )=0.000 E(NOE )=45.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3508.863 E(kin)=8072.200 temperature=500.569 | | Etotal =-11581.063 grad(E)=36.255 E(BOND)=3103.817 E(ANGL)=2529.586 | | E(DIHE)=1822.033 E(IMPR)=180.086 E(VDW )=482.822 E(ELEC)=-19782.862 | | E(HARM)=0.000 E(CDIH)=23.064 E(NCS )=0.000 E(NOE )=60.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.932 E(kin)=38.224 temperature=2.370 | | Etotal =46.610 grad(E)=0.275 E(BOND)=42.548 E(ANGL)=37.616 | | E(DIHE)=20.197 E(IMPR)=8.708 E(VDW )=33.490 E(ELEC)=67.995 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=6.575 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-3948.885 E(kin)=8036.703 temperature=498.368 | | Etotal =-11985.588 grad(E)=35.982 E(BOND)=3081.811 E(ANGL)=2460.683 | | E(DIHE)=1822.144 E(IMPR)=173.595 E(VDW )=573.763 E(ELEC)=-20181.681 | | E(HARM)=0.000 E(CDIH)=21.104 E(NCS )=0.000 E(NOE )=62.995 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=575.154 E(kin)=76.908 temperature=4.769 | | Etotal =535.988 grad(E)=0.639 E(BOND)=74.680 E(ANGL)=100.991 | | E(DIHE)=18.426 E(IMPR)=14.374 E(VDW )=334.318 E(ELEC)=716.782 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=7.646 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 704984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3507.398 E(kin)=7991.489 temperature=495.564 | | Etotal =-11498.887 grad(E)=36.599 E(BOND)=3103.883 E(ANGL)=2507.414 | | E(DIHE)=1793.796 E(IMPR)=183.648 E(VDW )=391.007 E(ELEC)=-19580.470 | | E(HARM)=0.000 E(CDIH)=27.503 E(NCS )=0.000 E(NOE )=74.332 | | 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)=-3552.766 E(kin)=8057.184 temperature=499.638 | | Etotal =-11609.950 grad(E)=36.173 E(BOND)=3086.257 E(ANGL)=2490.920 | | E(DIHE)=1808.654 E(IMPR)=192.930 E(VDW )=467.454 E(ELEC)=-19736.889 | | E(HARM)=0.000 E(CDIH)=21.427 E(NCS )=0.000 E(NOE )=59.297 | | 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)=31.053 E(kin)=52.209 temperature=3.238 | | Etotal =61.175 grad(E)=0.298 E(BOND)=30.781 E(ANGL)=44.446 | | E(DIHE)=10.478 E(IMPR)=4.746 E(VDW )=47.875 E(ELEC)=79.873 | | E(HARM)=0.000 E(CDIH)=5.906 E(NCS )=0.000 E(NOE )=9.544 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-3918.414 E(kin)=8038.278 temperature=498.465 | | Etotal =-11956.692 grad(E)=35.997 E(BOND)=3082.153 E(ANGL)=2463.009 | | E(DIHE)=1821.106 E(IMPR)=175.082 E(VDW )=565.586 E(ELEC)=-20147.467 | | E(HARM)=0.000 E(CDIH)=21.128 E(NCS )=0.000 E(NOE )=62.710 | | 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 650 steps ----------------------- | E(kin)+E(total)=562.647 E(kin)=75.494 temperature=4.682 | | Etotal =524.873 grad(E)=0.621 E(BOND)=72.266 E(ANGL)=98.140 | | E(DIHE)=18.297 E(IMPR)=14.799 E(VDW )=322.723 E(ELEC)=699.138 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=7.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3517.877 E(kin)=8039.361 temperature=498.532 | | Etotal =-11557.238 grad(E)=36.640 E(BOND)=3075.564 E(ANGL)=2528.377 | | E(DIHE)=1820.206 E(IMPR)=178.797 E(VDW )=412.970 E(ELEC)=-19669.140 | | E(HARM)=0.000 E(CDIH)=32.857 E(NCS )=0.000 E(NOE )=63.131 | | 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)=-3476.037 E(kin)=8066.906 temperature=500.241 | | Etotal =-11542.943 grad(E)=36.202 E(BOND)=3083.791 E(ANGL)=2529.322 | | E(DIHE)=1822.676 E(IMPR)=187.006 E(VDW )=349.392 E(ELEC)=-19596.991 | | E(HARM)=0.000 E(CDIH)=25.438 E(NCS )=0.000 E(NOE )=56.423 | | 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)=32.722 E(kin)=56.060 temperature=3.476 | | Etotal =67.651 grad(E)=0.421 E(BOND)=44.001 E(ANGL)=46.519 | | E(DIHE)=9.448 E(IMPR)=6.249 E(VDW )=25.664 E(ELEC)=53.802 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=9.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3886.816 E(kin)=8040.323 temperature=498.592 | | Etotal =-11927.139 grad(E)=36.011 E(BOND)=3082.270 E(ANGL)=2467.745 | | E(DIHE)=1821.218 E(IMPR)=175.934 E(VDW )=550.143 E(ELEC)=-20108.147 | | E(HARM)=0.000 E(CDIH)=21.436 E(NCS )=0.000 E(NOE )=62.261 | | 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 700 steps ----------------------- | E(kin)+E(total)=554.090 E(kin)=74.640 temperature=4.629 | | Etotal =517.199 grad(E)=0.611 E(BOND)=70.625 E(ANGL)=96.901 | | E(DIHE)=17.816 E(IMPR)=14.683 E(VDW )=316.003 E(ELEC)=688.611 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=8.163 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 704586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3491.451 E(kin)=8038.793 temperature=498.497 | | Etotal =-11530.244 grad(E)=36.090 E(BOND)=3081.960 E(ANGL)=2497.699 | | E(DIHE)=1835.599 E(IMPR)=176.227 E(VDW )=436.365 E(ELEC)=-19648.569 | | E(HARM)=0.000 E(CDIH)=24.170 E(NCS )=0.000 E(NOE )=66.305 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3491.659 E(kin)=8058.062 temperature=499.692 | | Etotal =-11549.722 grad(E)=36.170 E(BOND)=3095.458 E(ANGL)=2508.164 | | E(DIHE)=1815.107 E(IMPR)=178.138 E(VDW )=433.994 E(ELEC)=-19667.585 | | E(HARM)=0.000 E(CDIH)=22.585 E(NCS )=0.000 E(NOE )=64.416 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.144 E(kin)=51.423 temperature=3.189 | | Etotal =53.056 grad(E)=0.379 E(BOND)=44.242 E(ANGL)=51.747 | | E(DIHE)=8.922 E(IMPR)=7.138 E(VDW )=24.977 E(ELEC)=25.992 | | E(HARM)=0.000 E(CDIH)=5.125 E(NCS )=0.000 E(NOE )=4.434 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3860.472 E(kin)=8041.506 temperature=498.665 | | Etotal =-11901.978 grad(E)=36.022 E(BOND)=3083.149 E(ANGL)=2470.440 | | E(DIHE)=1820.811 E(IMPR)=176.081 E(VDW )=542.400 E(ELEC)=-20078.776 | | E(HARM)=0.000 E(CDIH)=21.513 E(NCS )=0.000 E(NOE )=62.405 | | 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 750 steps ----------------------- | E(kin)+E(total)=544.317 E(kin)=73.455 temperature=4.555 | | Etotal =508.638 grad(E)=0.600 E(BOND)=69.258 E(ANGL)=95.100 | | E(DIHE)=17.432 E(IMPR)=14.315 E(VDW )=306.727 E(ELEC)=674.311 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=7.987 | | 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 705438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3424.770 E(kin)=8145.184 temperature=505.095 | | Etotal =-11569.955 grad(E)=35.981 E(BOND)=3047.997 E(ANGL)=2512.933 | | E(DIHE)=1819.382 E(IMPR)=197.047 E(VDW )=313.060 E(ELEC)=-19543.469 | | E(HARM)=0.000 E(CDIH)=18.909 E(NCS )=0.000 E(NOE )=64.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3459.306 E(kin)=8058.114 temperature=499.695 | | Etotal =-11517.420 grad(E)=36.193 E(BOND)=3089.829 E(ANGL)=2518.919 | | E(DIHE)=1823.990 E(IMPR)=190.118 E(VDW )=382.915 E(ELEC)=-19619.140 | | E(HARM)=0.000 E(CDIH)=25.034 E(NCS )=0.000 E(NOE )=70.914 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.902 E(kin)=46.950 temperature=2.911 | | Etotal =48.879 grad(E)=0.248 E(BOND)=47.188 E(ANGL)=41.598 | | E(DIHE)=6.014 E(IMPR)=6.371 E(VDW )=40.831 E(ELEC)=41.744 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=3.317 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-3835.399 E(kin)=8042.544 temperature=498.730 | | Etotal =-11877.943 grad(E)=36.033 E(BOND)=3083.566 E(ANGL)=2473.470 | | E(DIHE)=1821.010 E(IMPR)=176.958 E(VDW )=532.432 E(ELEC)=-20050.049 | | E(HARM)=0.000 E(CDIH)=21.733 E(NCS )=0.000 E(NOE )=62.937 | | 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 800 steps ----------------------- | E(kin)+E(total)=535.932 E(kin)=72.196 temperature=4.477 | | Etotal =501.356 grad(E)=0.586 E(BOND)=68.108 E(ANGL)=93.405 | | E(DIHE)=16.963 E(IMPR)=14.359 E(VDW )=299.660 E(ELEC)=662.393 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=8.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3405.575 E(kin)=8166.882 temperature=506.440 | | Etotal =-11572.456 grad(E)=35.749 E(BOND)=3029.217 E(ANGL)=2488.153 | | E(DIHE)=1815.274 E(IMPR)=172.413 E(VDW )=326.831 E(ELEC)=-19474.653 | | E(HARM)=0.000 E(CDIH)=23.411 E(NCS )=0.000 E(NOE )=46.898 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3356.583 E(kin)=8060.434 temperature=499.839 | | Etotal =-11417.017 grad(E)=36.243 E(BOND)=3099.538 E(ANGL)=2545.310 | | E(DIHE)=1824.663 E(IMPR)=188.162 E(VDW )=355.505 E(ELEC)=-19512.815 | | E(HARM)=0.000 E(CDIH)=22.215 E(NCS )=0.000 E(NOE )=60.405 | | 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)=49.427 E(kin)=65.307 temperature=4.050 | | Etotal =74.288 grad(E)=0.275 E(BOND)=39.630 E(ANGL)=46.849 | | E(DIHE)=5.400 E(IMPR)=8.729 E(VDW )=30.534 E(ELEC)=27.411 | | E(HARM)=0.000 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=5.319 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-3807.234 E(kin)=8043.596 temperature=498.795 | | Etotal =-11850.830 grad(E)=36.045 E(BOND)=3084.506 E(ANGL)=2477.696 | | E(DIHE)=1821.224 E(IMPR)=177.617 E(VDW )=522.025 E(ELEC)=-20018.447 | | E(HARM)=0.000 E(CDIH)=21.761 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=532.132 E(kin)=71.932 temperature=4.461 | | Etotal =498.657 grad(E)=0.574 E(BOND)=66.875 E(ANGL)=92.877 | | E(DIHE)=16.531 E(IMPR)=14.335 E(VDW )=293.772 E(ELEC)=654.964 | | E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=7.934 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 707330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3412.551 E(kin)=7975.254 temperature=494.557 | | Etotal =-11387.805 grad(E)=36.133 E(BOND)=3159.349 E(ANGL)=2585.211 | | E(DIHE)=1797.486 E(IMPR)=190.236 E(VDW )=461.207 E(ELEC)=-19656.361 | | E(HARM)=0.000 E(CDIH)=16.814 E(NCS )=0.000 E(NOE )=58.252 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3448.794 E(kin)=8059.214 temperature=499.764 | | Etotal =-11508.008 grad(E)=36.089 E(BOND)=3073.817 E(ANGL)=2526.257 | | E(DIHE)=1809.581 E(IMPR)=184.085 E(VDW )=400.827 E(ELEC)=-19586.029 | | E(HARM)=0.000 E(CDIH)=22.936 E(NCS )=0.000 E(NOE )=60.517 | | 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)=18.990 E(kin)=56.042 temperature=3.475 | | Etotal =58.489 grad(E)=0.261 E(BOND)=55.245 E(ANGL)=64.739 | | E(DIHE)=13.175 E(IMPR)=5.580 E(VDW )=31.039 E(ELEC)=46.536 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=11.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3787.320 E(kin)=8044.464 temperature=498.849 | | Etotal =-11831.784 grad(E)=36.047 E(BOND)=3083.912 E(ANGL)=2480.394 | | E(DIHE)=1820.578 E(IMPR)=177.977 E(VDW )=515.292 E(ELEC)=-19994.424 | | E(HARM)=0.000 E(CDIH)=21.827 E(NCS )=0.000 E(NOE )=62.662 | | 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 900 steps ----------------------- | E(kin)+E(total)=523.636 E(kin)=71.233 temperature=4.417 | | Etotal =491.122 grad(E)=0.562 E(BOND)=66.328 E(ANGL)=92.215 | | E(DIHE)=16.578 E(IMPR)=14.071 E(VDW )=286.935 E(ELEC)=644.265 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=8.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3390.453 E(kin)=8105.167 temperature=502.613 | | Etotal =-11495.620 grad(E)=36.139 E(BOND)=3093.810 E(ANGL)=2493.103 | | E(DIHE)=1828.527 E(IMPR)=192.452 E(VDW )=468.366 E(ELEC)=-19638.066 | | E(HARM)=0.000 E(CDIH)=15.463 E(NCS )=0.000 E(NOE )=50.723 | | 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)=-3441.759 E(kin)=8064.650 temperature=500.101 | | Etotal =-11506.409 grad(E)=36.050 E(BOND)=3075.977 E(ANGL)=2535.924 | | E(DIHE)=1830.852 E(IMPR)=193.451 E(VDW )=455.114 E(ELEC)=-19674.800 | | E(HARM)=0.000 E(CDIH)=19.882 E(NCS )=0.000 E(NOE )=57.190 | | 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)=35.491 E(kin)=71.524 temperature=4.435 | | Etotal =73.332 grad(E)=0.242 E(BOND)=64.849 E(ANGL)=35.332 | | E(DIHE)=12.793 E(IMPR)=6.542 E(VDW )=35.934 E(ELEC)=23.794 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=3.436 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3769.133 E(kin)=8045.526 temperature=498.915 | | Etotal =-11814.659 grad(E)=36.048 E(BOND)=3083.494 E(ANGL)=2483.316 | | E(DIHE)=1821.118 E(IMPR)=178.791 E(VDW )=512.124 E(ELEC)=-19977.601 | | E(HARM)=0.000 E(CDIH)=21.724 E(NCS )=0.000 E(NOE )=62.374 | | 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 950 steps ----------------------- | E(kin)+E(total)=515.542 E(kin)=71.391 temperature=4.427 | | Etotal =483.806 grad(E)=0.549 E(BOND)=66.274 E(ANGL)=90.969 | | E(DIHE)=16.561 E(IMPR)=14.204 E(VDW )=279.726 E(ELEC)=631.153 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=8.084 | | 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 709195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3403.617 E(kin)=7978.395 temperature=494.752 | | Etotal =-11382.012 grad(E)=36.428 E(BOND)=3096.747 E(ANGL)=2505.285 | | E(DIHE)=1821.375 E(IMPR)=185.445 E(VDW )=426.292 E(ELEC)=-19501.823 | | E(HARM)=0.000 E(CDIH)=24.891 E(NCS )=0.000 E(NOE )=59.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3417.437 E(kin)=8062.331 temperature=499.957 | | Etotal =-11479.768 grad(E)=36.027 E(BOND)=3067.409 E(ANGL)=2521.987 | | E(DIHE)=1825.577 E(IMPR)=189.400 E(VDW )=432.598 E(ELEC)=-19605.238 | | E(HARM)=0.000 E(CDIH)=20.573 E(NCS )=0.000 E(NOE )=67.925 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.341 E(kin)=46.784 temperature=2.901 | | Etotal =45.954 grad(E)=0.161 E(BOND)=69.076 E(ANGL)=28.131 | | E(DIHE)=4.241 E(IMPR)=5.552 E(VDW )=23.752 E(ELEC)=43.749 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=8.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3751.548 E(kin)=8046.366 temperature=498.967 | | Etotal =-11797.914 grad(E)=36.047 E(BOND)=3082.690 E(ANGL)=2485.250 | | E(DIHE)=1821.341 E(IMPR)=179.322 E(VDW )=508.148 E(ELEC)=-19958.983 | | E(HARM)=0.000 E(CDIH)=21.667 E(NCS )=0.000 E(NOE )=62.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=508.311 E(kin)=70.460 temperature=4.369 | | Etotal =477.281 grad(E)=0.537 E(BOND)=66.510 E(ANGL)=89.287 | | E(DIHE)=16.198 E(IMPR)=14.091 E(VDW )=273.245 E(ELEC)=620.579 | | E(HARM)=0.000 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=8.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3359.534 E(kin)=8082.548 temperature=501.210 | | Etotal =-11442.082 grad(E)=35.754 E(BOND)=3016.568 E(ANGL)=2533.547 | | E(DIHE)=1818.210 E(IMPR)=191.008 E(VDW )=433.205 E(ELEC)=-19531.449 | | E(HARM)=0.000 E(CDIH)=24.887 E(NCS )=0.000 E(NOE )=71.943 | | 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)=-3346.477 E(kin)=8059.024 temperature=499.752 | | Etotal =-11405.501 grad(E)=36.014 E(BOND)=3058.924 E(ANGL)=2530.093 | | E(DIHE)=1814.364 E(IMPR)=187.597 E(VDW )=414.813 E(ELEC)=-19494.124 | | E(HARM)=0.000 E(CDIH)=19.340 E(NCS )=0.000 E(NOE )=63.492 | | 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)=26.675 E(kin)=48.018 temperature=2.978 | | Etotal =49.143 grad(E)=0.184 E(BOND)=62.105 E(ANGL)=35.710 | | E(DIHE)=10.289 E(IMPR)=2.291 E(VDW )=11.773 E(ELEC)=51.200 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=6.859 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3732.259 E(kin)=8046.969 temperature=499.004 | | Etotal =-11779.228 grad(E)=36.045 E(BOND)=3081.558 E(ANGL)=2487.385 | | E(DIHE)=1821.009 E(IMPR)=179.716 E(VDW )=503.703 E(ELEC)=-19936.847 | | E(HARM)=0.000 E(CDIH)=21.556 E(NCS )=0.000 E(NOE )=62.691 | | 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 1050 steps ----------------------- | E(kin)+E(total)=503.539 E(kin)=69.608 temperature=4.316 | | Etotal =473.338 grad(E)=0.525 E(BOND)=66.500 E(ANGL)=88.003 | | E(DIHE)=16.035 E(IMPR)=13.873 E(VDW )=267.412 E(ELEC)=613.762 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=8.118 | | 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 711451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3450.620 E(kin)=8082.019 temperature=501.178 | | Etotal =-11532.639 grad(E)=35.989 E(BOND)=3037.137 E(ANGL)=2531.228 | | E(DIHE)=1797.686 E(IMPR)=197.697 E(VDW )=350.082 E(ELEC)=-19532.294 | | E(HARM)=0.000 E(CDIH)=15.919 E(NCS )=0.000 E(NOE )=69.906 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3365.160 E(kin)=8074.338 temperature=500.701 | | Etotal =-11439.498 grad(E)=36.057 E(BOND)=3060.522 E(ANGL)=2523.893 | | E(DIHE)=1809.468 E(IMPR)=189.894 E(VDW )=400.425 E(ELEC)=-19500.120 | | E(HARM)=0.000 E(CDIH)=20.245 E(NCS )=0.000 E(NOE )=56.173 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.080 E(kin)=48.326 temperature=2.997 | | Etotal =62.635 grad(E)=0.170 E(BOND)=50.438 E(ANGL)=28.567 | | E(DIHE)=6.935 E(IMPR)=4.650 E(VDW )=39.956 E(ELEC)=48.409 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=7.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3715.573 E(kin)=8048.213 temperature=499.081 | | Etotal =-11763.786 grad(E)=36.046 E(BOND)=3080.602 E(ANGL)=2489.045 | | E(DIHE)=1820.484 E(IMPR)=180.178 E(VDW )=499.009 E(ELEC)=-19916.996 | | E(HARM)=0.000 E(CDIH)=21.496 E(NCS )=0.000 E(NOE )=62.395 | | 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 1100 steps ----------------------- | E(kin)+E(total)=497.919 E(kin)=69.020 temperature=4.280 | | Etotal =468.028 grad(E)=0.515 E(BOND)=66.000 E(ANGL)=86.530 | | E(DIHE)=15.919 E(IMPR)=13.755 E(VDW )=262.287 E(ELEC)=606.600 | | E(HARM)=0.000 E(CDIH)=5.543 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 | ------------------------------------------------------------------------------- NBONDS: found 712180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3465.108 E(kin)=8179.411 temperature=507.217 | | Etotal =-11644.519 grad(E)=35.442 E(BOND)=2961.356 E(ANGL)=2488.751 | | E(DIHE)=1836.179 E(IMPR)=187.728 E(VDW )=333.121 E(ELEC)=-19534.903 | | E(HARM)=0.000 E(CDIH)=12.679 E(NCS )=0.000 E(NOE )=70.570 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3465.286 E(kin)=8066.926 temperature=500.242 | | Etotal =-11532.213 grad(E)=35.982 E(BOND)=3047.060 E(ANGL)=2501.076 | | E(DIHE)=1818.656 E(IMPR)=196.069 E(VDW )=388.438 E(ELEC)=-19571.915 | | E(HARM)=0.000 E(CDIH)=20.208 E(NCS )=0.000 E(NOE )=68.196 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.211 E(kin)=49.331 temperature=3.059 | | Etotal =49.497 grad(E)=0.180 E(BOND)=46.150 E(ANGL)=36.262 | | E(DIHE)=13.717 E(IMPR)=6.199 E(VDW )=47.760 E(ELEC)=56.289 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=3.154 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3704.691 E(kin)=8049.027 temperature=499.132 | | Etotal =-11753.717 grad(E)=36.043 E(BOND)=3079.144 E(ANGL)=2489.568 | | E(DIHE)=1820.405 E(IMPR)=180.869 E(VDW )=494.202 E(ELEC)=-19901.992 | | E(HARM)=0.000 E(CDIH)=21.440 E(NCS )=0.000 E(NOE )=62.647 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=489.660 E(kin)=68.388 temperature=4.241 | | Etotal =460.286 grad(E)=0.505 E(BOND)=65.620 E(ANGL)=85.001 | | E(DIHE)=15.834 E(IMPR)=13.898 E(VDW )=257.703 E(ELEC)=597.541 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=8.127 | | 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 712971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3500.056 E(kin)=8103.464 temperature=502.508 | | Etotal =-11603.520 grad(E)=35.892 E(BOND)=3019.744 E(ANGL)=2474.618 | | E(DIHE)=1801.539 E(IMPR)=189.076 E(VDW )=466.794 E(ELEC)=-19647.125 | | E(HARM)=0.000 E(CDIH)=21.869 E(NCS )=0.000 E(NOE )=69.965 | | 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)=-3493.687 E(kin)=8067.708 temperature=500.290 | | Etotal =-11561.396 grad(E)=35.921 E(BOND)=3057.598 E(ANGL)=2474.750 | | E(DIHE)=1824.178 E(IMPR)=186.352 E(VDW )=378.568 E(ELEC)=-19571.552 | | E(HARM)=0.000 E(CDIH)=21.810 E(NCS )=0.000 E(NOE )=66.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.693 E(kin)=43.475 temperature=2.696 | | Etotal =42.695 grad(E)=0.188 E(BOND)=59.578 E(ANGL)=28.750 | | E(DIHE)=12.184 E(IMPR)=4.078 E(VDW )=51.011 E(ELEC)=42.313 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=5.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3695.899 E(kin)=8049.805 temperature=499.180 | | Etotal =-11745.704 grad(E)=36.038 E(BOND)=3078.246 E(ANGL)=2488.950 | | E(DIHE)=1820.562 E(IMPR)=181.098 E(VDW )=489.384 E(ELEC)=-19888.224 | | E(HARM)=0.000 E(CDIH)=21.456 E(NCS )=0.000 E(NOE )=62.824 | | 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 1200 steps ----------------------- | E(kin)+E(total)=481.208 E(kin)=67.637 temperature=4.194 | | Etotal =452.315 grad(E)=0.496 E(BOND)=65.521 E(ANGL)=83.470 | | E(DIHE)=15.717 E(IMPR)=13.674 E(VDW )=253.547 E(ELEC)=588.738 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=8.075 | | 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 713720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3457.472 E(kin)=8114.869 temperature=503.215 | | Etotal =-11572.341 grad(E)=35.910 E(BOND)=3072.330 E(ANGL)=2453.170 | | E(DIHE)=1810.802 E(IMPR)=207.243 E(VDW )=411.948 E(ELEC)=-19597.985 | | E(HARM)=0.000 E(CDIH)=13.996 E(NCS )=0.000 E(NOE )=56.154 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3483.477 E(kin)=8056.214 temperature=499.577 | | Etotal =-11539.691 grad(E)=35.925 E(BOND)=3040.240 E(ANGL)=2486.167 | | E(DIHE)=1824.583 E(IMPR)=192.954 E(VDW )=451.846 E(ELEC)=-19623.049 | | E(HARM)=0.000 E(CDIH)=22.722 E(NCS )=0.000 E(NOE )=64.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.252 E(kin)=48.294 temperature=2.995 | | Etotal =51.323 grad(E)=0.296 E(BOND)=62.202 E(ANGL)=37.966 | | E(DIHE)=12.954 E(IMPR)=8.482 E(VDW )=21.084 E(ELEC)=40.317 | | E(HARM)=0.000 E(CDIH)=4.409 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 1250 steps ----------------------------- | E(kin)+E(total)=-3687.402 E(kin)=8050.062 temperature=499.196 | | Etotal =-11737.464 grad(E)=36.033 E(BOND)=3076.726 E(ANGL)=2488.839 | | E(DIHE)=1820.723 E(IMPR)=181.572 E(VDW )=487.882 E(ELEC)=-19877.617 | | E(HARM)=0.000 E(CDIH)=21.506 E(NCS )=0.000 E(NOE )=62.905 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=473.340 E(kin)=66.982 temperature=4.154 | | Etotal =445.129 grad(E)=0.490 E(BOND)=65.814 E(ANGL)=82.137 | | E(DIHE)=15.636 E(IMPR)=13.703 E(VDW )=248.569 E(ELEC)=579.235 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=8.096 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 713534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3542.488 E(kin)=8066.041 temperature=500.187 | | Etotal =-11608.528 grad(E)=36.079 E(BOND)=3060.874 E(ANGL)=2463.867 | | E(DIHE)=1811.320 E(IMPR)=199.148 E(VDW )=462.318 E(ELEC)=-19677.138 | | E(HARM)=0.000 E(CDIH)=19.710 E(NCS )=0.000 E(NOE )=51.372 | | 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)=-3529.833 E(kin)=8074.955 temperature=500.740 | | Etotal =-11604.788 grad(E)=35.834 E(BOND)=3033.983 E(ANGL)=2482.323 | | E(DIHE)=1811.467 E(IMPR)=200.217 E(VDW )=467.412 E(ELEC)=-19681.023 | | E(HARM)=0.000 E(CDIH)=23.014 E(NCS )=0.000 E(NOE )=57.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.164 E(kin)=51.088 temperature=3.168 | | Etotal =54.372 grad(E)=0.273 E(BOND)=44.455 E(ANGL)=37.173 | | E(DIHE)=7.488 E(IMPR)=4.570 E(VDW )=36.625 E(ELEC)=54.355 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=4.617 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-3681.342 E(kin)=8051.019 temperature=499.255 | | Etotal =-11732.361 grad(E)=36.026 E(BOND)=3075.082 E(ANGL)=2488.588 | | E(DIHE)=1820.367 E(IMPR)=182.289 E(VDW )=487.095 E(ELEC)=-19870.056 | | E(HARM)=0.000 E(CDIH)=21.564 E(NCS )=0.000 E(NOE )=62.710 | | 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 1300 steps ----------------------- | E(kin)+E(total)=465.185 E(kin)=66.614 temperature=4.131 | | Etotal =437.360 grad(E)=0.485 E(BOND)=65.639 E(ANGL)=80.881 | | E(DIHE)=15.505 E(IMPR)=13.936 E(VDW )=243.880 E(ELEC)=569.343 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=8.050 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 713493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3440.895 E(kin)=7964.667 temperature=493.901 | | Etotal =-11405.563 grad(E)=36.083 E(BOND)=3108.818 E(ANGL)=2458.841 | | E(DIHE)=1829.538 E(IMPR)=197.734 E(VDW )=359.310 E(ELEC)=-19438.048 | | E(HARM)=0.000 E(CDIH)=21.742 E(NCS )=0.000 E(NOE )=56.502 | | 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)=-3514.806 E(kin)=8046.800 temperature=498.994 | | Etotal =-11561.606 grad(E)=35.841 E(BOND)=3022.851 E(ANGL)=2471.517 | | E(DIHE)=1820.334 E(IMPR)=192.219 E(VDW )=375.359 E(ELEC)=-19528.386 | | E(HARM)=0.000 E(CDIH)=21.762 E(NCS )=0.000 E(NOE )=62.738 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.378 E(kin)=44.032 temperature=2.731 | | Etotal =62.073 grad(E)=0.232 E(BOND)=60.105 E(ANGL)=38.529 | | E(DIHE)=12.919 E(IMPR)=5.572 E(VDW )=41.073 E(ELEC)=78.827 | | E(HARM)=0.000 E(CDIH)=4.885 E(NCS )=0.000 E(NOE )=4.475 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3675.174 E(kin)=8050.863 temperature=499.246 | | Etotal =-11726.036 grad(E)=36.019 E(BOND)=3073.147 E(ANGL)=2487.956 | | E(DIHE)=1820.366 E(IMPR)=182.657 E(VDW )=482.956 E(ELEC)=-19857.401 | | E(HARM)=0.000 E(CDIH)=21.572 E(NCS )=0.000 E(NOE )=62.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=457.624 E(kin)=65.920 temperature=4.088 | | Etotal =430.560 grad(E)=0.480 E(BOND)=66.182 E(ANGL)=79.780 | | E(DIHE)=15.417 E(IMPR)=13.845 E(VDW )=240.379 E(ELEC)=562.619 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=7.946 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 713308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3413.811 E(kin)=8097.500 temperature=502.138 | | Etotal =-11511.311 grad(E)=35.893 E(BOND)=3103.870 E(ANGL)=2404.311 | | E(DIHE)=1849.723 E(IMPR)=182.999 E(VDW )=390.785 E(ELEC)=-19519.272 | | E(HARM)=0.000 E(CDIH)=12.448 E(NCS )=0.000 E(NOE )=63.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3362.271 E(kin)=8063.186 temperature=500.010 | | Etotal =-11425.458 grad(E)=36.017 E(BOND)=3034.496 E(ANGL)=2488.689 | | E(DIHE)=1837.231 E(IMPR)=194.268 E(VDW )=375.164 E(ELEC)=-19440.167 | | E(HARM)=0.000 E(CDIH)=20.718 E(NCS )=0.000 E(NOE )=64.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.882 E(kin)=58.836 temperature=3.649 | | Etotal =60.238 grad(E)=0.237 E(BOND)=41.129 E(ANGL)=38.156 | | E(DIHE)=15.211 E(IMPR)=5.678 E(VDW )=21.013 E(ELEC)=40.838 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=8.234 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-3663.999 E(kin)=8051.303 temperature=499.273 | | Etotal =-11715.301 grad(E)=36.019 E(BOND)=3071.767 E(ANGL)=2487.982 | | E(DIHE)=1820.968 E(IMPR)=183.072 E(VDW )=479.107 E(ELEC)=-19842.500 | | E(HARM)=0.000 E(CDIH)=21.541 E(NCS )=0.000 E(NOE )=62.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=453.150 E(kin)=65.720 temperature=4.075 | | Etotal =426.617 grad(E)=0.473 E(BOND)=65.844 E(ANGL)=78.674 | | E(DIHE)=15.724 E(IMPR)=13.807 E(VDW )=236.927 E(ELEC)=557.933 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=7.961 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 712853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3385.932 E(kin)=8047.871 temperature=499.060 | | Etotal =-11433.803 grad(E)=36.050 E(BOND)=3066.187 E(ANGL)=2500.679 | | E(DIHE)=1838.078 E(IMPR)=199.929 E(VDW )=380.433 E(ELEC)=-19497.349 | | E(HARM)=0.000 E(CDIH)=21.499 E(NCS )=0.000 E(NOE )=56.741 | | 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)=-3387.320 E(kin)=8059.197 temperature=499.762 | | Etotal =-11446.517 grad(E)=35.960 E(BOND)=3034.230 E(ANGL)=2488.061 | | E(DIHE)=1833.838 E(IMPR)=196.391 E(VDW )=357.899 E(ELEC)=-19441.331 | | E(HARM)=0.000 E(CDIH)=21.564 E(NCS )=0.000 E(NOE )=62.831 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.306 E(kin)=41.063 temperature=2.546 | | Etotal =46.914 grad(E)=0.150 E(BOND)=38.819 E(ANGL)=27.161 | | E(DIHE)=15.231 E(IMPR)=7.320 E(VDW )=26.033 E(ELEC)=47.597 | | E(HARM)=0.000 E(CDIH)=4.847 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3654.458 E(kin)=8051.575 temperature=499.290 | | Etotal =-11706.033 grad(E)=36.017 E(BOND)=3070.473 E(ANGL)=2487.985 | | E(DIHE)=1821.412 E(IMPR)=183.531 E(VDW )=474.927 E(ELEC)=-19828.667 | | E(HARM)=0.000 E(CDIH)=21.542 E(NCS )=0.000 E(NOE )=62.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=448.159 E(kin)=65.042 temperature=4.033 | | Etotal =422.146 grad(E)=0.466 E(BOND)=65.459 E(ANGL)=77.470 | | E(DIHE)=15.882 E(IMPR)=13.850 E(VDW )=233.904 E(ELEC)=553.165 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=8.038 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 712964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3362.403 E(kin)=8058.606 temperature=499.726 | | Etotal =-11421.009 grad(E)=35.941 E(BOND)=3035.557 E(ANGL)=2504.852 | | E(DIHE)=1842.933 E(IMPR)=194.415 E(VDW )=332.258 E(ELEC)=-19406.244 | | E(HARM)=0.000 E(CDIH)=22.213 E(NCS )=0.000 E(NOE )=53.007 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3394.480 E(kin)=8059.676 temperature=499.792 | | Etotal =-11454.157 grad(E)=35.939 E(BOND)=3023.908 E(ANGL)=2501.576 | | E(DIHE)=1840.634 E(IMPR)=195.497 E(VDW )=357.599 E(ELEC)=-19455.628 | | E(HARM)=0.000 E(CDIH)=23.008 E(NCS )=0.000 E(NOE )=59.249 | | 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)=23.826 E(kin)=53.499 temperature=3.318 | | Etotal =54.543 grad(E)=0.184 E(BOND)=41.111 E(ANGL)=38.991 | | E(DIHE)=7.824 E(IMPR)=5.807 E(VDW )=41.152 E(ELEC)=34.757 | | E(HARM)=0.000 E(CDIH)=7.238 E(NCS )=0.000 E(NOE )=5.808 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-3645.792 E(kin)=8051.845 temperature=499.307 | | Etotal =-11697.637 grad(E)=36.014 E(BOND)=3068.920 E(ANGL)=2488.438 | | E(DIHE)=1822.053 E(IMPR)=183.930 E(VDW )=471.016 E(ELEC)=-19816.232 | | E(HARM)=0.000 E(CDIH)=21.591 E(NCS )=0.000 E(NOE )=62.647 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=443.112 E(kin)=64.707 temperature=4.013 | | Etotal =417.625 grad(E)=0.459 E(BOND)=65.332 E(ANGL)=76.538 | | E(DIHE)=16.055 E(IMPR)=13.826 E(VDW )=231.057 E(ELEC)=548.011 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=7.999 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 712752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3325.256 E(kin)=8045.272 temperature=498.899 | | Etotal =-11370.528 grad(E)=36.044 E(BOND)=3070.557 E(ANGL)=2529.796 | | E(DIHE)=1827.090 E(IMPR)=165.444 E(VDW )=368.341 E(ELEC)=-19415.989 | | E(HARM)=0.000 E(CDIH)=15.160 E(NCS )=0.000 E(NOE )=69.072 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3316.053 E(kin)=8058.884 temperature=499.743 | | Etotal =-11374.937 grad(E)=36.021 E(BOND)=3033.082 E(ANGL)=2499.405 | | E(DIHE)=1833.157 E(IMPR)=188.771 E(VDW )=305.373 E(ELEC)=-19320.960 | | E(HARM)=0.000 E(CDIH)=19.103 E(NCS )=0.000 E(NOE )=67.132 | | 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)=38.364 E(kin)=44.063 temperature=2.732 | | Etotal =53.136 grad(E)=0.192 E(BOND)=38.458 E(ANGL)=45.049 | | E(DIHE)=7.981 E(IMPR)=8.422 E(VDW )=35.032 E(ELEC)=46.645 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=9.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3635.155 E(kin)=8052.072 temperature=499.321 | | Etotal =-11687.227 grad(E)=36.014 E(BOND)=3067.764 E(ANGL)=2488.792 | | E(DIHE)=1822.411 E(IMPR)=184.086 E(VDW )=465.673 E(ELEC)=-19800.255 | | E(HARM)=0.000 E(CDIH)=21.511 E(NCS )=0.000 E(NOE )=62.792 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=439.836 E(kin)=64.156 temperature=3.978 | | Etotal =414.881 grad(E)=0.453 E(BOND)=64.949 E(ANGL)=75.752 | | E(DIHE)=15.980 E(IMPR)=13.712 E(VDW )=229.263 E(ELEC)=546.220 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=8.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3385.063 E(kin)=8103.512 temperature=502.510 | | Etotal =-11488.574 grad(E)=35.750 E(BOND)=3058.211 E(ANGL)=2459.019 | | E(DIHE)=1820.101 E(IMPR)=194.261 E(VDW )=384.031 E(ELEC)=-19501.369 | | E(HARM)=0.000 E(CDIH)=25.417 E(NCS )=0.000 E(NOE )=71.755 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3337.396 E(kin)=8070.822 temperature=500.483 | | Etotal =-11408.218 grad(E)=36.080 E(BOND)=3040.764 E(ANGL)=2490.499 | | E(DIHE)=1809.582 E(IMPR)=185.397 E(VDW )=366.089 E(ELEC)=-19389.346 | | E(HARM)=0.000 E(CDIH)=22.989 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 50 steps ----------------------- | E(kin)+E(total)=38.470 E(kin)=61.231 temperature=3.797 | | Etotal =70.396 grad(E)=0.284 E(BOND)=51.511 E(ANGL)=41.436 | | E(DIHE)=10.928 E(IMPR)=13.725 E(VDW )=19.102 E(ELEC)=50.203 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=6.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3625.850 E(kin)=8052.658 temperature=499.357 | | Etotal =-11678.508 grad(E)=36.016 E(BOND)=3066.921 E(ANGL)=2488.845 | | E(DIHE)=1822.010 E(IMPR)=184.127 E(VDW )=462.561 E(ELEC)=-19787.415 | | E(HARM)=0.000 E(CDIH)=21.557 E(NCS )=0.000 E(NOE )=62.886 | | 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 1600 steps ----------------------- | E(kin)+E(total)=436.051 E(kin)=64.150 temperature=3.978 | | Etotal =411.411 grad(E)=0.449 E(BOND)=64.742 E(ANGL)=74.919 | | E(DIHE)=16.003 E(IMPR)=13.714 E(VDW )=226.342 E(ELEC)=542.423 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=8.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3431.743 E(kin)=8019.914 temperature=497.326 | | Etotal =-11451.657 grad(E)=36.124 E(BOND)=3085.811 E(ANGL)=2552.393 | | E(DIHE)=1823.017 E(IMPR)=193.537 E(VDW )=424.483 E(ELEC)=-19609.732 | | E(HARM)=0.000 E(CDIH)=18.646 E(NCS )=0.000 E(NOE )=60.189 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3394.781 E(kin)=8068.154 temperature=500.318 | | Etotal =-11462.935 grad(E)=35.995 E(BOND)=3032.238 E(ANGL)=2521.662 | | E(DIHE)=1833.143 E(IMPR)=193.773 E(VDW )=380.734 E(ELEC)=-19507.018 | | E(HARM)=0.000 E(CDIH)=22.382 E(NCS )=0.000 E(NOE )=60.152 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.068 E(kin)=38.158 temperature=2.366 | | Etotal =50.695 grad(E)=0.199 E(BOND)=37.599 E(ANGL)=24.538 | | E(DIHE)=8.158 E(IMPR)=3.732 E(VDW )=27.622 E(ELEC)=56.886 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=6.772 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3618.848 E(kin)=8053.128 temperature=499.386 | | Etotal =-11671.976 grad(E)=36.016 E(BOND)=3065.870 E(ANGL)=2489.840 | | E(DIHE)=1822.347 E(IMPR)=184.419 E(VDW )=460.081 E(ELEC)=-19778.918 | | E(HARM)=0.000 E(CDIH)=21.582 E(NCS )=0.000 E(NOE )=62.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=431.258 E(kin)=63.574 temperature=3.942 | | Etotal =406.907 grad(E)=0.444 E(BOND)=64.364 E(ANGL)=74.112 | | E(DIHE)=15.937 E(IMPR)=13.621 E(VDW )=223.379 E(ELEC)=536.391 | | E(HARM)=0.000 E(CDIH)=5.440 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 715847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3429.771 E(kin)=8049.713 temperature=499.174 | | Etotal =-11479.484 grad(E)=35.746 E(BOND)=3024.551 E(ANGL)=2553.276 | | E(DIHE)=1812.180 E(IMPR)=182.816 E(VDW )=497.027 E(ELEC)=-19636.409 | | E(HARM)=0.000 E(CDIH)=30.684 E(NCS )=0.000 E(NOE )=56.392 | | 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)=-3467.895 E(kin)=8061.714 temperature=499.919 | | Etotal =-11529.609 grad(E)=35.854 E(BOND)=3014.963 E(ANGL)=2504.753 | | E(DIHE)=1816.087 E(IMPR)=190.879 E(VDW )=450.320 E(ELEC)=-19591.926 | | E(HARM)=0.000 E(CDIH)=24.702 E(NCS )=0.000 E(NOE )=60.613 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.247 E(kin)=56.619 temperature=3.511 | | Etotal =59.031 grad(E)=0.244 E(BOND)=39.388 E(ANGL)=39.742 | | E(DIHE)=7.018 E(IMPR)=6.962 E(VDW )=50.175 E(ELEC)=33.292 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=5.680 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-3614.408 E(kin)=8053.380 temperature=499.402 | | Etotal =-11667.789 grad(E)=36.011 E(BOND)=3064.372 E(ANGL)=2490.278 | | E(DIHE)=1822.163 E(IMPR)=184.609 E(VDW )=459.794 E(ELEC)=-19773.418 | | E(HARM)=0.000 E(CDIH)=21.674 E(NCS )=0.000 E(NOE )=62.739 | | 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 1700 steps ----------------------- | E(kin)+E(total)=425.657 E(kin)=63.397 temperature=3.931 | | Etotal =401.727 grad(E)=0.440 E(BOND)=64.346 E(ANGL)=73.375 | | E(DIHE)=15.783 E(IMPR)=13.517 E(VDW )=220.243 E(ELEC)=529.419 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=7.994 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 717615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3378.209 E(kin)=8021.486 temperature=497.424 | | Etotal =-11399.695 grad(E)=35.986 E(BOND)=3026.544 E(ANGL)=2515.670 | | E(DIHE)=1820.704 E(IMPR)=195.471 E(VDW )=402.312 E(ELEC)=-19451.446 | | E(HARM)=0.000 E(CDIH)=27.262 E(NCS )=0.000 E(NOE )=63.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3402.260 E(kin)=8058.198 temperature=499.700 | | Etotal =-11460.458 grad(E)=35.891 E(BOND)=3020.135 E(ANGL)=2503.655 | | E(DIHE)=1824.353 E(IMPR)=182.120 E(VDW )=428.895 E(ELEC)=-19504.725 | | E(HARM)=0.000 E(CDIH)=24.555 E(NCS )=0.000 E(NOE )=60.553 | | 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)=23.607 E(kin)=43.708 temperature=2.710 | | Etotal =47.977 grad(E)=0.213 E(BOND)=42.926 E(ANGL)=36.153 | | E(DIHE)=8.138 E(IMPR)=4.302 E(VDW )=32.414 E(ELEC)=57.473 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=3.791 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-3608.347 E(kin)=8053.518 temperature=499.410 | | Etotal =-11661.865 grad(E)=36.007 E(BOND)=3063.108 E(ANGL)=2490.660 | | E(DIHE)=1822.226 E(IMPR)=184.538 E(VDW )=458.911 E(ELEC)=-19765.741 | | E(HARM)=0.000 E(CDIH)=21.756 E(NCS )=0.000 E(NOE )=62.676 | | 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 1750 steps ----------------------- | E(kin)+E(total)=421.037 E(kin)=62.925 temperature=3.902 | | Etotal =397.533 grad(E)=0.435 E(BOND)=64.258 E(ANGL)=72.611 | | E(DIHE)=15.620 E(IMPR)=13.348 E(VDW )=217.204 E(ELEC)=523.807 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=7.913 | | 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 718352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3402.126 E(kin)=7994.222 temperature=495.733 | | Etotal =-11396.348 grad(E)=36.303 E(BOND)=3089.096 E(ANGL)=2567.541 | | E(DIHE)=1797.744 E(IMPR)=199.940 E(VDW )=494.982 E(ELEC)=-19630.439 | | E(HARM)=0.000 E(CDIH)=27.942 E(NCS )=0.000 E(NOE )=56.846 | | 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)=-3391.131 E(kin)=8065.720 temperature=500.167 | | Etotal =-11456.851 grad(E)=35.961 E(BOND)=3035.545 E(ANGL)=2494.512 | | E(DIHE)=1808.173 E(IMPR)=195.679 E(VDW )=484.424 E(ELEC)=-19555.637 | | E(HARM)=0.000 E(CDIH)=21.673 E(NCS )=0.000 E(NOE )=58.781 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.960 E(kin)=56.144 temperature=3.482 | | Etotal =57.021 grad(E)=0.264 E(BOND)=42.082 E(ANGL)=37.801 | | E(DIHE)=11.113 E(IMPR)=3.524 E(VDW )=33.059 E(ELEC)=44.922 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=7.020 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-3602.313 E(kin)=8053.857 temperature=499.431 | | Etotal =-11656.170 grad(E)=36.006 E(BOND)=3062.343 E(ANGL)=2490.767 | | E(DIHE)=1821.835 E(IMPR)=184.848 E(VDW )=459.620 E(ELEC)=-19759.905 | | E(HARM)=0.000 E(CDIH)=21.754 E(NCS )=0.000 E(NOE )=62.568 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=416.699 E(kin)=62.779 temperature=3.893 | | Etotal =393.533 grad(E)=0.432 E(BOND)=63.907 E(ANGL)=71.875 | | E(DIHE)=15.684 E(IMPR)=13.301 E(VDW )=214.278 E(ELEC)=517.688 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=7.916 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 718681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3372.098 E(kin)=8049.259 temperature=499.146 | | Etotal =-11421.357 grad(E)=36.056 E(BOND)=3050.332 E(ANGL)=2464.682 | | E(DIHE)=1834.613 E(IMPR)=199.559 E(VDW )=390.788 E(ELEC)=-19448.030 | | E(HARM)=0.000 E(CDIH)=19.795 E(NCS )=0.000 E(NOE )=66.904 | | 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)=-3415.488 E(kin)=8060.428 temperature=499.839 | | Etotal =-11475.916 grad(E)=35.838 E(BOND)=3016.893 E(ANGL)=2506.125 | | E(DIHE)=1825.064 E(IMPR)=204.945 E(VDW )=440.157 E(ELEC)=-19546.515 | | E(HARM)=0.000 E(CDIH)=18.824 E(NCS )=0.000 E(NOE )=58.591 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.907 E(kin)=47.882 temperature=2.969 | | Etotal =55.785 grad(E)=0.272 E(BOND)=46.338 E(ANGL)=53.698 | | E(DIHE)=16.256 E(IMPR)=6.648 E(VDW )=32.062 E(ELEC)=70.515 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=5.834 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-3597.264 E(kin)=8054.034 temperature=499.442 | | Etotal =-11651.298 grad(E)=36.002 E(BOND)=3061.114 E(ANGL)=2491.182 | | E(DIHE)=1821.923 E(IMPR)=185.391 E(VDW )=459.094 E(ELEC)=-19754.137 | | E(HARM)=0.000 E(CDIH)=21.674 E(NCS )=0.000 E(NOE )=62.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=412.174 E(kin)=62.432 temperature=3.872 | | Etotal =389.386 grad(E)=0.429 E(BOND)=63.923 E(ANGL)=71.488 | | E(DIHE)=15.708 E(IMPR)=13.563 E(VDW )=211.452 E(ELEC)=511.947 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=7.893 | | 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 718279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3450.193 E(kin)=8026.705 temperature=497.748 | | Etotal =-11476.897 grad(E)=35.703 E(BOND)=2961.639 E(ANGL)=2464.240 | | E(DIHE)=1837.156 E(IMPR)=189.438 E(VDW )=460.103 E(ELEC)=-19476.345 | | E(HARM)=0.000 E(CDIH)=18.229 E(NCS )=0.000 E(NOE )=68.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3430.284 E(kin)=8071.262 temperature=500.511 | | Etotal =-11501.546 grad(E)=35.762 E(BOND)=2991.200 E(ANGL)=2470.031 | | E(DIHE)=1830.776 E(IMPR)=185.618 E(VDW )=389.947 E(ELEC)=-19448.802 | | E(HARM)=0.000 E(CDIH)=23.615 E(NCS )=0.000 E(NOE )=56.068 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.584 E(kin)=45.214 temperature=2.804 | | Etotal =51.623 grad(E)=0.238 E(BOND)=40.230 E(ANGL)=41.293 | | E(DIHE)=6.164 E(IMPR)=4.079 E(VDW )=30.279 E(ELEC)=34.380 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=7.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3592.870 E(kin)=8054.488 temperature=499.470 | | Etotal =-11647.357 grad(E)=35.995 E(BOND)=3059.275 E(ANGL)=2490.626 | | E(DIHE)=1822.156 E(IMPR)=185.397 E(VDW )=457.274 E(ELEC)=-19746.102 | | E(HARM)=0.000 E(CDIH)=21.725 E(NCS )=0.000 E(NOE )=62.292 | | 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 1900 steps ----------------------- | E(kin)+E(total)=407.632 E(kin)=62.102 temperature=3.851 | | Etotal =385.066 grad(E)=0.427 E(BOND)=64.393 E(ANGL)=70.939 | | E(DIHE)=15.597 E(IMPR)=13.400 E(VDW )=209.002 E(ELEC)=507.555 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=7.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3428.659 E(kin)=7998.851 temperature=496.020 | | Etotal =-11427.510 grad(E)=35.848 E(BOND)=2936.841 E(ANGL)=2512.524 | | E(DIHE)=1841.468 E(IMPR)=191.074 E(VDW )=453.760 E(ELEC)=-19442.831 | | E(HARM)=0.000 E(CDIH)=17.654 E(NCS )=0.000 E(NOE )=61.999 | | 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)=-3440.747 E(kin)=8060.607 temperature=499.850 | | Etotal =-11501.354 grad(E)=35.741 E(BOND)=2997.924 E(ANGL)=2482.242 | | E(DIHE)=1826.721 E(IMPR)=185.630 E(VDW )=511.353 E(ELEC)=-19589.265 | | E(HARM)=0.000 E(CDIH)=18.365 E(NCS )=0.000 E(NOE )=65.676 | | 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)=17.207 E(kin)=34.992 temperature=2.170 | | Etotal =37.485 grad(E)=0.158 E(BOND)=52.602 E(ANGL)=36.961 | | E(DIHE)=10.052 E(IMPR)=5.829 E(VDW )=43.254 E(ELEC)=71.170 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=7.566 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3588.969 E(kin)=8054.645 temperature=499.480 | | Etotal =-11643.614 grad(E)=35.989 E(BOND)=3057.701 E(ANGL)=2490.411 | | E(DIHE)=1822.273 E(IMPR)=185.403 E(VDW )=458.661 E(ELEC)=-19742.081 | | E(HARM)=0.000 E(CDIH)=21.639 E(NCS )=0.000 E(NOE )=62.379 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=403.100 E(kin)=61.563 temperature=3.818 | | Etotal =380.844 grad(E)=0.424 E(BOND)=64.846 E(ANGL)=70.286 | | E(DIHE)=15.497 E(IMPR)=13.260 E(VDW )=206.599 E(ELEC)=501.748 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=7.967 | | 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 714912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3360.401 E(kin)=8033.163 temperature=498.148 | | Etotal =-11393.565 grad(E)=36.198 E(BOND)=2982.468 E(ANGL)=2489.050 | | E(DIHE)=1818.111 E(IMPR)=190.599 E(VDW )=349.661 E(ELEC)=-19283.530 | | E(HARM)=0.000 E(CDIH)=16.564 E(NCS )=0.000 E(NOE )=43.513 | | 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)=-3355.554 E(kin)=8057.000 temperature=499.626 | | Etotal =-11412.554 grad(E)=35.837 E(BOND)=3017.978 E(ANGL)=2445.967 | | E(DIHE)=1830.316 E(IMPR)=194.261 E(VDW )=458.443 E(ELEC)=-19442.922 | | E(HARM)=0.000 E(CDIH)=22.490 E(NCS )=0.000 E(NOE )=60.914 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.764 E(kin)=61.327 temperature=3.803 | | Etotal =62.134 grad(E)=0.324 E(BOND)=48.783 E(ANGL)=39.103 | | E(DIHE)=6.808 E(IMPR)=3.392 E(VDW )=85.711 E(ELEC)=105.370 | | E(HARM)=0.000 E(CDIH)=5.257 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3583.134 E(kin)=8054.704 temperature=499.484 | | Etotal =-11637.837 grad(E)=35.985 E(BOND)=3056.708 E(ANGL)=2489.300 | | E(DIHE)=1822.474 E(IMPR)=185.624 E(VDW )=458.656 E(ELEC)=-19734.602 | | E(HARM)=0.000 E(CDIH)=21.661 E(NCS )=0.000 E(NOE )=62.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=399.727 E(kin)=61.559 temperature=3.817 | | Etotal =377.908 grad(E)=0.422 E(BOND)=64.791 E(ANGL)=70.021 | | E(DIHE)=15.391 E(IMPR)=13.177 E(VDW )=204.449 E(ELEC)=497.912 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=7.939 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5410 SELRPN: 0 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/ps] : -0.01287 -0.03367 0.02166 ang. mom. [amu A/ps] : 197029.23952 203801.59716 -11223.12836 kin. ener. [Kcal/mol] : 0.57161 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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 14498 exclusions, 5050 interactions(1-4) and 9448 GB exclusions NBONDS: found 712348 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)=-424.642 E(kin)=8092.047 temperature=501.800 | | Etotal =-8516.688 grad(E)=46.893 E(BOND)=4511.467 E(ANGL)=2548.614 | | E(DIHE)=3030.185 E(IMPR)=266.838 E(VDW )=349.661 E(ELEC)=-19283.530 | | E(HARM)=0.000 E(CDIH)=16.564 E(NCS )=0.000 E(NOE )=43.513 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 712700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2053.389 E(kin)=8195.553 temperature=508.218 | | Etotal =-10248.942 grad(E)=39.780 E(BOND)=3039.997 E(ANGL)=2433.952 | | E(DIHE)=2930.054 E(IMPR)=228.299 E(VDW )=344.032 E(ELEC)=-19339.118 | | E(HARM)=0.000 E(CDIH)=18.211 E(NCS )=0.000 E(NOE )=95.631 | | 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)=-1617.767 E(kin)=8254.373 temperature=511.866 | | Etotal =-9872.139 grad(E)=40.625 E(BOND)=3267.604 E(ANGL)=2479.176 | | E(DIHE)=2962.246 E(IMPR)=245.654 E(VDW )=375.059 E(ELEC)=-19295.073 | | E(HARM)=0.000 E(CDIH)=27.333 E(NCS )=0.000 E(NOE )=65.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=373.896 E(kin)=276.116 temperature=17.122 | | Etotal =288.140 grad(E)=1.539 E(BOND)=189.395 E(ANGL)=82.172 | | E(DIHE)=34.665 E(IMPR)=11.523 E(VDW )=35.574 E(ELEC)=55.112 | | E(HARM)=0.000 E(CDIH)=8.364 E(NCS )=0.000 E(NOE )=14.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2156.226 E(kin)=8070.385 temperature=500.456 | | Etotal =-10226.611 grad(E)=39.388 E(BOND)=3074.391 E(ANGL)=2370.960 | | E(DIHE)=2902.751 E(IMPR)=217.702 E(VDW )=494.450 E(ELEC)=-19366.385 | | E(HARM)=0.000 E(CDIH)=19.977 E(NCS )=0.000 E(NOE )=59.543 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2145.924 E(kin)=8072.847 temperature=500.609 | | Etotal =-10218.771 grad(E)=39.855 E(BOND)=3148.521 E(ANGL)=2408.239 | | E(DIHE)=2898.279 E(IMPR)=225.306 E(VDW )=451.315 E(ELEC)=-19441.568 | | E(HARM)=0.000 E(CDIH)=20.327 E(NCS )=0.000 E(NOE )=70.810 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.562 E(kin)=79.824 temperature=4.950 | | Etotal =83.363 grad(E)=0.569 E(BOND)=62.188 E(ANGL)=67.618 | | E(DIHE)=12.363 E(IMPR)=8.528 E(VDW )=27.968 E(ELEC)=43.341 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=12.160 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1881.846 E(kin)=8163.610 temperature=506.237 | | Etotal =-10045.455 grad(E)=40.240 E(BOND)=3208.062 E(ANGL)=2443.708 | | E(DIHE)=2930.262 E(IMPR)=235.480 E(VDW )=413.187 E(ELEC)=-19368.320 | | E(HARM)=0.000 E(CDIH)=23.830 E(NCS )=0.000 E(NOE )=68.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=374.304 E(kin)=222.584 temperature=13.803 | | Etotal =273.908 grad(E)=1.222 E(BOND)=153.017 E(ANGL)=83.188 | | E(DIHE)=41.233 E(IMPR)=14.362 E(VDW )=49.776 E(ELEC)=88.448 | | E(HARM)=0.000 E(CDIH)=7.734 E(NCS )=0.000 E(NOE )=13.495 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 713787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2124.926 E(kin)=8089.075 temperature=501.615 | | Etotal =-10214.000 grad(E)=39.090 E(BOND)=3047.578 E(ANGL)=2476.624 | | E(DIHE)=2878.917 E(IMPR)=223.024 E(VDW )=392.174 E(ELEC)=-19322.119 | | E(HARM)=0.000 E(CDIH)=24.060 E(NCS )=0.000 E(NOE )=65.742 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2097.175 E(kin)=8058.569 temperature=499.724 | | Etotal =-10155.744 grad(E)=39.767 E(BOND)=3119.951 E(ANGL)=2402.903 | | E(DIHE)=2880.189 E(IMPR)=231.973 E(VDW )=419.206 E(ELEC)=-19296.515 | | E(HARM)=0.000 E(CDIH)=24.028 E(NCS )=0.000 E(NOE )=62.519 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.469 E(kin)=84.074 temperature=5.214 | | Etotal =84.233 grad(E)=0.478 E(BOND)=63.809 E(ANGL)=66.440 | | E(DIHE)=13.387 E(IMPR)=10.228 E(VDW )=50.668 E(ELEC)=77.616 | | E(HARM)=0.000 E(CDIH)=6.117 E(NCS )=0.000 E(NOE )=12.672 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1953.622 E(kin)=8128.596 temperature=504.066 | | Etotal =-10082.218 grad(E)=40.083 E(BOND)=3178.692 E(ANGL)=2430.106 | | E(DIHE)=2913.571 E(IMPR)=234.311 E(VDW )=415.194 E(ELEC)=-19344.385 | | E(HARM)=0.000 E(CDIH)=23.896 E(NCS )=0.000 E(NOE )=66.397 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=322.453 E(kin)=194.518 temperature=12.062 | | Etotal =234.702 grad(E)=1.059 E(BOND)=136.718 E(ANGL)=80.342 | | E(DIHE)=41.837 E(IMPR)=13.233 E(VDW )=50.155 E(ELEC)=91.484 | | E(HARM)=0.000 E(CDIH)=7.236 E(NCS )=0.000 E(NOE )=13.508 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 713116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2065.384 E(kin)=8019.338 temperature=497.291 | | Etotal =-10084.721 grad(E)=39.773 E(BOND)=3211.755 E(ANGL)=2413.990 | | E(DIHE)=2898.909 E(IMPR)=240.851 E(VDW )=431.248 E(ELEC)=-19402.458 | | E(HARM)=0.000 E(CDIH)=36.721 E(NCS )=0.000 E(NOE )=84.262 | | 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)=-2090.114 E(kin)=8056.331 temperature=499.585 | | Etotal =-10146.445 grad(E)=39.649 E(BOND)=3105.696 E(ANGL)=2417.792 | | E(DIHE)=2891.568 E(IMPR)=239.055 E(VDW )=392.467 E(ELEC)=-19290.289 | | E(HARM)=0.000 E(CDIH)=21.945 E(NCS )=0.000 E(NOE )=75.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.788 E(kin)=81.501 temperature=5.054 | | Etotal =84.932 grad(E)=0.511 E(BOND)=77.484 E(ANGL)=70.090 | | E(DIHE)=14.246 E(IMPR)=7.918 E(VDW )=39.562 E(ELEC)=56.414 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=7.554 | | 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)=-1987.745 E(kin)=8110.530 temperature=502.946 | | Etotal =-10098.275 grad(E)=39.974 E(BOND)=3160.443 E(ANGL)=2427.028 | | E(DIHE)=2908.071 E(IMPR)=235.497 E(VDW )=409.512 E(ELEC)=-19330.861 | | E(HARM)=0.000 E(CDIH)=23.408 E(NCS )=0.000 E(NOE )=68.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=285.647 E(kin)=176.119 temperature=10.921 | | Etotal =209.501 grad(E)=0.971 E(BOND)=128.526 E(ANGL)=78.088 | | E(DIHE)=38.135 E(IMPR)=12.297 E(VDW )=48.732 E(ELEC)=87.300 | | E(HARM)=0.000 E(CDIH)=6.915 E(NCS )=0.000 E(NOE )=12.885 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/ps] : -0.04108 -0.05681 -0.03909 ang. mom. [amu A/ps] : 3961.12590 66215.71107 24144.94645 kin. ener. [Kcal/mol] : 2.08277 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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)=-2208.399 E(kin)=7787.714 temperature=482.927 | | Etotal =-9996.113 grad(E)=39.034 E(BOND)=3138.251 E(ANGL)=2479.762 | | E(DIHE)=2898.909 E(IMPR)=337.191 E(VDW )=431.248 E(ELEC)=-19402.458 | | E(HARM)=0.000 E(CDIH)=36.721 E(NCS )=0.000 E(NOE )=84.262 | | 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 712875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2990.720 E(kin)=7712.418 temperature=478.258 | | Etotal =-10703.138 grad(E)=35.824 E(BOND)=2707.771 E(ANGL)=2203.672 | | E(DIHE)=2882.335 E(IMPR)=273.831 E(VDW )=425.319 E(ELEC)=-19292.866 | | E(HARM)=0.000 E(CDIH)=21.222 E(NCS )=0.000 E(NOE )=75.578 | | 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)=-2821.981 E(kin)=7749.388 temperature=480.551 | | Etotal =-10571.369 grad(E)=36.499 E(BOND)=2742.061 E(ANGL)=2251.961 | | E(DIHE)=2883.924 E(IMPR)=284.341 E(VDW )=458.736 E(ELEC)=-19282.085 | | E(HARM)=0.000 E(CDIH)=19.692 E(NCS )=0.000 E(NOE )=70.000 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.867 E(kin)=142.055 temperature=8.809 | | Etotal =94.109 grad(E)=0.443 E(BOND)=71.942 E(ANGL)=65.536 | | E(DIHE)=6.887 E(IMPR)=18.619 E(VDW )=24.981 E(ELEC)=49.328 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=5.753 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 711817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2845.199 E(kin)=7669.150 temperature=475.575 | | Etotal =-10514.349 grad(E)=36.537 E(BOND)=2713.380 E(ANGL)=2265.403 | | E(DIHE)=2877.199 E(IMPR)=259.165 E(VDW )=381.498 E(ELEC)=-19095.862 | | E(HARM)=0.000 E(CDIH)=18.476 E(NCS )=0.000 E(NOE )=66.392 | | 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)=-2900.454 E(kin)=7642.699 temperature=473.935 | | Etotal =-10543.153 grad(E)=36.343 E(BOND)=2719.416 E(ANGL)=2231.625 | | E(DIHE)=2884.301 E(IMPR)=269.957 E(VDW )=412.337 E(ELEC)=-19149.517 | | E(HARM)=0.000 E(CDIH)=20.610 E(NCS )=0.000 E(NOE )=68.118 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.549 E(kin)=57.653 temperature=3.575 | | Etotal =80.458 grad(E)=0.269 E(BOND)=64.815 E(ANGL)=24.400 | | E(DIHE)=11.888 E(IMPR)=9.338 E(VDW )=19.510 E(ELEC)=61.690 | | E(HARM)=0.000 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=6.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2861.218 E(kin)=7696.044 temperature=477.243 | | Etotal =-10557.261 grad(E)=36.421 E(BOND)=2730.739 E(ANGL)=2241.793 | | E(DIHE)=2884.112 E(IMPR)=277.149 E(VDW )=435.537 E(ELEC)=-19215.801 | | E(HARM)=0.000 E(CDIH)=20.151 E(NCS )=0.000 E(NOE )=69.059 | | 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 100 steps ----------------------- | E(kin)+E(total)=137.997 E(kin)=120.820 temperature=7.492 | | Etotal =88.679 grad(E)=0.375 E(BOND)=69.401 E(ANGL)=50.483 | | E(DIHE)=9.717 E(IMPR)=16.391 E(VDW )=32.258 E(ELEC)=86.678 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=6.045 | | 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 710142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2892.033 E(kin)=7654.404 temperature=474.661 | | Etotal =-10546.437 grad(E)=36.211 E(BOND)=2662.393 E(ANGL)=2213.556 | | E(DIHE)=2880.439 E(IMPR)=279.014 E(VDW )=307.581 E(ELEC)=-18974.444 | | E(HARM)=0.000 E(CDIH)=22.648 E(NCS )=0.000 E(NOE )=62.376 | | 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)=-2920.829 E(kin)=7665.733 temperature=475.363 | | Etotal =-10586.562 grad(E)=36.196 E(BOND)=2699.185 E(ANGL)=2260.986 | | E(DIHE)=2886.684 E(IMPR)=266.798 E(VDW )=356.980 E(ELEC)=-19149.601 | | E(HARM)=0.000 E(CDIH)=22.636 E(NCS )=0.000 E(NOE )=69.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.325 E(kin)=46.701 temperature=2.896 | | Etotal =45.300 grad(E)=0.217 E(BOND)=50.255 E(ANGL)=30.990 | | E(DIHE)=12.151 E(IMPR)=8.734 E(VDW )=33.268 E(ELEC)=67.889 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=7.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2881.088 E(kin)=7685.940 temperature=476.616 | | Etotal =-10567.028 grad(E)=36.346 E(BOND)=2720.221 E(ANGL)=2248.190 | | E(DIHE)=2884.970 E(IMPR)=273.699 E(VDW )=409.351 E(ELEC)=-19193.735 | | E(HARM)=0.000 E(CDIH)=20.980 E(NCS )=0.000 E(NOE )=69.296 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.192 E(kin)=103.261 temperature=6.403 | | Etotal =78.214 grad(E)=0.347 E(BOND)=65.377 E(ANGL)=45.837 | | E(DIHE)=10.659 E(IMPR)=15.111 E(VDW )=49.336 E(ELEC)=86.711 | | E(HARM)=0.000 E(CDIH)=4.680 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 | ------------------------------------------------------------------------------- NBONDS: found 707064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2741.766 E(kin)=7606.159 temperature=471.669 | | Etotal =-10347.924 grad(E)=36.432 E(BOND)=2731.372 E(ANGL)=2311.274 | | E(DIHE)=2892.305 E(IMPR)=289.993 E(VDW )=273.097 E(ELEC)=-18938.917 | | E(HARM)=0.000 E(CDIH)=21.713 E(NCS )=0.000 E(NOE )=71.239 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2810.745 E(kin)=7639.902 temperature=473.761 | | Etotal =-10450.647 grad(E)=36.244 E(BOND)=2710.202 E(ANGL)=2285.945 | | E(DIHE)=2891.785 E(IMPR)=270.231 E(VDW )=289.605 E(ELEC)=-18988.933 | | E(HARM)=0.000 E(CDIH)=20.875 E(NCS )=0.000 E(NOE )=69.643 | | 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)=40.806 E(kin)=53.873 temperature=3.341 | | Etotal =61.158 grad(E)=0.195 E(BOND)=48.762 E(ANGL)=26.564 | | E(DIHE)=12.805 E(IMPR)=10.188 E(VDW )=19.932 E(ELEC)=38.027 | | E(HARM)=0.000 E(CDIH)=5.897 E(NCS )=0.000 E(NOE )=10.969 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2863.502 E(kin)=7674.431 temperature=475.903 | | Etotal =-10537.933 grad(E)=36.320 E(BOND)=2717.716 E(ANGL)=2257.629 | | E(DIHE)=2886.673 E(IMPR)=272.832 E(VDW )=379.415 E(ELEC)=-19142.534 | | E(HARM)=0.000 E(CDIH)=20.953 E(NCS )=0.000 E(NOE )=69.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.910 E(kin)=95.499 temperature=5.922 | | Etotal =89.793 grad(E)=0.319 E(BOND)=61.797 E(ANGL)=44.938 | | E(DIHE)=11.616 E(IMPR)=14.123 E(VDW )=67.922 E(ELEC)=117.750 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=7.923 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/ps] : 0.02933 0.03842 0.00175 ang. mom. [amu A/ps] : 140789.02647 -18592.97830 109551.32537 kin. ener. [Kcal/mol] : 0.75624 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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)=-2965.901 E(kin)=7260.168 temperature=450.214 | | Etotal =-10226.069 grad(E)=35.945 E(BOND)=2675.261 E(ANGL)=2373.244 | | E(DIHE)=2892.305 E(IMPR)=405.990 E(VDW )=273.097 E(ELEC)=-18938.917 | | E(HARM)=0.000 E(CDIH)=21.713 E(NCS )=0.000 E(NOE )=71.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3494.886 E(kin)=7264.823 temperature=450.502 | | Etotal =-10759.709 grad(E)=34.591 E(BOND)=2477.045 E(ANGL)=2129.843 | | E(DIHE)=2906.765 E(IMPR)=303.893 E(VDW )=223.508 E(ELEC)=-18874.096 | | E(HARM)=0.000 E(CDIH)=20.782 E(NCS )=0.000 E(NOE )=52.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3386.214 E(kin)=7320.652 temperature=453.964 | | Etotal =-10706.866 grad(E)=34.677 E(BOND)=2539.943 E(ANGL)=2173.952 | | E(DIHE)=2891.656 E(IMPR)=317.289 E(VDW )=207.409 E(ELEC)=-18924.026 | | E(HARM)=0.000 E(CDIH)=19.462 E(NCS )=0.000 E(NOE )=67.450 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.024 E(kin)=89.256 temperature=5.535 | | Etotal =120.648 grad(E)=0.496 E(BOND)=49.166 E(ANGL)=60.014 | | E(DIHE)=7.466 E(IMPR)=24.066 E(VDW )=48.227 E(ELEC)=42.926 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=9.532 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 703529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3582.183 E(kin)=7307.978 temperature=453.178 | | Etotal =-10890.161 grad(E)=34.380 E(BOND)=2466.609 E(ANGL)=2110.344 | | E(DIHE)=2863.334 E(IMPR)=282.310 E(VDW )=387.969 E(ELEC)=-19100.888 | | E(HARM)=0.000 E(CDIH)=17.041 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3529.798 E(kin)=7268.428 temperature=450.726 | | Etotal =-10798.226 grad(E)=34.484 E(BOND)=2519.489 E(ANGL)=2153.352 | | E(DIHE)=2882.615 E(IMPR)=288.472 E(VDW )=309.749 E(ELEC)=-19037.661 | | E(HARM)=0.000 E(CDIH)=16.744 E(NCS )=0.000 E(NOE )=69.013 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.243 E(kin)=55.021 temperature=3.412 | | Etotal =69.136 grad(E)=0.335 E(BOND)=48.543 E(ANGL)=36.822 | | E(DIHE)=8.493 E(IMPR)=6.851 E(VDW )=41.365 E(ELEC)=75.327 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=9.623 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3458.006 E(kin)=7294.540 temperature=452.345 | | Etotal =-10752.546 grad(E)=34.580 E(BOND)=2529.716 E(ANGL)=2163.652 | | E(DIHE)=2887.136 E(IMPR)=302.881 E(VDW )=258.579 E(ELEC)=-18980.843 | | E(HARM)=0.000 E(CDIH)=18.103 E(NCS )=0.000 E(NOE )=68.231 | | 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 100 steps ----------------------- | E(kin)+E(total)=140.520 E(kin)=78.605 temperature=4.874 | | Etotal =108.418 grad(E)=0.434 E(BOND)=49.915 E(ANGL)=50.841 | | E(DIHE)=9.185 E(IMPR)=22.818 E(VDW )=68.095 E(ELEC)=83.586 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=9.609 | | 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 702966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3648.053 E(kin)=7256.172 temperature=449.966 | | Etotal =-10904.225 grad(E)=34.365 E(BOND)=2486.143 E(ANGL)=2118.256 | | E(DIHE)=2881.745 E(IMPR)=272.028 E(VDW )=368.254 E(ELEC)=-19116.074 | | E(HARM)=0.000 E(CDIH)=19.105 E(NCS )=0.000 E(NOE )=66.318 | | 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)=-3650.788 E(kin)=7263.374 temperature=450.412 | | Etotal =-10914.162 grad(E)=34.312 E(BOND)=2510.049 E(ANGL)=2113.253 | | E(DIHE)=2865.208 E(IMPR)=271.437 E(VDW )=306.714 E(ELEC)=-19068.537 | | E(HARM)=0.000 E(CDIH)=18.904 E(NCS )=0.000 E(NOE )=68.810 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.881 E(kin)=37.761 temperature=2.342 | | Etotal =41.411 grad(E)=0.183 E(BOND)=39.563 E(ANGL)=22.429 | | E(DIHE)=8.860 E(IMPR)=6.222 E(VDW )=47.059 E(ELEC)=35.089 | | E(HARM)=0.000 E(CDIH)=3.780 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 150 steps ----------------------------- | E(kin)+E(total)=-3522.267 E(kin)=7284.151 temperature=451.701 | | Etotal =-10806.418 grad(E)=34.491 E(BOND)=2523.161 E(ANGL)=2146.852 | | E(DIHE)=2879.826 E(IMPR)=292.400 E(VDW )=274.624 E(ELEC)=-19010.075 | | E(HARM)=0.000 E(CDIH)=18.370 E(NCS )=0.000 E(NOE )=68.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.378 E(kin)=69.357 temperature=4.301 | | Etotal =119.216 grad(E)=0.391 E(BOND)=47.631 E(ANGL)=49.552 | | E(DIHE)=13.757 E(IMPR)=24.077 E(VDW )=65.911 E(ELEC)=82.323 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=8.765 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 702104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3699.193 E(kin)=7222.931 temperature=447.904 | | Etotal =-10922.125 grad(E)=34.462 E(BOND)=2515.346 E(ANGL)=2099.629 | | E(DIHE)=2895.893 E(IMPR)=280.924 E(VDW )=413.497 E(ELEC)=-19206.131 | | E(HARM)=0.000 E(CDIH)=14.945 E(NCS )=0.000 E(NOE )=63.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3688.844 E(kin)=7263.402 temperature=450.414 | | Etotal =-10952.246 grad(E)=34.269 E(BOND)=2508.919 E(ANGL)=2099.542 | | E(DIHE)=2881.205 E(IMPR)=285.284 E(VDW )=405.249 E(ELEC)=-19220.610 | | E(HARM)=0.000 E(CDIH)=19.874 E(NCS )=0.000 E(NOE )=68.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.841 E(kin)=39.991 temperature=2.480 | | Etotal =38.478 grad(E)=0.188 E(BOND)=45.100 E(ANGL)=32.621 | | E(DIHE)=9.159 E(IMPR)=12.747 E(VDW )=31.031 E(ELEC)=39.035 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=3.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3563.911 E(kin)=7278.964 temperature=451.379 | | Etotal =-10842.875 grad(E)=34.436 E(BOND)=2519.600 E(ANGL)=2135.025 | | E(DIHE)=2880.171 E(IMPR)=290.621 E(VDW )=307.280 E(ELEC)=-19062.709 | | E(HARM)=0.000 E(CDIH)=18.746 E(NCS )=0.000 E(NOE )=68.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.847 E(kin)=63.940 temperature=3.965 | | Etotal =122.543 grad(E)=0.364 E(BOND)=47.413 E(ANGL)=50.272 | | E(DIHE)=12.778 E(IMPR)=22.020 E(VDW )=81.843 E(ELEC)=117.366 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=7.798 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/ps] : -0.03722 -0.00348 0.01525 ang. mom. [amu A/ps] : 83437.10983 7032.01741-212267.56232 kin. ener. [Kcal/mol] : 0.52689 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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)=-4006.219 E(kin)=6792.476 temperature=421.211 | | Etotal =-10798.695 grad(E)=34.054 E(BOND)=2464.009 E(ANGL)=2162.026 | | E(DIHE)=2895.893 E(IMPR)=393.293 E(VDW )=413.497 E(ELEC)=-19206.131 | | E(HARM)=0.000 E(CDIH)=14.945 E(NCS )=0.000 E(NOE )=63.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4256.117 E(kin)=6903.794 temperature=428.114 | | Etotal =-11159.911 grad(E)=33.177 E(BOND)=2356.672 E(ANGL)=1969.015 | | E(DIHE)=2881.510 E(IMPR)=311.426 E(VDW )=389.167 E(ELEC)=-19151.514 | | E(HARM)=0.000 E(CDIH)=19.246 E(NCS )=0.000 E(NOE )=64.567 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4132.462 E(kin)=6885.632 temperature=426.988 | | Etotal =-11018.094 grad(E)=33.409 E(BOND)=2391.577 E(ANGL)=2031.679 | | E(DIHE)=2885.934 E(IMPR)=330.294 E(VDW )=438.230 E(ELEC)=-19180.415 | | E(HARM)=0.000 E(CDIH)=19.498 E(NCS )=0.000 E(NOE )=65.109 | | 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 50 steps ----------------------- | E(kin)+E(total)=64.860 E(kin)=43.755 temperature=2.713 | | Etotal =75.740 grad(E)=0.258 E(BOND)=36.764 E(ANGL)=49.311 | | E(DIHE)=6.997 E(IMPR)=24.680 E(VDW )=30.388 E(ELEC)=29.793 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=6.191 | | 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 702356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4395.229 E(kin)=6866.738 temperature=425.816 | | Etotal =-11261.967 grad(E)=32.698 E(BOND)=2280.883 E(ANGL)=1971.742 | | E(DIHE)=2865.703 E(IMPR)=292.993 E(VDW )=425.101 E(ELEC)=-19179.933 | | E(HARM)=0.000 E(CDIH)=14.586 E(NCS )=0.000 E(NOE )=66.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4354.703 E(kin)=6868.405 temperature=425.920 | | Etotal =-11223.108 grad(E)=33.133 E(BOND)=2355.588 E(ANGL)=1975.408 | | E(DIHE)=2868.048 E(IMPR)=292.325 E(VDW )=365.450 E(ELEC)=-19163.221 | | E(HARM)=0.000 E(CDIH)=19.098 E(NCS )=0.000 E(NOE )=64.196 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.641 E(kin)=48.521 temperature=3.009 | | Etotal =54.203 grad(E)=0.370 E(BOND)=45.047 E(ANGL)=29.497 | | E(DIHE)=12.501 E(IMPR)=12.010 E(VDW )=31.889 E(ELEC)=35.387 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=6.772 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4243.582 E(kin)=6877.018 temperature=426.454 | | Etotal =-11120.601 grad(E)=33.271 E(BOND)=2373.583 E(ANGL)=2003.544 | | E(DIHE)=2876.991 E(IMPR)=311.310 E(VDW )=401.840 E(ELEC)=-19171.818 | | E(HARM)=0.000 E(CDIH)=19.298 E(NCS )=0.000 E(NOE )=64.652 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.279 E(kin)=46.996 temperature=2.914 | | Etotal =121.840 grad(E)=0.348 E(BOND)=44.880 E(ANGL)=49.421 | | E(DIHE)=13.513 E(IMPR)=27.149 E(VDW )=47.900 E(ELEC)=33.821 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=6.504 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 703080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4460.980 E(kin)=6901.418 temperature=427.967 | | Etotal =-11362.398 grad(E)=32.676 E(BOND)=2251.232 E(ANGL)=1955.080 | | E(DIHE)=2877.703 E(IMPR)=312.536 E(VDW )=316.706 E(ELEC)=-19148.343 | | E(HARM)=0.000 E(CDIH)=19.488 E(NCS )=0.000 E(NOE )=53.199 | | 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)=-4411.483 E(kin)=6863.202 temperature=425.597 | | Etotal =-11274.685 grad(E)=33.052 E(BOND)=2355.464 E(ANGL)=1984.194 | | E(DIHE)=2870.443 E(IMPR)=303.089 E(VDW )=378.457 E(ELEC)=-19247.036 | | E(HARM)=0.000 E(CDIH)=17.082 E(NCS )=0.000 E(NOE )=63.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.288 E(kin)=39.329 temperature=2.439 | | Etotal =49.623 grad(E)=0.313 E(BOND)=46.543 E(ANGL)=34.213 | | E(DIHE)=7.771 E(IMPR)=8.978 E(VDW )=25.003 E(ELEC)=31.390 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=6.810 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4299.549 E(kin)=6872.413 temperature=426.168 | | Etotal =-11171.962 grad(E)=33.198 E(BOND)=2367.543 E(ANGL)=1997.094 | | E(DIHE)=2874.808 E(IMPR)=308.569 E(VDW )=394.046 E(ELEC)=-19196.890 | | E(HARM)=0.000 E(CDIH)=18.559 E(NCS )=0.000 E(NOE )=64.309 | | 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 150 steps ----------------------- | E(kin)+E(total)=128.945 E(kin)=45.060 temperature=2.794 | | Etotal =126.465 grad(E)=0.352 E(BOND)=46.237 E(ANGL)=45.844 | | E(DIHE)=12.304 E(IMPR)=23.093 E(VDW )=43.122 E(ELEC)=48.459 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=6.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4509.674 E(kin)=6788.848 temperature=420.986 | | Etotal =-11298.522 grad(E)=33.180 E(BOND)=2321.021 E(ANGL)=2015.781 | | E(DIHE)=2882.882 E(IMPR)=307.923 E(VDW )=372.015 E(ELEC)=-19293.855 | | E(HARM)=0.000 E(CDIH)=17.576 E(NCS )=0.000 E(NOE )=78.135 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4424.311 E(kin)=6858.766 temperature=425.322 | | Etotal =-11283.076 grad(E)=33.035 E(BOND)=2356.020 E(ANGL)=1970.107 | | E(DIHE)=2872.184 E(IMPR)=311.292 E(VDW )=343.693 E(ELEC)=-19220.908 | | E(HARM)=0.000 E(CDIH)=18.826 E(NCS )=0.000 E(NOE )=65.710 | | 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)=42.123 E(kin)=47.686 temperature=2.957 | | Etotal =65.970 grad(E)=0.275 E(BOND)=36.782 E(ANGL)=28.858 | | E(DIHE)=9.582 E(IMPR)=7.558 E(VDW )=31.420 E(ELEC)=93.667 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=6.436 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4330.739 E(kin)=6869.001 temperature=425.957 | | Etotal =-11199.741 grad(E)=33.157 E(BOND)=2364.662 E(ANGL)=1990.347 | | E(DIHE)=2874.152 E(IMPR)=309.250 E(VDW )=381.457 E(ELEC)=-19202.895 | | E(HARM)=0.000 E(CDIH)=18.626 E(NCS )=0.000 E(NOE )=64.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.826 E(kin)=46.111 temperature=2.859 | | Etotal =124.089 grad(E)=0.342 E(BOND)=44.345 E(ANGL)=43.829 | | E(DIHE)=11.738 E(IMPR)=20.387 E(VDW )=46.009 E(ELEC)=63.740 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=6.607 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/ps] : 0.02297 0.07136 -0.01319 ang. mom. [amu A/ps] : -97707.93848 -18505.54973 161898.56823 kin. ener. [Kcal/mol] : 1.87296 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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)=-4578.145 E(kin)=6588.545 temperature=408.565 | | Etotal =-11166.690 grad(E)=32.882 E(BOND)=2273.628 E(ANGL)=2071.837 | | E(DIHE)=2882.882 E(IMPR)=431.092 E(VDW )=372.015 E(ELEC)=-19293.855 | | E(HARM)=0.000 E(CDIH)=17.576 E(NCS )=0.000 E(NOE )=78.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5224.106 E(kin)=6434.319 temperature=399.001 | | Etotal =-11658.425 grad(E)=31.770 E(BOND)=2162.340 E(ANGL)=1904.440 | | E(DIHE)=2880.250 E(IMPR)=319.243 E(VDW )=321.358 E(ELEC)=-19346.382 | | E(HARM)=0.000 E(CDIH)=22.069 E(NCS )=0.000 E(NOE )=78.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5007.023 E(kin)=6525.912 temperature=404.681 | | Etotal =-11532.935 grad(E)=31.961 E(BOND)=2230.037 E(ANGL)=1927.091 | | E(DIHE)=2875.031 E(IMPR)=343.231 E(VDW )=351.470 E(ELEC)=-19346.157 | | E(HARM)=0.000 E(CDIH)=18.325 E(NCS )=0.000 E(NOE )=68.037 | | 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)=165.954 E(kin)=59.960 temperature=3.718 | | Etotal =121.459 grad(E)=0.274 E(BOND)=52.513 E(ANGL)=56.725 | | E(DIHE)=8.089 E(IMPR)=28.711 E(VDW )=38.499 E(ELEC)=35.248 | | E(HARM)=0.000 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=7.129 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 706364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5307.099 E(kin)=6436.944 temperature=399.164 | | Etotal =-11744.043 grad(E)=31.707 E(BOND)=2169.517 E(ANGL)=1859.739 | | E(DIHE)=2864.584 E(IMPR)=350.803 E(VDW )=373.589 E(ELEC)=-19432.142 | | E(HARM)=0.000 E(CDIH)=17.235 E(NCS )=0.000 E(NOE )=52.630 | | 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)=-5229.669 E(kin)=6461.242 temperature=400.671 | | Etotal =-11690.911 grad(E)=31.717 E(BOND)=2194.299 E(ANGL)=1861.300 | | E(DIHE)=2881.494 E(IMPR)=334.912 E(VDW )=409.264 E(ELEC)=-19452.250 | | E(HARM)=0.000 E(CDIH)=17.892 E(NCS )=0.000 E(NOE )=62.178 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.200 E(kin)=39.158 temperature=2.428 | | Etotal =52.084 grad(E)=0.233 E(BOND)=45.330 E(ANGL)=29.026 | | E(DIHE)=5.761 E(IMPR)=10.191 E(VDW )=26.775 E(ELEC)=52.162 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=7.506 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5118.346 E(kin)=6493.577 temperature=402.676 | | Etotal =-11611.923 grad(E)=31.839 E(BOND)=2212.168 E(ANGL)=1894.195 | | E(DIHE)=2878.263 E(IMPR)=339.072 E(VDW )=380.367 E(ELEC)=-19399.204 | | E(HARM)=0.000 E(CDIH)=18.108 E(NCS )=0.000 E(NOE )=65.107 | | 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)=162.653 E(kin)=60.082 temperature=3.726 | | Etotal =122.359 grad(E)=0.282 E(BOND)=52.206 E(ANGL)=55.787 | | E(DIHE)=7.730 E(IMPR)=21.941 E(VDW )=43.984 E(ELEC)=69.250 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=7.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5215.225 E(kin)=6480.704 temperature=401.878 | | Etotal =-11695.929 grad(E)=31.435 E(BOND)=2204.781 E(ANGL)=1822.040 | | E(DIHE)=2898.706 E(IMPR)=337.993 E(VDW )=337.226 E(ELEC)=-19394.855 | | E(HARM)=0.000 E(CDIH)=25.285 E(NCS )=0.000 E(NOE )=72.895 | | 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)=-5223.298 E(kin)=6438.559 temperature=399.264 | | Etotal =-11661.858 grad(E)=31.768 E(BOND)=2197.890 E(ANGL)=1860.827 | | E(DIHE)=2882.239 E(IMPR)=324.232 E(VDW )=375.175 E(ELEC)=-19387.336 | | E(HARM)=0.000 E(CDIH)=19.912 E(NCS )=0.000 E(NOE )=65.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.639 E(kin)=50.517 temperature=3.133 | | Etotal =52.288 grad(E)=0.245 E(BOND)=41.670 E(ANGL)=28.891 | | E(DIHE)=13.373 E(IMPR)=11.765 E(VDW )=27.793 E(ELEC)=28.297 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=7.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5153.330 E(kin)=6475.238 temperature=401.539 | | Etotal =-11628.568 grad(E)=31.815 E(BOND)=2207.409 E(ANGL)=1883.073 | | E(DIHE)=2879.588 E(IMPR)=334.125 E(VDW )=378.637 E(ELEC)=-19395.248 | | E(HARM)=0.000 E(CDIH)=18.710 E(NCS )=0.000 E(NOE )=65.140 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.651 E(kin)=62.688 temperature=3.887 | | Etotal =106.988 grad(E)=0.272 E(BOND)=49.408 E(ANGL)=50.995 | | E(DIHE)=10.147 E(IMPR)=20.396 E(VDW )=39.411 E(ELEC)=59.121 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=7.826 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 710100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5266.645 E(kin)=6453.145 temperature=400.169 | | Etotal =-11719.790 grad(E)=31.570 E(BOND)=2167.116 E(ANGL)=1879.639 | | E(DIHE)=2863.337 E(IMPR)=317.397 E(VDW )=391.759 E(ELEC)=-19409.390 | | E(HARM)=0.000 E(CDIH)=14.212 E(NCS )=0.000 E(NOE )=56.140 | | 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)=-5273.991 E(kin)=6456.582 temperature=400.382 | | Etotal =-11730.573 grad(E)=31.686 E(BOND)=2194.403 E(ANGL)=1874.443 | | E(DIHE)=2886.991 E(IMPR)=327.440 E(VDW )=373.687 E(ELEC)=-19472.530 | | E(HARM)=0.000 E(CDIH)=20.326 E(NCS )=0.000 E(NOE )=64.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.380 E(kin)=41.137 temperature=2.551 | | Etotal =44.626 grad(E)=0.288 E(BOND)=43.567 E(ANGL)=32.405 | | E(DIHE)=8.618 E(IMPR)=10.474 E(VDW )=33.817 E(ELEC)=44.824 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=7.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5183.495 E(kin)=6470.574 temperature=401.250 | | Etotal =-11654.069 grad(E)=31.783 E(BOND)=2204.157 E(ANGL)=1880.915 | | E(DIHE)=2881.439 E(IMPR)=332.454 E(VDW )=377.399 E(ELEC)=-19414.569 | | E(HARM)=0.000 E(CDIH)=19.114 E(NCS )=0.000 E(NOE )=65.022 | | 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 200 steps ----------------------- | E(kin)+E(total)=135.729 E(kin)=58.615 temperature=3.635 | | Etotal =105.041 grad(E)=0.282 E(BOND)=48.343 E(ANGL)=47.189 | | E(DIHE)=10.299 E(IMPR)=18.649 E(VDW )=38.149 E(ELEC)=65.143 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=7.758 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/ps] : -0.03687 -0.00357 -0.02565 ang. mom. [amu A/ps] :-145951.04788 41501.86470 -29917.78468 kin. ener. [Kcal/mol] : 0.65626 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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)=-5470.300 E(kin)=6109.910 temperature=378.884 | | Etotal =-11580.211 grad(E)=31.410 E(BOND)=2126.671 E(ANGL)=1932.703 | | E(DIHE)=2863.337 E(IMPR)=444.356 E(VDW )=391.759 E(ELEC)=-19409.390 | | E(HARM)=0.000 E(CDIH)=14.212 E(NCS )=0.000 E(NOE )=56.140 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 711621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6057.751 E(kin)=6031.795 temperature=374.040 | | Etotal =-12089.546 grad(E)=30.958 E(BOND)=2111.106 E(ANGL)=1759.003 | | E(DIHE)=2879.260 E(IMPR)=322.788 E(VDW )=307.611 E(ELEC)=-19553.919 | | E(HARM)=0.000 E(CDIH)=24.676 E(NCS )=0.000 E(NOE )=59.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5860.185 E(kin)=6118.736 temperature=379.432 | | Etotal =-11978.921 grad(E)=30.675 E(BOND)=2086.453 E(ANGL)=1779.087 | | E(DIHE)=2881.095 E(IMPR)=351.797 E(VDW )=345.979 E(ELEC)=-19503.494 | | E(HARM)=0.000 E(CDIH)=17.418 E(NCS )=0.000 E(NOE )=62.745 | | 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)=168.189 E(kin)=61.836 temperature=3.835 | | Etotal =133.575 grad(E)=0.395 E(BOND)=34.285 E(ANGL)=46.243 | | E(DIHE)=8.526 E(IMPR)=26.122 E(VDW )=42.596 E(ELEC)=28.853 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=8.817 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 711455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6182.511 E(kin)=6046.715 temperature=374.966 | | Etotal =-12229.226 grad(E)=30.413 E(BOND)=2080.359 E(ANGL)=1707.117 | | E(DIHE)=2852.359 E(IMPR)=304.593 E(VDW )=480.024 E(ELEC)=-19714.122 | | E(HARM)=0.000 E(CDIH)=12.340 E(NCS )=0.000 E(NOE )=48.105 | | 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)=-6128.010 E(kin)=6061.709 temperature=375.895 | | Etotal =-12189.720 grad(E)=30.352 E(BOND)=2052.772 E(ANGL)=1715.736 | | E(DIHE)=2857.667 E(IMPR)=319.718 E(VDW )=398.260 E(ELEC)=-19610.285 | | E(HARM)=0.000 E(CDIH)=15.301 E(NCS )=0.000 E(NOE )=61.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.093 E(kin)=44.608 temperature=2.766 | | Etotal =51.185 grad(E)=0.279 E(BOND)=29.124 E(ANGL)=26.334 | | E(DIHE)=15.631 E(IMPR)=7.216 E(VDW )=37.918 E(ELEC)=50.674 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=8.335 | | 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)=-5994.098 E(kin)=6090.223 temperature=377.664 | | Etotal =-12084.320 grad(E)=30.514 E(BOND)=2069.612 E(ANGL)=1747.411 | | E(DIHE)=2869.381 E(IMPR)=335.758 E(VDW )=372.119 E(ELEC)=-19556.889 | | E(HARM)=0.000 E(CDIH)=16.360 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.443 E(kin)=60.990 temperature=3.782 | | Etotal =146.083 grad(E)=0.378 E(BOND)=35.992 E(ANGL)=49.186 | | E(DIHE)=17.197 E(IMPR)=24.990 E(VDW )=48.056 E(ELEC)=67.463 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=8.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6245.237 E(kin)=6077.381 temperature=376.867 | | Etotal =-12322.618 grad(E)=30.122 E(BOND)=2054.331 E(ANGL)=1650.367 | | E(DIHE)=2849.727 E(IMPR)=304.344 E(VDW )=508.644 E(ELEC)=-19780.012 | | E(HARM)=0.000 E(CDIH)=18.356 E(NCS )=0.000 E(NOE )=71.626 | | 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)=-6207.750 E(kin)=6055.696 temperature=375.522 | | Etotal =-12263.446 grad(E)=30.264 E(BOND)=2047.579 E(ANGL)=1707.646 | | E(DIHE)=2851.086 E(IMPR)=315.721 E(VDW )=463.033 E(ELEC)=-19726.303 | | E(HARM)=0.000 E(CDIH)=15.165 E(NCS )=0.000 E(NOE )=62.627 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.937 E(kin)=30.786 temperature=1.909 | | Etotal =39.236 grad(E)=0.198 E(BOND)=27.240 E(ANGL)=23.254 | | E(DIHE)=8.136 E(IMPR)=10.608 E(VDW )=20.514 E(ELEC)=42.107 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=7.997 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6065.315 E(kin)=6078.714 temperature=376.950 | | Etotal =-12144.029 grad(E)=30.430 E(BOND)=2062.268 E(ANGL)=1734.156 | | E(DIHE)=2863.283 E(IMPR)=329.079 E(VDW )=402.424 E(ELEC)=-19613.361 | | E(HARM)=0.000 E(CDIH)=15.961 E(NCS )=0.000 E(NOE )=62.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.957 E(kin)=55.324 temperature=3.431 | | Etotal =147.886 grad(E)=0.349 E(BOND)=34.912 E(ANGL)=46.309 | | E(DIHE)=17.135 E(IMPR)=23.303 E(VDW )=59.301 E(ELEC)=100.016 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=8.423 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 712042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6242.883 E(kin)=6084.434 temperature=377.305 | | Etotal =-12327.317 grad(E)=30.015 E(BOND)=2057.083 E(ANGL)=1699.849 | | E(DIHE)=2857.304 E(IMPR)=324.258 E(VDW )=530.440 E(ELEC)=-19875.886 | | E(HARM)=0.000 E(CDIH)=15.449 E(NCS )=0.000 E(NOE )=64.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6212.175 E(kin)=6046.767 temperature=374.969 | | Etotal =-12258.942 grad(E)=30.263 E(BOND)=2050.646 E(ANGL)=1722.296 | | E(DIHE)=2858.714 E(IMPR)=315.054 E(VDW )=530.550 E(ELEC)=-19813.927 | | E(HARM)=0.000 E(CDIH)=13.176 E(NCS )=0.000 E(NOE )=64.549 | | 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)=24.328 E(kin)=37.794 temperature=2.344 | | Etotal =41.758 grad(E)=0.194 E(BOND)=30.649 E(ANGL)=22.543 | | E(DIHE)=3.781 E(IMPR)=14.760 E(VDW )=24.154 E(ELEC)=42.506 | | E(HARM)=0.000 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=10.279 | | 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)=-6102.030 E(kin)=6070.727 temperature=376.455 | | Etotal =-12172.757 grad(E)=30.389 E(BOND)=2059.362 E(ANGL)=1731.191 | | E(DIHE)=2862.140 E(IMPR)=325.573 E(VDW )=434.455 E(ELEC)=-19663.502 | | E(HARM)=0.000 E(CDIH)=15.265 E(NCS )=0.000 E(NOE )=62.758 | | 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 200 steps ----------------------- | E(kin)+E(total)=167.962 E(kin)=53.329 temperature=3.307 | | Etotal =138.977 grad(E)=0.326 E(BOND)=34.268 E(ANGL)=41.974 | | E(DIHE)=15.089 E(IMPR)=22.330 E(VDW )=76.559 E(ELEC)=124.485 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=8.982 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/ps] : 0.00297 0.01328 0.04419 ang. mom. [amu A/ps] : -44922.38314 129663.00845-236921.85947 kin. ener. [Kcal/mol] : 0.69109 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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)=-6551.616 E(kin)=5636.320 temperature=349.516 | | Etotal =-12187.936 grad(E)=29.926 E(BOND)=2016.548 E(ANGL)=1750.061 | | E(DIHE)=2857.304 E(IMPR)=453.962 E(VDW )=530.440 E(ELEC)=-19875.886 | | E(HARM)=0.000 E(CDIH)=15.449 E(NCS )=0.000 E(NOE )=64.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6973.357 E(kin)=5624.941 temperature=348.811 | | Etotal =-12598.298 grad(E)=29.072 E(BOND)=1988.840 E(ANGL)=1633.990 | | E(DIHE)=2847.648 E(IMPR)=294.162 E(VDW )=482.572 E(ELEC)=-19926.421 | | E(HARM)=0.000 E(CDIH)=14.788 E(NCS )=0.000 E(NOE )=66.124 | | 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)=-6818.171 E(kin)=5695.142 temperature=353.164 | | Etotal =-12513.314 grad(E)=29.301 E(BOND)=1973.853 E(ANGL)=1643.217 | | E(DIHE)=2866.829 E(IMPR)=325.609 E(VDW )=511.345 E(ELEC)=-19908.424 | | E(HARM)=0.000 E(CDIH)=13.025 E(NCS )=0.000 E(NOE )=61.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.751 E(kin)=44.072 temperature=2.733 | | Etotal =106.668 grad(E)=0.229 E(BOND)=32.607 E(ANGL)=40.137 | | E(DIHE)=9.144 E(IMPR)=32.542 E(VDW )=22.345 E(ELEC)=16.348 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=7.178 | | 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 711815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7069.522 E(kin)=5740.989 temperature=356.007 | | Etotal =-12810.511 grad(E)=28.591 E(BOND)=1940.634 E(ANGL)=1527.426 | | E(DIHE)=2864.101 E(IMPR)=300.374 E(VDW )=420.812 E(ELEC)=-19922.633 | | E(HARM)=0.000 E(CDIH)=7.626 E(NCS )=0.000 E(NOE )=51.149 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7026.000 E(kin)=5657.916 temperature=350.856 | | Etotal =-12683.917 grad(E)=29.010 E(BOND)=1940.633 E(ANGL)=1575.051 | | E(DIHE)=2864.876 E(IMPR)=303.248 E(VDW )=414.541 E(ELEC)=-19860.809 | | E(HARM)=0.000 E(CDIH)=13.915 E(NCS )=0.000 E(NOE )=64.628 | | 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)=33.761 E(kin)=31.583 temperature=1.958 | | Etotal =44.238 grad(E)=0.189 E(BOND)=24.282 E(ANGL)=31.713 | | E(DIHE)=7.658 E(IMPR)=9.534 E(VDW )=40.465 E(ELEC)=39.144 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=9.394 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6922.086 E(kin)=5676.529 temperature=352.010 | | Etotal =-12598.615 grad(E)=29.155 E(BOND)=1957.243 E(ANGL)=1609.134 | | E(DIHE)=2865.853 E(IMPR)=314.429 E(VDW )=462.943 E(ELEC)=-19884.616 | | E(HARM)=0.000 E(CDIH)=13.470 E(NCS )=0.000 E(NOE )=62.931 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.743 E(kin)=42.619 temperature=2.643 | | Etotal =118.084 grad(E)=0.256 E(BOND)=33.201 E(ANGL)=49.699 | | E(DIHE)=8.490 E(IMPR)=26.456 E(VDW )=58.405 E(ELEC)=38.296 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=8.530 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 711832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7152.017 E(kin)=5636.016 temperature=349.497 | | Etotal =-12788.033 grad(E)=28.871 E(BOND)=1891.824 E(ANGL)=1628.046 | | E(DIHE)=2860.680 E(IMPR)=295.811 E(VDW )=477.672 E(ELEC)=-20015.114 | | E(HARM)=0.000 E(CDIH)=13.207 E(NCS )=0.000 E(NOE )=59.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7100.831 E(kin)=5652.767 temperature=350.536 | | Etotal =-12753.598 grad(E)=28.893 E(BOND)=1930.515 E(ANGL)=1574.716 | | E(DIHE)=2867.685 E(IMPR)=303.814 E(VDW )=455.041 E(ELEC)=-19966.047 | | E(HARM)=0.000 E(CDIH)=17.011 E(NCS )=0.000 E(NOE )=63.668 | | 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)=32.379 E(kin)=36.672 temperature=2.274 | | Etotal =49.115 grad(E)=0.196 E(BOND)=24.920 E(ANGL)=30.993 | | E(DIHE)=4.418 E(IMPR)=12.219 E(VDW )=19.505 E(ELEC)=34.169 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=8.380 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6981.667 E(kin)=5668.609 temperature=351.519 | | Etotal =-12650.276 grad(E)=29.068 E(BOND)=1948.334 E(ANGL)=1597.661 | | E(DIHE)=2866.463 E(IMPR)=310.890 E(VDW )=460.309 E(ELEC)=-19911.760 | | E(HARM)=0.000 E(CDIH)=14.650 E(NCS )=0.000 E(NOE )=63.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.067 E(kin)=42.245 temperature=2.620 | | Etotal =124.249 grad(E)=0.268 E(BOND)=33.176 E(ANGL)=47.224 | | E(DIHE)=7.437 E(IMPR)=23.268 E(VDW )=49.140 E(ELEC)=53.296 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=8.488 | | 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 712495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7167.283 E(kin)=5682.665 temperature=352.390 | | Etotal =-12849.949 grad(E)=28.893 E(BOND)=1899.232 E(ANGL)=1615.786 | | E(DIHE)=2866.779 E(IMPR)=289.350 E(VDW )=455.970 E(ELEC)=-20058.479 | | E(HARM)=0.000 E(CDIH)=17.716 E(NCS )=0.000 E(NOE )=63.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7154.493 E(kin)=5647.442 temperature=350.206 | | Etotal =-12801.934 grad(E)=28.829 E(BOND)=1924.841 E(ANGL)=1589.327 | | E(DIHE)=2864.909 E(IMPR)=295.911 E(VDW )=469.900 E(ELEC)=-20021.212 | | E(HARM)=0.000 E(CDIH)=15.233 E(NCS )=0.000 E(NOE )=59.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.091 E(kin)=27.374 temperature=1.697 | | Etotal =29.118 grad(E)=0.177 E(BOND)=19.368 E(ANGL)=20.777 | | E(DIHE)=8.269 E(IMPR)=7.700 E(VDW )=17.902 E(ELEC)=30.128 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=5.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7024.874 E(kin)=5663.317 temperature=351.190 | | Etotal =-12688.191 grad(E)=29.008 E(BOND)=1942.461 E(ANGL)=1595.578 | | E(DIHE)=2866.075 E(IMPR)=307.146 E(VDW )=462.707 E(ELEC)=-19939.123 | | E(HARM)=0.000 E(CDIH)=14.796 E(NCS )=0.000 E(NOE )=62.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.853 E(kin)=40.123 temperature=2.488 | | Etotal =126.897 grad(E)=0.269 E(BOND)=31.980 E(ANGL)=42.350 | | E(DIHE)=7.683 E(IMPR)=21.517 E(VDW )=43.686 E(ELEC)=67.849 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=7.987 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/ps] : -0.07658 -0.00261 0.00851 ang. mom. [amu A/ps] : -36455.53886 205442.82105 76976.75910 kin. ener. [Kcal/mol] : 1.92152 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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)=-7474.997 E(kin)=5246.357 temperature=325.334 | | Etotal =-12721.354 grad(E)=28.905 E(BOND)=1862.663 E(ANGL)=1665.209 | | E(DIHE)=2866.779 E(IMPR)=405.090 E(VDW )=455.970 E(ELEC)=-20058.479 | | E(HARM)=0.000 E(CDIH)=17.716 E(NCS )=0.000 E(NOE )=63.698 | | 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 712672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7935.047 E(kin)=5280.782 temperature=327.469 | | Etotal =-13215.830 grad(E)=28.252 E(BOND)=1849.151 E(ANGL)=1520.956 | | E(DIHE)=2865.964 E(IMPR)=288.030 E(VDW )=524.889 E(ELEC)=-20346.818 | | E(HARM)=0.000 E(CDIH)=18.447 E(NCS )=0.000 E(NOE )=63.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7746.184 E(kin)=5298.253 temperature=328.552 | | Etotal =-13044.436 grad(E)=28.335 E(BOND)=1875.661 E(ANGL)=1533.723 | | E(DIHE)=2870.321 E(IMPR)=313.895 E(VDW )=495.480 E(ELEC)=-20207.292 | | E(HARM)=0.000 E(CDIH)=15.010 E(NCS )=0.000 E(NOE )=58.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.880 E(kin)=37.852 temperature=2.347 | | Etotal =132.768 grad(E)=0.254 E(BOND)=33.911 E(ANGL)=32.621 | | E(DIHE)=6.816 E(IMPR)=22.550 E(VDW )=17.276 E(ELEC)=68.506 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=4.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7979.593 E(kin)=5210.432 temperature=323.106 | | Etotal =-13190.024 grad(E)=28.384 E(BOND)=1941.271 E(ANGL)=1507.066 | | E(DIHE)=2869.794 E(IMPR)=299.309 E(VDW )=541.757 E(ELEC)=-20430.842 | | E(HARM)=0.000 E(CDIH)=12.582 E(NCS )=0.000 E(NOE )=69.038 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7967.645 E(kin)=5244.882 temperature=325.243 | | Etotal =-13212.528 grad(E)=28.085 E(BOND)=1868.397 E(ANGL)=1493.218 | | E(DIHE)=2860.623 E(IMPR)=302.115 E(VDW )=533.081 E(ELEC)=-20347.390 | | E(HARM)=0.000 E(CDIH)=13.012 E(NCS )=0.000 E(NOE )=64.415 | | 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)=9.899 E(kin)=29.654 temperature=1.839 | | Etotal =28.563 grad(E)=0.164 E(BOND)=29.015 E(ANGL)=19.295 | | E(DIHE)=8.125 E(IMPR)=10.932 E(VDW )=31.258 E(ELEC)=51.058 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=3.343 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7856.914 E(kin)=5271.568 temperature=326.898 | | Etotal =-13128.482 grad(E)=28.210 E(BOND)=1872.029 E(ANGL)=1513.471 | | E(DIHE)=2865.472 E(IMPR)=308.005 E(VDW )=514.281 E(ELEC)=-20277.341 | | E(HARM)=0.000 E(CDIH)=14.011 E(NCS )=0.000 E(NOE )=61.590 | | 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)=151.495 E(kin)=43.222 temperature=2.680 | | Etotal =127.614 grad(E)=0.247 E(BOND)=31.767 E(ANGL)=33.591 | | E(DIHE)=8.930 E(IMPR)=18.674 E(VDW )=31.484 E(ELEC)=92.503 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=5.041 | | 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 713366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8086.418 E(kin)=5276.279 temperature=327.190 | | Etotal =-13362.697 grad(E)=27.750 E(BOND)=1840.904 E(ANGL)=1441.853 | | E(DIHE)=2882.256 E(IMPR)=285.563 E(VDW )=621.374 E(ELEC)=-20511.468 | | E(HARM)=0.000 E(CDIH)=17.922 E(NCS )=0.000 E(NOE )=58.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8072.178 E(kin)=5254.710 temperature=325.852 | | Etotal =-13326.887 grad(E)=27.967 E(BOND)=1856.064 E(ANGL)=1473.633 | | E(DIHE)=2872.703 E(IMPR)=291.774 E(VDW )=544.091 E(ELEC)=-20437.885 | | E(HARM)=0.000 E(CDIH)=14.403 E(NCS )=0.000 E(NOE )=58.330 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.500 E(kin)=28.991 temperature=1.798 | | Etotal =32.694 grad(E)=0.150 E(BOND)=21.792 E(ANGL)=23.392 | | E(DIHE)=10.312 E(IMPR)=12.176 E(VDW )=43.717 E(ELEC)=44.038 | | E(HARM)=0.000 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=9.601 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7928.669 E(kin)=5265.948 temperature=326.549 | | Etotal =-13194.617 grad(E)=28.129 E(BOND)=1866.707 E(ANGL)=1500.191 | | E(DIHE)=2867.882 E(IMPR)=302.595 E(VDW )=524.217 E(ELEC)=-20330.856 | | E(HARM)=0.000 E(CDIH)=14.142 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.530 E(kin)=39.859 temperature=2.472 | | Etotal =141.283 grad(E)=0.248 E(BOND)=29.794 E(ANGL)=35.879 | | E(DIHE)=10.011 E(IMPR)=18.451 E(VDW )=38.670 E(ELEC)=109.903 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=7.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8140.191 E(kin)=5257.694 temperature=326.037 | | Etotal =-13397.885 grad(E)=27.545 E(BOND)=1859.709 E(ANGL)=1475.514 | | E(DIHE)=2867.908 E(IMPR)=297.307 E(VDW )=568.718 E(ELEC)=-20540.061 | | E(HARM)=0.000 E(CDIH)=14.721 E(NCS )=0.000 E(NOE )=58.300 | | 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)=-8119.567 E(kin)=5246.719 temperature=325.357 | | Etotal =-13366.286 grad(E)=27.903 E(BOND)=1862.187 E(ANGL)=1482.692 | | E(DIHE)=2865.464 E(IMPR)=297.302 E(VDW )=608.390 E(ELEC)=-20560.430 | | E(HARM)=0.000 E(CDIH)=15.660 E(NCS )=0.000 E(NOE )=62.450 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.504 E(kin)=23.094 temperature=1.432 | | Etotal =24.535 grad(E)=0.185 E(BOND)=25.168 E(ANGL)=21.502 | | E(DIHE)=4.686 E(IMPR)=15.581 E(VDW )=44.898 E(ELEC)=41.519 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=6.744 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7976.393 E(kin)=5261.141 temperature=326.251 | | Etotal =-13237.534 grad(E)=28.073 E(BOND)=1865.577 E(ANGL)=1495.816 | | E(DIHE)=2867.278 E(IMPR)=301.272 E(VDW )=545.260 E(ELEC)=-20388.249 | | E(HARM)=0.000 E(CDIH)=14.521 E(NCS )=0.000 E(NOE )=60.990 | | 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 200 steps ----------------------- | E(kin)+E(total)=162.627 E(kin)=37.339 temperature=2.315 | | Etotal =143.690 grad(E)=0.253 E(BOND)=28.774 E(ANGL)=33.742 | | E(DIHE)=9.042 E(IMPR)=17.924 E(VDW )=54.350 E(ELEC)=139.183 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=7.043 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/ps] : 0.02356 0.03561 -0.01564 ang. mom. [amu A/ps] : -75915.94492-229835.13114 39915.93644 kin. ener. [Kcal/mol] : 0.66833 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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)=-8375.772 E(kin)=4890.233 temperature=303.250 | | Etotal =-13266.004 grad(E)=27.707 E(BOND)=1827.094 E(ANGL)=1523.450 | | E(DIHE)=2867.908 E(IMPR)=413.866 E(VDW )=568.718 E(ELEC)=-20540.061 | | E(HARM)=0.000 E(CDIH)=14.721 E(NCS )=0.000 E(NOE )=58.300 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 716217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8855.851 E(kin)=4912.430 temperature=304.627 | | Etotal =-13768.281 grad(E)=26.568 E(BOND)=1749.148 E(ANGL)=1381.128 | | E(DIHE)=2879.154 E(IMPR)=281.194 E(VDW )=703.910 E(ELEC)=-20832.082 | | E(HARM)=0.000 E(CDIH)=9.508 E(NCS )=0.000 E(NOE )=59.758 | | 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)=-8687.591 E(kin)=4896.435 temperature=303.635 | | Etotal =-13584.025 grad(E)=27.042 E(BOND)=1798.483 E(ANGL)=1442.633 | | E(DIHE)=2867.997 E(IMPR)=296.112 E(VDW )=609.215 E(ELEC)=-20669.882 | | E(HARM)=0.000 E(CDIH)=14.589 E(NCS )=0.000 E(NOE )=56.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.844 E(kin)=40.965 temperature=2.540 | | Etotal =104.646 grad(E)=0.216 E(BOND)=27.689 E(ANGL)=38.148 | | E(DIHE)=6.760 E(IMPR)=22.836 E(VDW )=51.091 E(ELEC)=89.915 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=7.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8965.941 E(kin)=4901.258 temperature=303.934 | | Etotal =-13867.199 grad(E)=26.521 E(BOND)=1786.227 E(ANGL)=1380.275 | | E(DIHE)=2845.510 E(IMPR)=295.225 E(VDW )=689.622 E(ELEC)=-20941.986 | | E(HARM)=0.000 E(CDIH)=13.301 E(NCS )=0.000 E(NOE )=64.626 | | 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)=-8932.971 E(kin)=4851.384 temperature=300.841 | | Etotal =-13784.354 grad(E)=26.712 E(BOND)=1777.410 E(ANGL)=1379.375 | | E(DIHE)=2863.776 E(IMPR)=292.838 E(VDW )=719.689 E(ELEC)=-20893.826 | | E(HARM)=0.000 E(CDIH)=13.041 E(NCS )=0.000 E(NOE )=63.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.177 E(kin)=27.489 temperature=1.705 | | Etotal =30.884 grad(E)=0.183 E(BOND)=24.060 E(ANGL)=22.593 | | E(DIHE)=11.259 E(IMPR)=9.932 E(VDW )=12.597 E(ELEC)=34.947 | | E(HARM)=0.000 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=5.243 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8810.281 E(kin)=4873.909 temperature=302.238 | | Etotal =-13684.190 grad(E)=26.877 E(BOND)=1787.946 E(ANGL)=1411.004 | | E(DIHE)=2865.887 E(IMPR)=294.475 E(VDW )=664.452 E(ELEC)=-20781.854 | | E(HARM)=0.000 E(CDIH)=13.815 E(NCS )=0.000 E(NOE )=60.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.053 E(kin)=41.524 temperature=2.575 | | Etotal =126.433 grad(E)=0.259 E(BOND)=27.996 E(ANGL)=44.534 | | E(DIHE)=9.523 E(IMPR)=17.685 E(VDW )=66.600 E(ELEC)=131.113 | | E(HARM)=0.000 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=7.265 | | 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 718649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9045.448 E(kin)=4801.043 temperature=297.720 | | Etotal =-13846.491 grad(E)=26.610 E(BOND)=1730.328 E(ANGL)=1419.844 | | E(DIHE)=2859.416 E(IMPR)=288.788 E(VDW )=607.869 E(ELEC)=-20824.609 | | E(HARM)=0.000 E(CDIH)=13.469 E(NCS )=0.000 E(NOE )=58.404 | | 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)=-9042.648 E(kin)=4845.304 temperature=300.464 | | Etotal =-13887.952 grad(E)=26.550 E(BOND)=1751.929 E(ANGL)=1399.245 | | E(DIHE)=2861.880 E(IMPR)=289.438 E(VDW )=654.090 E(ELEC)=-20917.387 | | E(HARM)=0.000 E(CDIH)=11.374 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.502 E(kin)=29.153 temperature=1.808 | | Etotal =26.599 grad(E)=0.185 E(BOND)=21.548 E(ANGL)=30.664 | | E(DIHE)=6.478 E(IMPR)=9.071 E(VDW )=43.658 E(ELEC)=55.855 | | E(HARM)=0.000 E(CDIH)=2.588 E(NCS )=0.000 E(NOE )=3.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8887.736 E(kin)=4864.374 temperature=301.647 | | Etotal =-13752.111 grad(E)=26.768 E(BOND)=1775.941 E(ANGL)=1407.084 | | E(DIHE)=2864.551 E(IMPR)=292.796 E(VDW )=660.998 E(ELEC)=-20827.032 | | E(HARM)=0.000 E(CDIH)=13.001 E(NCS )=0.000 E(NOE )=60.550 | | 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 150 steps ----------------------- | E(kin)+E(total)=168.576 E(kin)=40.183 temperature=2.492 | | Etotal =141.842 grad(E)=0.283 E(BOND)=31.074 E(ANGL)=40.821 | | E(DIHE)=8.833 E(IMPR)=15.542 E(VDW )=60.135 E(ELEC)=128.773 | | E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=6.383 | | 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 720337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9075.721 E(kin)=4895.821 temperature=303.597 | | Etotal =-13971.542 grad(E)=26.468 E(BOND)=1742.995 E(ANGL)=1374.741 | | E(DIHE)=2875.120 E(IMPR)=254.710 E(VDW )=551.839 E(ELEC)=-20854.943 | | E(HARM)=0.000 E(CDIH)=13.348 E(NCS )=0.000 E(NOE )=70.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9040.059 E(kin)=4844.390 temperature=300.408 | | Etotal =-13884.449 grad(E)=26.540 E(BOND)=1746.040 E(ANGL)=1382.081 | | E(DIHE)=2866.084 E(IMPR)=279.869 E(VDW )=552.220 E(ELEC)=-20781.091 | | E(HARM)=0.000 E(CDIH)=12.246 E(NCS )=0.000 E(NOE )=58.102 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.219 E(kin)=29.444 temperature=1.826 | | Etotal =33.412 grad(E)=0.138 E(BOND)=22.478 E(ANGL)=25.233 | | E(DIHE)=7.092 E(IMPR)=12.476 E(VDW )=19.816 E(ELEC)=38.305 | | E(HARM)=0.000 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=7.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8925.817 E(kin)=4859.378 temperature=301.337 | | Etotal =-13785.195 grad(E)=26.711 E(BOND)=1768.466 E(ANGL)=1400.834 | | E(DIHE)=2864.934 E(IMPR)=289.564 E(VDW )=633.803 E(ELEC)=-20815.546 | | E(HARM)=0.000 E(CDIH)=12.812 E(NCS )=0.000 E(NOE )=59.938 | | 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 200 steps ----------------------- | E(kin)+E(total)=160.298 E(kin)=38.763 temperature=2.404 | | Etotal =136.573 grad(E)=0.273 E(BOND)=31.908 E(ANGL)=39.066 | | E(DIHE)=8.457 E(IMPR)=15.856 E(VDW )=70.915 E(ELEC)=114.889 | | E(HARM)=0.000 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=6.867 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/ps] : -0.00642 -0.03556 0.00786 ang. mom. [amu A/ps] :-114422.78638 42136.42751-100935.13674 kin. ener. [Kcal/mol] : 0.44205 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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)=-9532.351 E(kin)=4339.655 temperature=269.108 | | Etotal =-13872.006 grad(E)=26.681 E(BOND)=1714.247 E(ANGL)=1418.219 | | E(DIHE)=2875.120 E(IMPR)=339.517 E(VDW )=551.839 E(ELEC)=-20854.943 | | E(HARM)=0.000 E(CDIH)=13.348 E(NCS )=0.000 E(NOE )=70.648 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 721824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9889.976 E(kin)=4443.531 temperature=275.550 | | Etotal =-14333.508 grad(E)=25.627 E(BOND)=1638.405 E(ANGL)=1344.554 | | E(DIHE)=2882.205 E(IMPR)=249.180 E(VDW )=658.293 E(ELEC)=-21183.808 | | E(HARM)=0.000 E(CDIH)=19.683 E(NCS )=0.000 E(NOE )=57.980 | | 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)=-9713.581 E(kin)=4479.870 temperature=277.803 | | Etotal =-14193.450 grad(E)=25.977 E(BOND)=1680.348 E(ANGL)=1312.136 | | E(DIHE)=2868.653 E(IMPR)=277.170 E(VDW )=580.451 E(ELEC)=-20989.822 | | E(HARM)=0.000 E(CDIH)=15.357 E(NCS )=0.000 E(NOE )=62.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.728 E(kin)=35.146 temperature=2.179 | | Etotal =105.608 grad(E)=0.209 E(BOND)=30.945 E(ANGL)=28.452 | | E(DIHE)=7.463 E(IMPR)=20.393 E(VDW )=36.056 E(ELEC)=89.289 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=4.754 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 722771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10016.753 E(kin)=4401.356 temperature=272.934 | | Etotal =-14418.108 grad(E)=25.580 E(BOND)=1670.739 E(ANGL)=1299.440 | | E(DIHE)=2857.069 E(IMPR)=258.667 E(VDW )=707.799 E(ELEC)=-21289.976 | | E(HARM)=0.000 E(CDIH)=11.956 E(NCS )=0.000 E(NOE )=66.198 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9948.208 E(kin)=4449.381 temperature=275.913 | | Etotal =-14397.589 grad(E)=25.641 E(BOND)=1666.996 E(ANGL)=1282.040 | | E(DIHE)=2856.096 E(IMPR)=262.593 E(VDW )=693.499 E(ELEC)=-21233.245 | | E(HARM)=0.000 E(CDIH)=11.198 E(NCS )=0.000 E(NOE )=63.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.579 E(kin)=34.634 temperature=2.148 | | Etotal =56.820 grad(E)=0.173 E(BOND)=29.630 E(ANGL)=21.910 | | E(DIHE)=7.464 E(IMPR)=6.198 E(VDW )=16.218 E(ELEC)=31.440 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=8.410 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9830.894 E(kin)=4464.625 temperature=276.858 | | Etotal =-14295.519 grad(E)=25.809 E(BOND)=1673.672 E(ANGL)=1297.088 | | E(DIHE)=2862.374 E(IMPR)=269.882 E(VDW )=636.975 E(ELEC)=-21111.534 | | E(HARM)=0.000 E(CDIH)=13.277 E(NCS )=0.000 E(NOE )=62.746 | | 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 100 steps ----------------------- | E(kin)+E(total)=143.491 E(kin)=38.075 temperature=2.361 | | Etotal =132.699 grad(E)=0.255 E(BOND)=31.021 E(ANGL)=29.516 | | E(DIHE)=9.753 E(IMPR)=16.742 E(VDW )=63.059 E(ELEC)=138.903 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=6.849 | | 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 724483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10035.525 E(kin)=4437.874 temperature=275.199 | | Etotal =-14473.399 grad(E)=25.389 E(BOND)=1640.999 E(ANGL)=1251.772 | | E(DIHE)=2853.820 E(IMPR)=255.744 E(VDW )=747.595 E(ELEC)=-21294.966 | | E(HARM)=0.000 E(CDIH)=14.419 E(NCS )=0.000 E(NOE )=57.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10050.091 E(kin)=4437.432 temperature=275.172 | | Etotal =-14487.523 grad(E)=25.519 E(BOND)=1653.600 E(ANGL)=1251.803 | | E(DIHE)=2851.724 E(IMPR)=259.167 E(VDW )=739.088 E(ELEC)=-21317.026 | | E(HARM)=0.000 E(CDIH)=11.932 E(NCS )=0.000 E(NOE )=62.189 | | 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)=26.150 E(kin)=29.105 temperature=1.805 | | Etotal =34.851 grad(E)=0.152 E(BOND)=19.086 E(ANGL)=19.865 | | E(DIHE)=7.277 E(IMPR)=10.696 E(VDW )=10.904 E(ELEC)=26.898 | | E(HARM)=0.000 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=4.995 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9903.960 E(kin)=4455.561 temperature=276.296 | | Etotal =-14359.521 grad(E)=25.712 E(BOND)=1666.981 E(ANGL)=1281.993 | | E(DIHE)=2858.824 E(IMPR)=266.310 E(VDW )=671.013 E(ELEC)=-21180.031 | | E(HARM)=0.000 E(CDIH)=12.829 E(NCS )=0.000 E(NOE )=62.560 | | 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 150 steps ----------------------- | E(kin)+E(total)=156.945 E(kin)=37.592 temperature=2.331 | | Etotal =142.606 grad(E)=0.264 E(BOND)=29.197 E(ANGL)=34.177 | | E(DIHE)=10.309 E(IMPR)=15.827 E(VDW )=70.765 E(ELEC)=149.959 | | E(HARM)=0.000 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=6.297 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 726224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10030.824 E(kin)=4472.407 temperature=277.340 | | Etotal =-14503.231 grad(E)=25.516 E(BOND)=1672.440 E(ANGL)=1264.931 | | E(DIHE)=2858.212 E(IMPR)=253.864 E(VDW )=781.362 E(ELEC)=-21420.457 | | E(HARM)=0.000 E(CDIH)=20.478 E(NCS )=0.000 E(NOE )=65.937 | | 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)=-10006.605 E(kin)=4436.051 temperature=275.086 | | Etotal =-14442.656 grad(E)=25.556 E(BOND)=1660.718 E(ANGL)=1278.598 | | E(DIHE)=2861.781 E(IMPR)=257.246 E(VDW )=766.555 E(ELEC)=-21344.535 | | E(HARM)=0.000 E(CDIH)=15.564 E(NCS )=0.000 E(NOE )=61.417 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.731 E(kin)=24.880 temperature=1.543 | | Etotal =28.858 grad(E)=0.146 E(BOND)=26.453 E(ANGL)=23.573 | | E(DIHE)=6.126 E(IMPR)=7.933 E(VDW )=11.906 E(ELEC)=32.071 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=4.000 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9929.621 E(kin)=4450.683 temperature=275.993 | | Etotal =-14380.305 grad(E)=25.673 E(BOND)=1665.416 E(ANGL)=1281.145 | | E(DIHE)=2859.563 E(IMPR)=264.044 E(VDW )=694.898 E(ELEC)=-21221.157 | | E(HARM)=0.000 E(CDIH)=13.513 E(NCS )=0.000 E(NOE )=62.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.217 E(kin)=35.861 temperature=2.224 | | Etotal =129.447 grad(E)=0.250 E(BOND)=28.665 E(ANGL)=31.892 | | E(DIHE)=9.525 E(IMPR)=14.799 E(VDW )=74.181 E(ELEC)=148.987 | | E(HARM)=0.000 E(CDIH)=3.175 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/ps] : -0.02875 0.03074 0.02371 ang. mom. [amu A/ps] : 97452.45860-136965.76106 11747.41188 kin. ener. [Kcal/mol] : 0.75442 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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)=-10420.260 E(kin)=3986.139 temperature=247.186 | | Etotal =-14406.398 grad(E)=25.861 E(BOND)=1643.826 E(ANGL)=1306.666 | | E(DIHE)=2858.212 E(IMPR)=337.577 E(VDW )=781.362 E(ELEC)=-21420.457 | | E(HARM)=0.000 E(CDIH)=20.478 E(NCS )=0.000 E(NOE )=65.937 | | 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 727592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10841.950 E(kin)=4111.454 temperature=254.957 | | Etotal =-14953.403 grad(E)=24.706 E(BOND)=1580.805 E(ANGL)=1168.238 | | E(DIHE)=2869.526 E(IMPR)=254.708 E(VDW )=741.483 E(ELEC)=-21644.024 | | E(HARM)=0.000 E(CDIH)=16.756 E(NCS )=0.000 E(NOE )=59.105 | | 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)=-10658.207 E(kin)=4085.685 temperature=253.359 | | Etotal =-14743.892 grad(E)=25.171 E(BOND)=1601.454 E(ANGL)=1218.058 | | E(DIHE)=2867.542 E(IMPR)=274.995 E(VDW )=762.668 E(ELEC)=-21546.953 | | E(HARM)=0.000 E(CDIH)=15.434 E(NCS )=0.000 E(NOE )=62.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.529 E(kin)=28.603 temperature=1.774 | | Etotal =119.711 grad(E)=0.234 E(BOND)=27.874 E(ANGL)=39.443 | | E(DIHE)=5.141 E(IMPR)=12.813 E(VDW )=20.318 E(ELEC)=69.080 | | E(HARM)=0.000 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=4.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10927.450 E(kin)=4056.782 temperature=251.567 | | Etotal =-14984.232 grad(E)=24.801 E(BOND)=1562.324 E(ANGL)=1175.852 | | E(DIHE)=2855.727 E(IMPR)=248.413 E(VDW )=764.011 E(ELEC)=-21675.084 | | E(HARM)=0.000 E(CDIH)=17.278 E(NCS )=0.000 E(NOE )=67.247 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10887.062 E(kin)=4040.972 temperature=250.587 | | Etotal =-14928.034 grad(E)=24.852 E(BOND)=1580.499 E(ANGL)=1184.985 | | E(DIHE)=2857.734 E(IMPR)=257.361 E(VDW )=776.200 E(ELEC)=-21662.929 | | E(HARM)=0.000 E(CDIH)=15.920 E(NCS )=0.000 E(NOE )=62.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.798 E(kin)=24.269 temperature=1.505 | | Etotal =31.991 grad(E)=0.140 E(BOND)=35.233 E(ANGL)=20.739 | | E(DIHE)=4.945 E(IMPR)=10.526 E(VDW )=23.281 E(ELEC)=34.844 | | E(HARM)=0.000 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=4.160 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10772.634 E(kin)=4063.329 temperature=251.973 | | Etotal =-14835.963 grad(E)=25.012 E(BOND)=1590.977 E(ANGL)=1201.521 | | E(DIHE)=2862.638 E(IMPR)=266.178 E(VDW )=769.434 E(ELEC)=-21604.941 | | E(HARM)=0.000 E(CDIH)=15.677 E(NCS )=0.000 E(NOE )=62.552 | | 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 100 steps ----------------------- | E(kin)+E(total)=147.236 E(kin)=34.690 temperature=2.151 | | Etotal =127.099 grad(E)=0.250 E(BOND)=33.451 E(ANGL)=35.586 | | E(DIHE)=7.035 E(IMPR)=14.670 E(VDW )=22.874 E(ELEC)=79.722 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=4.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10914.967 E(kin)=4008.286 temperature=248.560 | | Etotal =-14923.253 grad(E)=25.168 E(BOND)=1622.278 E(ANGL)=1175.363 | | E(DIHE)=2866.992 E(IMPR)=251.943 E(VDW )=836.599 E(ELEC)=-21751.974 | | E(HARM)=0.000 E(CDIH)=13.238 E(NCS )=0.000 E(NOE )=62.309 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10936.307 E(kin)=4029.320 temperature=249.864 | | Etotal =-14965.627 grad(E)=24.771 E(BOND)=1574.726 E(ANGL)=1178.883 | | E(DIHE)=2857.371 E(IMPR)=252.619 E(VDW )=785.202 E(ELEC)=-21692.467 | | E(HARM)=0.000 E(CDIH)=12.293 E(NCS )=0.000 E(NOE )=65.746 | | 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)=11.759 E(kin)=23.190 temperature=1.438 | | Etotal =25.744 grad(E)=0.167 E(BOND)=32.865 E(ANGL)=19.980 | | E(DIHE)=5.082 E(IMPR)=6.645 E(VDW )=23.187 E(ELEC)=29.341 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=7.279 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10827.192 E(kin)=4051.993 temperature=251.270 | | Etotal =-14879.185 grad(E)=24.932 E(BOND)=1585.560 E(ANGL)=1193.975 | | E(DIHE)=2860.883 E(IMPR)=261.659 E(VDW )=774.690 E(ELEC)=-21634.116 | | E(HARM)=0.000 E(CDIH)=14.549 E(NCS )=0.000 E(NOE )=63.617 | | 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 150 steps ----------------------- | E(kin)+E(total)=143.009 E(kin)=35.193 temperature=2.182 | | Etotal =121.353 grad(E)=0.252 E(BOND)=34.128 E(ANGL)=33.033 | | E(DIHE)=6.911 E(IMPR)=14.109 E(VDW )=24.151 E(ELEC)=78.908 | | E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=5.623 | | 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 729997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10987.611 E(kin)=4041.154 temperature=250.598 | | Etotal =-15028.764 grad(E)=24.649 E(BOND)=1597.341 E(ANGL)=1145.033 | | E(DIHE)=2859.617 E(IMPR)=267.563 E(VDW )=808.525 E(ELEC)=-21778.038 | | E(HARM)=0.000 E(CDIH)=7.587 E(NCS )=0.000 E(NOE )=63.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10976.924 E(kin)=4040.469 temperature=250.555 | | Etotal =-15017.393 grad(E)=24.731 E(BOND)=1573.995 E(ANGL)=1176.520 | | E(DIHE)=2857.798 E(IMPR)=253.572 E(VDW )=782.440 E(ELEC)=-21734.141 | | E(HARM)=0.000 E(CDIH)=14.446 E(NCS )=0.000 E(NOE )=57.977 | | 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)=29.395 E(kin)=23.329 temperature=1.447 | | Etotal =29.207 grad(E)=0.139 E(BOND)=24.834 E(ANGL)=24.543 | | E(DIHE)=9.034 E(IMPR)=8.818 E(VDW )=36.221 E(ELEC)=43.124 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=4.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10864.625 E(kin)=4049.112 temperature=251.091 | | Etotal =-14913.737 grad(E)=24.881 E(BOND)=1582.668 E(ANGL)=1189.611 | | E(DIHE)=2860.111 E(IMPR)=259.637 E(VDW )=776.628 E(ELEC)=-21659.123 | | E(HARM)=0.000 E(CDIH)=14.523 E(NCS )=0.000 E(NOE )=62.207 | | 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 200 steps ----------------------- | E(kin)+E(total)=140.564 E(kin)=33.013 temperature=2.047 | | Etotal =121.818 grad(E)=0.245 E(BOND)=32.447 E(ANGL)=32.033 | | E(DIHE)=7.617 E(IMPR)=13.453 E(VDW )=27.870 E(ELEC)=83.730 | | E(HARM)=0.000 E(CDIH)=3.095 E(NCS )=0.000 E(NOE )=5.990 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/ps] : 0.02313 0.01203 0.01871 ang. mom. [amu A/ps] : 109910.36744 -39638.68236-100810.79861 kin. ener. [Kcal/mol] : 0.33280 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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)=-11362.983 E(kin)=3562.902 temperature=220.941 | | Etotal =-14925.885 grad(E)=25.384 E(BOND)=1572.992 E(ANGL)=1182.875 | | E(DIHE)=2859.617 E(IMPR)=356.949 E(VDW )=808.525 E(ELEC)=-21778.038 | | E(HARM)=0.000 E(CDIH)=7.587 E(NCS )=0.000 E(NOE )=63.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11797.612 E(kin)=3655.110 temperature=226.659 | | Etotal =-15452.722 grad(E)=23.981 E(BOND)=1516.105 E(ANGL)=1047.070 | | E(DIHE)=2862.393 E(IMPR)=243.098 E(VDW )=825.827 E(ELEC)=-22032.415 | | E(HARM)=0.000 E(CDIH)=17.444 E(NCS )=0.000 E(NOE )=67.755 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11625.017 E(kin)=3682.619 temperature=228.365 | | Etotal =-15307.635 grad(E)=24.179 E(BOND)=1496.137 E(ANGL)=1099.655 | | E(DIHE)=2859.272 E(IMPR)=255.453 E(VDW )=800.578 E(ELEC)=-21892.529 | | E(HARM)=0.000 E(CDIH)=13.146 E(NCS )=0.000 E(NOE )=60.653 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.823 E(kin)=34.078 temperature=2.113 | | Etotal =116.273 grad(E)=0.262 E(BOND)=23.969 E(ANGL)=30.135 | | E(DIHE)=4.027 E(IMPR)=16.010 E(VDW )=37.276 E(ELEC)=104.508 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=4.143 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 732005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11856.092 E(kin)=3613.771 temperature=224.095 | | Etotal =-15469.863 grad(E)=23.777 E(BOND)=1484.433 E(ANGL)=1065.637 | | E(DIHE)=2847.819 E(IMPR)=264.363 E(VDW )=932.056 E(ELEC)=-22142.672 | | E(HARM)=0.000 E(CDIH)=16.106 E(NCS )=0.000 E(NOE )=62.394 | | 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)=-11853.377 E(kin)=3634.011 temperature=225.350 | | Etotal =-15487.388 grad(E)=23.817 E(BOND)=1476.886 E(ANGL)=1069.957 | | E(DIHE)=2854.419 E(IMPR)=247.252 E(VDW )=876.485 E(ELEC)=-22092.199 | | E(HARM)=0.000 E(CDIH)=15.127 E(NCS )=0.000 E(NOE )=64.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.544 E(kin)=23.433 temperature=1.453 | | Etotal =18.959 grad(E)=0.176 E(BOND)=21.233 E(ANGL)=22.033 | | E(DIHE)=5.607 E(IMPR)=8.260 E(VDW )=23.744 E(ELEC)=31.568 | | E(HARM)=0.000 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=4.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11739.197 E(kin)=3658.315 temperature=226.857 | | Etotal =-15397.512 grad(E)=23.998 E(BOND)=1486.511 E(ANGL)=1084.806 | | E(DIHE)=2856.845 E(IMPR)=251.353 E(VDW )=838.531 E(ELEC)=-21992.364 | | E(HARM)=0.000 E(CDIH)=14.137 E(NCS )=0.000 E(NOE )=62.670 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.604 E(kin)=38.025 temperature=2.358 | | Etotal =122.545 grad(E)=0.287 E(BOND)=24.604 E(ANGL)=30.287 | | E(DIHE)=5.451 E(IMPR)=13.383 E(VDW )=49.164 E(ELEC)=126.199 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=4.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11851.643 E(kin)=3674.045 temperature=227.833 | | Etotal =-15525.687 grad(E)=23.882 E(BOND)=1459.311 E(ANGL)=1038.289 | | E(DIHE)=2870.046 E(IMPR)=266.744 E(VDW )=811.513 E(ELEC)=-22039.706 | | E(HARM)=0.000 E(CDIH)=12.810 E(NCS )=0.000 E(NOE )=55.306 | | 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)=-11852.106 E(kin)=3629.595 temperature=225.076 | | Etotal =-15481.702 grad(E)=23.771 E(BOND)=1468.597 E(ANGL)=1069.808 | | E(DIHE)=2855.872 E(IMPR)=246.612 E(VDW )=894.998 E(ELEC)=-22091.610 | | E(HARM)=0.000 E(CDIH)=12.086 E(NCS )=0.000 E(NOE )=61.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.110 E(kin)=24.091 temperature=1.494 | | Etotal =26.047 grad(E)=0.152 E(BOND)=22.293 E(ANGL)=18.643 | | E(DIHE)=7.874 E(IMPR)=9.368 E(VDW )=38.699 E(ELEC)=50.403 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=3.637 | | 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)=-11776.833 E(kin)=3648.742 temperature=226.264 | | Etotal =-15425.575 grad(E)=23.922 E(BOND)=1480.540 E(ANGL)=1079.806 | | E(DIHE)=2856.521 E(IMPR)=249.772 E(VDW )=857.353 E(ELEC)=-22025.446 | | E(HARM)=0.000 E(CDIH)=13.453 E(NCS )=0.000 E(NOE )=62.425 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.746 E(kin)=36.615 temperature=2.271 | | Etotal =108.686 grad(E)=0.272 E(BOND)=25.309 E(ANGL)=27.881 | | E(DIHE)=6.379 E(IMPR)=12.395 E(VDW )=53.095 E(ELEC)=116.847 | | E(HARM)=0.000 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=4.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11890.157 E(kin)=3669.862 temperature=227.573 | | Etotal =-15560.019 grad(E)=23.655 E(BOND)=1501.118 E(ANGL)=1070.937 | | E(DIHE)=2862.851 E(IMPR)=244.842 E(VDW )=870.911 E(ELEC)=-22178.965 | | E(HARM)=0.000 E(CDIH)=14.556 E(NCS )=0.000 E(NOE )=53.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11872.478 E(kin)=3633.303 temperature=225.306 | | Etotal =-15505.781 grad(E)=23.719 E(BOND)=1470.345 E(ANGL)=1074.261 | | E(DIHE)=2872.301 E(IMPR)=243.493 E(VDW )=867.951 E(ELEC)=-22107.647 | | E(HARM)=0.000 E(CDIH)=13.007 E(NCS )=0.000 E(NOE )=60.507 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.816 E(kin)=27.408 temperature=1.700 | | Etotal =29.522 grad(E)=0.159 E(BOND)=24.119 E(ANGL)=19.986 | | E(DIHE)=3.711 E(IMPR)=9.067 E(VDW )=31.213 E(ELEC)=44.865 | | E(HARM)=0.000 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=4.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11800.745 E(kin)=3644.882 temperature=226.024 | | Etotal =-15445.627 grad(E)=23.871 E(BOND)=1477.991 E(ANGL)=1078.420 | | E(DIHE)=2860.466 E(IMPR)=248.203 E(VDW )=860.003 E(ELEC)=-22045.996 | | E(HARM)=0.000 E(CDIH)=13.342 E(NCS )=0.000 E(NOE )=61.946 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.389 E(kin)=35.185 temperature=2.182 | | Etotal =101.408 grad(E)=0.264 E(BOND)=25.403 E(ANGL)=26.242 | | E(DIHE)=8.980 E(IMPR)=11.966 E(VDW )=48.775 E(ELEC)=109.590 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=4.464 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/ps] : -0.01137 0.03203 -0.00240 ang. mom. [amu A/ps] : -40097.61922 86630.61994 -76859.16421 kin. ener. [Kcal/mol] : 0.37525 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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)=-12357.982 E(kin)=3169.468 temperature=196.543 | | Etotal =-15527.451 grad(E)=23.797 E(BOND)=1476.642 E(ANGL)=1107.548 | | E(DIHE)=2862.851 E(IMPR)=265.274 E(VDW )=870.911 E(ELEC)=-22178.965 | | E(HARM)=0.000 E(CDIH)=14.556 E(NCS )=0.000 E(NOE )=53.731 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12722.132 E(kin)=3232.431 temperature=200.448 | | Etotal =-15954.563 grad(E)=22.878 E(BOND)=1403.959 E(ANGL)=998.651 | | E(DIHE)=2858.122 E(IMPR)=222.625 E(VDW )=917.585 E(ELEC)=-22426.194 | | E(HARM)=0.000 E(CDIH)=13.061 E(NCS )=0.000 E(NOE )=57.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12551.586 E(kin)=3270.940 temperature=202.836 | | Etotal =-15822.526 grad(E)=22.931 E(BOND)=1397.593 E(ANGL)=1014.333 | | E(DIHE)=2865.073 E(IMPR)=225.073 E(VDW )=866.387 E(ELEC)=-22264.241 | | E(HARM)=0.000 E(CDIH)=14.653 E(NCS )=0.000 E(NOE )=58.603 | | 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)=119.142 E(kin)=21.829 temperature=1.354 | | Etotal =114.312 grad(E)=0.294 E(BOND)=26.891 E(ANGL)=27.880 | | E(DIHE)=5.756 E(IMPR)=8.883 E(VDW )=18.955 E(ELEC)=84.987 | | E(HARM)=0.000 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=4.163 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12819.309 E(kin)=3231.645 temperature=200.399 | | Etotal =-16050.955 grad(E)=22.761 E(BOND)=1379.255 E(ANGL)=994.690 | | E(DIHE)=2844.697 E(IMPR)=225.137 E(VDW )=1081.310 E(ELEC)=-22647.628 | | E(HARM)=0.000 E(CDIH)=14.483 E(NCS )=0.000 E(NOE )=57.102 | | 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)=-12782.521 E(kin)=3237.128 temperature=200.739 | | Etotal =-16019.650 grad(E)=22.527 E(BOND)=1376.365 E(ANGL)=984.612 | | E(DIHE)=2845.214 E(IMPR)=218.380 E(VDW )=1031.033 E(ELEC)=-22546.890 | | E(HARM)=0.000 E(CDIH)=12.397 E(NCS )=0.000 E(NOE )=59.241 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.945 E(kin)=20.798 temperature=1.290 | | Etotal =37.638 grad(E)=0.180 E(BOND)=23.822 E(ANGL)=17.328 | | E(DIHE)=4.041 E(IMPR)=7.606 E(VDW )=49.022 E(ELEC)=84.141 | | E(HARM)=0.000 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=3.427 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12667.054 E(kin)=3254.034 temperature=201.787 | | Etotal =-15921.088 grad(E)=22.729 E(BOND)=1386.979 E(ANGL)=999.473 | | E(DIHE)=2855.143 E(IMPR)=221.727 E(VDW )=948.710 E(ELEC)=-22405.566 | | E(HARM)=0.000 E(CDIH)=13.525 E(NCS )=0.000 E(NOE )=58.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.054 E(kin)=27.209 temperature=1.687 | | Etotal =130.216 grad(E)=0.317 E(BOND)=27.531 E(ANGL)=27.561 | | E(DIHE)=11.105 E(IMPR)=8.921 E(VDW )=90.323 E(ELEC)=164.694 | | E(HARM)=0.000 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=3.826 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 737523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12860.117 E(kin)=3235.259 temperature=200.623 | | Etotal =-16095.377 grad(E)=22.240 E(BOND)=1362.637 E(ANGL)=948.772 | | E(DIHE)=2858.421 E(IMPR)=215.200 E(VDW )=1014.777 E(ELEC)=-22567.621 | | E(HARM)=0.000 E(CDIH)=9.541 E(NCS )=0.000 E(NOE )=62.896 | | 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)=-12858.563 E(kin)=3229.750 temperature=200.281 | | Etotal =-16088.313 grad(E)=22.380 E(BOND)=1369.461 E(ANGL)=973.941 | | E(DIHE)=2846.921 E(IMPR)=219.850 E(VDW )=1058.300 E(ELEC)=-22630.812 | | E(HARM)=0.000 E(CDIH)=11.519 E(NCS )=0.000 E(NOE )=62.505 | | 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)=13.027 E(kin)=19.003 temperature=1.178 | | Etotal =19.562 grad(E)=0.212 E(BOND)=21.548 E(ANGL)=17.645 | | E(DIHE)=5.193 E(IMPR)=6.812 E(VDW )=28.132 E(ELEC)=36.915 | | E(HARM)=0.000 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=3.927 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12730.890 E(kin)=3245.939 temperature=201.285 | | Etotal =-15976.830 grad(E)=22.612 E(BOND)=1381.139 E(ANGL)=990.962 | | E(DIHE)=2852.402 E(IMPR)=221.101 E(VDW )=985.240 E(ELEC)=-22480.648 | | E(HARM)=0.000 E(CDIH)=12.856 E(NCS )=0.000 E(NOE )=60.116 | | 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 150 steps ----------------------- | E(kin)+E(total)=149.110 E(kin)=27.294 temperature=1.693 | | Etotal =132.838 grad(E)=0.330 E(BOND)=26.987 E(ANGL)=27.478 | | E(DIHE)=10.307 E(IMPR)=8.325 E(VDW )=91.496 E(ELEC)=172.660 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=4.213 | | 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 739171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12836.912 E(kin)=3212.661 temperature=199.222 | | Etotal =-16049.573 grad(E)=22.265 E(BOND)=1360.200 E(ANGL)=964.277 | | E(DIHE)=2859.843 E(IMPR)=240.758 E(VDW )=971.538 E(ELEC)=-22516.684 | | E(HARM)=0.000 E(CDIH)=8.961 E(NCS )=0.000 E(NOE )=61.535 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12857.840 E(kin)=3221.787 temperature=199.788 | | Etotal =-16079.627 grad(E)=22.349 E(BOND)=1369.627 E(ANGL)=970.348 | | E(DIHE)=2861.027 E(IMPR)=221.244 E(VDW )=953.209 E(ELEC)=-22524.850 | | E(HARM)=0.000 E(CDIH)=12.346 E(NCS )=0.000 E(NOE )=57.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.470 E(kin)=20.991 temperature=1.302 | | Etotal =23.163 grad(E)=0.170 E(BOND)=28.134 E(ANGL)=21.679 | | E(DIHE)=4.762 E(IMPR)=9.459 E(VDW )=26.439 E(ELEC)=36.981 | | E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=4.083 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12762.627 E(kin)=3239.901 temperature=200.911 | | Etotal =-16002.529 grad(E)=22.547 E(BOND)=1378.261 E(ANGL)=985.809 | | E(DIHE)=2854.559 E(IMPR)=221.137 E(VDW )=977.232 E(ELEC)=-22491.698 | | E(HARM)=0.000 E(CDIH)=12.729 E(NCS )=0.000 E(NOE )=59.442 | | 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 200 steps ----------------------- | E(kin)+E(total)=140.411 E(kin)=27.897 temperature=1.730 | | Etotal =123.895 grad(E)=0.319 E(BOND)=27.730 E(ANGL)=27.631 | | E(DIHE)=9.964 E(IMPR)=8.623 E(VDW )=81.522 E(ELEC)=151.878 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=4.341 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/ps] : 0.02128 0.00690 0.00142 ang. mom. [amu A/ps] : 75774.63105 34107.78771 -14786.82630 kin. ener. [Kcal/mol] : 0.16248 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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)=-13131.071 E(kin)=2894.090 temperature=179.467 | | Etotal =-16025.160 grad(E)=22.350 E(BOND)=1339.874 E(ANGL)=998.770 | | E(DIHE)=2859.843 E(IMPR)=251.003 E(VDW )=971.538 E(ELEC)=-22516.684 | | E(HARM)=0.000 E(CDIH)=8.961 E(NCS )=0.000 E(NOE )=61.535 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 740591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13702.672 E(kin)=2864.822 temperature=177.652 | | Etotal =-16567.494 grad(E)=20.885 E(BOND)=1256.669 E(ANGL)=867.560 | | E(DIHE)=2854.445 E(IMPR)=201.149 E(VDW )=1022.013 E(ELEC)=-22836.847 | | E(HARM)=0.000 E(CDIH)=12.323 E(NCS )=0.000 E(NOE )=55.194 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13492.341 E(kin)=2891.303 temperature=179.294 | | Etotal =-16383.644 grad(E)=21.361 E(BOND)=1300.232 E(ANGL)=900.212 | | E(DIHE)=2862.475 E(IMPR)=207.993 E(VDW )=971.115 E(ELEC)=-22695.596 | | E(HARM)=0.000 E(CDIH)=10.407 E(NCS )=0.000 E(NOE )=59.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.369 E(kin)=36.037 temperature=2.235 | | Etotal =135.459 grad(E)=0.338 E(BOND)=26.414 E(ANGL)=30.081 | | E(DIHE)=4.635 E(IMPR)=8.029 E(VDW )=22.659 E(ELEC)=103.895 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=4.447 | | 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 741494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13732.796 E(kin)=2858.047 temperature=177.232 | | Etotal =-16590.843 grad(E)=20.785 E(BOND)=1271.963 E(ANGL)=900.173 | | E(DIHE)=2842.325 E(IMPR)=199.942 E(VDW )=1083.326 E(ELEC)=-22948.100 | | E(HARM)=0.000 E(CDIH)=8.140 E(NCS )=0.000 E(NOE )=51.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13728.920 E(kin)=2825.405 temperature=175.207 | | Etotal =-16554.325 grad(E)=20.954 E(BOND)=1277.382 E(ANGL)=881.078 | | E(DIHE)=2846.830 E(IMPR)=200.404 E(VDW )=1081.642 E(ELEC)=-22908.707 | | E(HARM)=0.000 E(CDIH)=9.346 E(NCS )=0.000 E(NOE )=57.700 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.070 E(kin)=18.654 temperature=1.157 | | Etotal =18.418 grad(E)=0.197 E(BOND)=20.352 E(ANGL)=16.263 | | E(DIHE)=5.222 E(IMPR)=5.586 E(VDW )=16.949 E(ELEC)=29.758 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=3.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13610.631 E(kin)=2858.354 temperature=177.251 | | Etotal =-16468.985 grad(E)=21.157 E(BOND)=1288.807 E(ANGL)=890.645 | | E(DIHE)=2854.653 E(IMPR)=204.198 E(VDW )=1026.378 E(ELEC)=-22802.152 | | E(HARM)=0.000 E(CDIH)=9.876 E(NCS )=0.000 E(NOE )=58.609 | | 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 100 steps ----------------------- | E(kin)+E(total)=166.903 E(kin)=43.691 temperature=2.709 | | Etotal =128.947 grad(E)=0.344 E(BOND)=26.201 E(ANGL)=26.004 | | E(DIHE)=9.250 E(IMPR)=7.889 E(VDW )=58.774 E(ELEC)=131.126 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=4.143 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13813.504 E(kin)=2847.775 temperature=176.595 | | Etotal =-16661.279 grad(E)=20.722 E(BOND)=1274.792 E(ANGL)=862.601 | | E(DIHE)=2845.610 E(IMPR)=185.792 E(VDW )=1105.728 E(ELEC)=-23006.379 | | E(HARM)=0.000 E(CDIH)=11.985 E(NCS )=0.000 E(NOE )=58.592 | | 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)=-13783.749 E(kin)=2831.828 temperature=175.606 | | Etotal =-16615.577 grad(E)=20.837 E(BOND)=1273.954 E(ANGL)=871.759 | | E(DIHE)=2841.876 E(IMPR)=195.273 E(VDW )=1124.327 E(ELEC)=-22993.939 | | E(HARM)=0.000 E(CDIH)=10.960 E(NCS )=0.000 E(NOE )=60.213 | | 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)=25.628 E(kin)=16.276 temperature=1.009 | | Etotal =27.187 grad(E)=0.142 E(BOND)=23.981 E(ANGL)=15.955 | | E(DIHE)=5.705 E(IMPR)=6.197 E(VDW )=22.511 E(ELEC)=30.937 | | E(HARM)=0.000 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=2.556 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13668.337 E(kin)=2849.512 temperature=176.702 | | Etotal =-16517.849 grad(E)=21.051 E(BOND)=1283.856 E(ANGL)=884.350 | | E(DIHE)=2850.394 E(IMPR)=201.223 E(VDW )=1059.028 E(ELEC)=-22866.081 | | E(HARM)=0.000 E(CDIH)=10.237 E(NCS )=0.000 E(NOE )=59.144 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.531 E(kin)=38.952 temperature=2.415 | | Etotal =126.912 grad(E)=0.329 E(BOND)=26.427 E(ANGL)=24.797 | | E(DIHE)=10.206 E(IMPR)=8.485 E(VDW )=67.852 E(ELEC)=141.264 | | E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=3.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13826.467 E(kin)=2796.704 temperature=173.428 | | Etotal =-16623.171 grad(E)=20.823 E(BOND)=1318.312 E(ANGL)=874.484 | | E(DIHE)=2839.238 E(IMPR)=190.184 E(VDW )=1094.178 E(ELEC)=-23014.083 | | E(HARM)=0.000 E(CDIH)=16.373 E(NCS )=0.000 E(NOE )=58.145 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13841.438 E(kin)=2822.487 temperature=175.027 | | Etotal =-16663.925 grad(E)=20.741 E(BOND)=1266.923 E(ANGL)=868.669 | | E(DIHE)=2843.452 E(IMPR)=192.353 E(VDW )=1077.720 E(ELEC)=-22983.963 | | E(HARM)=0.000 E(CDIH)=13.020 E(NCS )=0.000 E(NOE )=57.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.191 E(kin)=20.670 temperature=1.282 | | Etotal =22.930 grad(E)=0.169 E(BOND)=24.207 E(ANGL)=19.959 | | E(DIHE)=2.388 E(IMPR)=4.777 E(VDW )=17.857 E(ELEC)=21.867 | | E(HARM)=0.000 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=4.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13711.612 E(kin)=2842.756 temperature=176.283 | | Etotal =-16554.368 grad(E)=20.973 E(BOND)=1279.623 E(ANGL)=880.430 | | E(DIHE)=2848.658 E(IMPR)=199.006 E(VDW )=1063.701 E(ELEC)=-22895.551 | | E(HARM)=0.000 E(CDIH)=10.933 E(NCS )=0.000 E(NOE )=58.833 | | 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 200 steps ----------------------- | E(kin)+E(total)=157.319 E(kin)=37.171 temperature=2.305 | | Etotal =127.328 grad(E)=0.326 E(BOND)=26.908 E(ANGL)=24.635 | | E(DIHE)=9.412 E(IMPR)=8.629 E(VDW )=59.984 E(ELEC)=133.010 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=3.887 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/ps] : -0.00465 -0.03345 0.03737 ang. mom. [amu A/ps] : -27889.40165 107577.95290 -26980.08004 kin. ener. [Kcal/mol] : 0.82003 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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)=-14156.027 E(kin)=2438.799 temperature=151.233 | | Etotal =-16594.827 grad(E)=20.958 E(BOND)=1307.085 E(ANGL)=905.368 | | E(DIHE)=2839.238 E(IMPR)=198.870 E(VDW )=1094.178 E(ELEC)=-23014.083 | | E(HARM)=0.000 E(CDIH)=16.373 E(NCS )=0.000 E(NOE )=58.145 | | 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 745925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14653.742 E(kin)=2463.834 temperature=152.786 | | Etotal =-17117.576 grad(E)=19.213 E(BOND)=1206.528 E(ANGL)=747.635 | | E(DIHE)=2846.104 E(IMPR)=176.237 E(VDW )=1159.714 E(ELEC)=-23328.177 | | E(HARM)=0.000 E(CDIH)=13.533 E(NCS )=0.000 E(NOE )=60.851 | | 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)=-14465.335 E(kin)=2479.809 temperature=153.777 | | Etotal =-16945.144 grad(E)=19.805 E(BOND)=1208.697 E(ANGL)=806.008 | | E(DIHE)=2843.114 E(IMPR)=185.906 E(VDW )=1080.836 E(ELEC)=-23139.876 | | E(HARM)=0.000 E(CDIH)=12.780 E(NCS )=0.000 E(NOE )=57.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.204 E(kin)=30.469 temperature=1.889 | | Etotal =124.522 grad(E)=0.329 E(BOND)=27.458 E(ANGL)=33.619 | | E(DIHE)=2.941 E(IMPR)=7.320 E(VDW )=30.326 E(ELEC)=89.132 | | E(HARM)=0.000 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=3.993 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14730.030 E(kin)=2387.921 temperature=148.078 | | Etotal =-17117.951 grad(E)=19.485 E(BOND)=1205.646 E(ANGL)=776.004 | | E(DIHE)=2846.881 E(IMPR)=177.628 E(VDW )=1215.815 E(ELEC)=-23409.628 | | E(HARM)=0.000 E(CDIH)=12.002 E(NCS )=0.000 E(NOE )=57.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14685.967 E(kin)=2426.608 temperature=150.477 | | Etotal =-17112.575 grad(E)=19.375 E(BOND)=1190.561 E(ANGL)=774.786 | | E(DIHE)=2845.399 E(IMPR)=177.250 E(VDW )=1215.483 E(ELEC)=-23384.288 | | E(HARM)=0.000 E(CDIH)=10.050 E(NCS )=0.000 E(NOE )=58.184 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.009 E(kin)=16.515 temperature=1.024 | | Etotal =30.790 grad(E)=0.143 E(BOND)=20.163 E(ANGL)=13.874 | | E(DIHE)=4.329 E(IMPR)=5.586 E(VDW )=18.074 E(ELEC)=40.693 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=2.660 | | 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)=-14575.651 E(kin)=2453.208 temperature=152.127 | | Etotal =-17028.860 grad(E)=19.590 E(BOND)=1199.629 E(ANGL)=790.397 | | E(DIHE)=2844.257 E(IMPR)=181.578 E(VDW )=1148.159 E(ELEC)=-23262.082 | | E(HARM)=0.000 E(CDIH)=11.415 E(NCS )=0.000 E(NOE )=57.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.666 E(kin)=36.168 temperature=2.243 | | Etotal =123.431 grad(E)=0.332 E(BOND)=25.738 E(ANGL)=30.085 | | E(DIHE)=3.873 E(IMPR)=7.818 E(VDW )=71.803 E(ELEC)=140.479 | | E(HARM)=0.000 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=3.416 | | 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 747499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14740.289 E(kin)=2426.330 temperature=150.460 | | Etotal =-17166.619 grad(E)=19.430 E(BOND)=1171.740 E(ANGL)=775.467 | | E(DIHE)=2847.392 E(IMPR)=173.334 E(VDW )=1095.815 E(ELEC)=-23290.436 | | E(HARM)=0.000 E(CDIH)=9.110 E(NCS )=0.000 E(NOE )=50.959 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14725.201 E(kin)=2421.205 temperature=150.142 | | Etotal =-17146.406 grad(E)=19.314 E(BOND)=1189.455 E(ANGL)=773.774 | | E(DIHE)=2846.040 E(IMPR)=174.413 E(VDW )=1186.144 E(ELEC)=-23384.019 | | E(HARM)=0.000 E(CDIH)=10.471 E(NCS )=0.000 E(NOE )=57.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.453 E(kin)=14.609 temperature=0.906 | | Etotal =17.521 grad(E)=0.151 E(BOND)=19.064 E(ANGL)=12.595 | | E(DIHE)=2.910 E(IMPR)=6.834 E(VDW )=46.445 E(ELEC)=50.032 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=3.644 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14625.501 E(kin)=2442.541 temperature=151.465 | | Etotal =-17068.042 grad(E)=19.498 E(BOND)=1196.238 E(ANGL)=784.856 | | E(DIHE)=2844.851 E(IMPR)=179.190 E(VDW )=1160.821 E(ELEC)=-23302.728 | | E(HARM)=0.000 E(CDIH)=11.100 E(NCS )=0.000 E(NOE )=57.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.021 E(kin)=34.218 temperature=2.122 | | Etotal =115.454 grad(E)=0.313 E(BOND)=24.203 E(ANGL)=26.789 | | E(DIHE)=3.678 E(IMPR)=8.229 E(VDW )=66.909 E(ELEC)=131.510 | | E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=3.501 | | 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 748743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14731.768 E(kin)=2427.911 temperature=150.558 | | Etotal =-17159.680 grad(E)=19.172 E(BOND)=1198.038 E(ANGL)=773.826 | | E(DIHE)=2844.093 E(IMPR)=180.116 E(VDW )=1222.011 E(ELEC)=-23450.549 | | E(HARM)=0.000 E(CDIH)=9.015 E(NCS )=0.000 E(NOE )=63.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14741.854 E(kin)=2417.556 temperature=149.916 | | Etotal =-17159.410 grad(E)=19.249 E(BOND)=1183.337 E(ANGL)=771.496 | | E(DIHE)=2848.174 E(IMPR)=174.052 E(VDW )=1169.985 E(ELEC)=-23375.829 | | E(HARM)=0.000 E(CDIH)=10.175 E(NCS )=0.000 E(NOE )=59.199 | | 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)=5.351 E(kin)=12.274 temperature=0.761 | | Etotal =13.588 grad(E)=0.148 E(BOND)=21.240 E(ANGL)=12.308 | | E(DIHE)=4.034 E(IMPR)=4.495 E(VDW )=44.770 E(ELEC)=55.593 | | E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=4.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14654.589 E(kin)=2436.294 temperature=151.078 | | Etotal =-17090.884 grad(E)=19.436 E(BOND)=1193.013 E(ANGL)=781.516 | | E(DIHE)=2845.682 E(IMPR)=177.905 E(VDW )=1163.112 E(ELEC)=-23321.003 | | E(HARM)=0.000 E(CDIH)=10.869 E(NCS )=0.000 E(NOE )=58.022 | | 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 200 steps ----------------------- | E(kin)+E(total)=134.544 E(kin)=32.138 temperature=1.993 | | Etotal =107.743 grad(E)=0.301 E(BOND)=24.152 E(ANGL)=24.690 | | E(DIHE)=4.036 E(IMPR)=7.797 E(VDW )=62.245 E(ELEC)=121.432 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=3.749 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/ps] : -0.01274 -0.03788 -0.02978 ang. mom. [amu A/ps] : -69216.38764 -29415.78665 -75918.77155 kin. ener. [Kcal/mol] : 0.80310 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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)=-15084.953 E(kin)=2039.004 temperature=126.442 | | Etotal =-17123.956 grad(E)=19.382 E(BOND)=1198.038 E(ANGL)=803.344 | | E(DIHE)=2844.093 E(IMPR)=186.322 E(VDW )=1222.011 E(ELEC)=-23450.549 | | E(HARM)=0.000 E(CDIH)=9.015 E(NCS )=0.000 E(NOE )=63.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15531.985 E(kin)=2058.655 temperature=127.660 | | Etotal =-17590.641 grad(E)=17.993 E(BOND)=1127.730 E(ANGL)=717.011 | | E(DIHE)=2840.112 E(IMPR)=152.421 E(VDW )=1215.837 E(ELEC)=-23709.050 | | E(HARM)=0.000 E(CDIH)=9.427 E(NCS )=0.000 E(NOE )=55.872 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15358.721 E(kin)=2070.804 temperature=128.414 | | Etotal =-17429.526 grad(E)=18.261 E(BOND)=1118.054 E(ANGL)=724.315 | | E(DIHE)=2844.627 E(IMPR)=162.155 E(VDW )=1189.836 E(ELEC)=-23539.897 | | E(HARM)=0.000 E(CDIH)=11.422 E(NCS )=0.000 E(NOE )=59.962 | | 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)=133.385 E(kin)=25.597 temperature=1.587 | | Etotal =113.816 grad(E)=0.300 E(BOND)=26.743 E(ANGL)=21.411 | | E(DIHE)=4.694 E(IMPR)=6.625 E(VDW )=20.589 E(ELEC)=72.564 | | E(HARM)=0.000 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=2.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15606.985 E(kin)=2026.828 temperature=125.687 | | Etotal =-17633.812 grad(E)=17.701 E(BOND)=1124.846 E(ANGL)=694.947 | | E(DIHE)=2835.786 E(IMPR)=173.658 E(VDW )=1306.783 E(ELEC)=-23835.808 | | E(HARM)=0.000 E(CDIH)=10.021 E(NCS )=0.000 E(NOE )=55.954 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15579.716 E(kin)=2023.664 temperature=125.490 | | Etotal =-17603.380 grad(E)=17.828 E(BOND)=1099.528 E(ANGL)=696.398 | | E(DIHE)=2838.940 E(IMPR)=160.839 E(VDW )=1275.473 E(ELEC)=-23741.176 | | E(HARM)=0.000 E(CDIH)=10.722 E(NCS )=0.000 E(NOE )=55.897 | | 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)=12.867 E(kin)=17.264 temperature=1.071 | | Etotal =17.722 grad(E)=0.103 E(BOND)=21.910 E(ANGL)=10.268 | | E(DIHE)=4.790 E(IMPR)=6.495 E(VDW )=24.505 E(ELEC)=42.295 | | E(HARM)=0.000 E(CDIH)=1.307 E(NCS )=0.000 E(NOE )=2.393 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15469.219 E(kin)=2047.234 temperature=126.952 | | Etotal =-17516.453 grad(E)=18.045 E(BOND)=1108.791 E(ANGL)=710.357 | | E(DIHE)=2841.783 E(IMPR)=161.497 E(VDW )=1232.655 E(ELEC)=-23640.537 | | E(HARM)=0.000 E(CDIH)=11.072 E(NCS )=0.000 E(NOE )=57.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.562 E(kin)=32.127 temperature=1.992 | | Etotal =119.124 grad(E)=0.311 E(BOND)=26.142 E(ANGL)=21.835 | | E(DIHE)=5.529 E(IMPR)=6.593 E(VDW )=48.432 E(ELEC)=116.857 | | E(HARM)=0.000 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=3.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15641.040 E(kin)=2032.818 temperature=126.058 | | Etotal =-17673.858 grad(E)=17.623 E(BOND)=1119.060 E(ANGL)=676.540 | | E(DIHE)=2839.048 E(IMPR)=159.042 E(VDW )=1255.362 E(ELEC)=-23787.133 | | E(HARM)=0.000 E(CDIH)=7.537 E(NCS )=0.000 E(NOE )=56.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15631.257 E(kin)=2020.364 temperature=125.286 | | Etotal =-17651.620 grad(E)=17.729 E(BOND)=1091.338 E(ANGL)=685.026 | | E(DIHE)=2834.453 E(IMPR)=160.680 E(VDW )=1290.044 E(ELEC)=-23780.872 | | E(HARM)=0.000 E(CDIH)=9.787 E(NCS )=0.000 E(NOE )=57.924 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.212 E(kin)=11.918 temperature=0.739 | | Etotal =11.954 grad(E)=0.116 E(BOND)=23.059 E(ANGL)=12.875 | | E(DIHE)=3.202 E(IMPR)=6.022 E(VDW )=13.797 E(ELEC)=21.925 | | E(HARM)=0.000 E(CDIH)=1.233 E(NCS )=0.000 E(NOE )=3.372 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15523.231 E(kin)=2038.277 temperature=126.397 | | Etotal =-17561.509 grad(E)=17.939 E(BOND)=1102.973 E(ANGL)=701.913 | | E(DIHE)=2839.340 E(IMPR)=161.224 E(VDW )=1251.784 E(ELEC)=-23687.315 | | E(HARM)=0.000 E(CDIH)=10.644 E(NCS )=0.000 E(NOE )=57.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.360 E(kin)=29.932 temperature=1.856 | | Etotal =116.482 grad(E)=0.302 E(BOND)=26.468 E(ANGL)=22.709 | | E(DIHE)=5.978 E(IMPR)=6.420 E(VDW )=48.571 E(ELEC)=116.792 | | E(HARM)=0.000 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=3.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15605.805 E(kin)=2051.729 temperature=127.231 | | Etotal =-17657.533 grad(E)=17.750 E(BOND)=1132.134 E(ANGL)=670.306 | | E(DIHE)=2832.708 E(IMPR)=157.518 E(VDW )=1237.601 E(ELEC)=-23756.114 | | E(HARM)=0.000 E(CDIH)=8.404 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15625.245 E(kin)=2011.924 temperature=124.762 | | Etotal =-17637.170 grad(E)=17.749 E(BOND)=1095.889 E(ANGL)=686.599 | | E(DIHE)=2841.581 E(IMPR)=156.462 E(VDW )=1236.142 E(ELEC)=-23719.919 | | E(HARM)=0.000 E(CDIH)=10.559 E(NCS )=0.000 E(NOE )=55.517 | | 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)=16.113 E(kin)=14.791 temperature=0.917 | | Etotal =20.110 grad(E)=0.136 E(BOND)=26.888 E(ANGL)=14.234 | | E(DIHE)=4.724 E(IMPR)=6.322 E(VDW )=9.847 E(ELEC)=26.172 | | E(HARM)=0.000 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=2.283 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15548.735 E(kin)=2031.689 temperature=125.988 | | Etotal =-17580.424 grad(E)=17.892 E(BOND)=1101.202 E(ANGL)=698.085 | | E(DIHE)=2839.900 E(IMPR)=160.034 E(VDW )=1247.874 E(ELEC)=-23695.466 | | E(HARM)=0.000 E(CDIH)=10.623 E(NCS )=0.000 E(NOE )=57.325 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.396 E(kin)=29.272 temperature=1.815 | | Etotal =106.539 grad(E)=0.282 E(BOND)=26.750 E(ANGL)=21.941 | | E(DIHE)=5.773 E(IMPR)=6.720 E(VDW )=42.889 E(ELEC)=102.960 | | E(HARM)=0.000 E(CDIH)=1.642 E(NCS )=0.000 E(NOE )=3.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/ps] : 0.00674 -0.01398 0.01559 ang. mom. [amu A/ps] : -11894.93820 73915.22603 11807.88874 kin. ener. [Kcal/mol] : 0.15639 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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)=-16031.650 E(kin)=1602.254 temperature=99.358 | | Etotal =-17633.905 grad(E)=17.877 E(BOND)=1132.134 E(ANGL)=693.935 | | E(DIHE)=2832.708 E(IMPR)=157.518 E(VDW )=1237.601 E(ELEC)=-23756.114 | | E(HARM)=0.000 E(CDIH)=8.404 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 | ------------------------------------------------------------------------------- NBONDS: found 752768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16435.606 E(kin)=1624.035 temperature=100.709 | | Etotal =-18059.641 grad(E)=16.194 E(BOND)=1037.282 E(ANGL)=582.817 | | E(DIHE)=2826.902 E(IMPR)=131.788 E(VDW )=1281.786 E(ELEC)=-23983.967 | | E(HARM)=0.000 E(CDIH)=9.454 E(NCS )=0.000 E(NOE )=54.296 | | 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)=-16280.634 E(kin)=1661.840 temperature=103.053 | | Etotal =-17942.474 grad(E)=16.632 E(BOND)=1022.421 E(ANGL)=615.132 | | E(DIHE)=2836.100 E(IMPR)=139.258 E(VDW )=1232.416 E(ELEC)=-23853.375 | | E(HARM)=0.000 E(CDIH)=10.182 E(NCS )=0.000 E(NOE )=55.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.804 E(kin)=28.016 temperature=1.737 | | Etotal =102.942 grad(E)=0.343 E(BOND)=34.198 E(ANGL)=24.555 | | E(DIHE)=3.377 E(IMPR)=9.190 E(VDW )=18.329 E(ELEC)=76.729 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=4.008 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16501.162 E(kin)=1617.409 temperature=100.298 | | Etotal =-18118.571 grad(E)=15.930 E(BOND)=1044.502 E(ANGL)=571.548 | | E(DIHE)=2827.090 E(IMPR)=142.368 E(VDW )=1337.247 E(ELEC)=-24103.134 | | E(HARM)=0.000 E(CDIH)=8.729 E(NCS )=0.000 E(NOE )=53.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16458.095 E(kin)=1620.304 temperature=100.477 | | Etotal =-18078.399 grad(E)=16.201 E(BOND)=1010.041 E(ANGL)=583.410 | | E(DIHE)=2830.289 E(IMPR)=133.719 E(VDW )=1339.917 E(ELEC)=-24039.920 | | E(HARM)=0.000 E(CDIH)=9.393 E(NCS )=0.000 E(NOE )=54.753 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.136 E(kin)=14.767 temperature=0.916 | | Etotal =26.722 grad(E)=0.174 E(BOND)=35.811 E(ANGL)=12.844 | | E(DIHE)=3.163 E(IMPR)=6.874 E(VDW )=20.392 E(ELEC)=45.194 | | E(HARM)=0.000 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=2.532 | | 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)=-16369.365 E(kin)=1641.072 temperature=101.765 | | Etotal =-18010.437 grad(E)=16.416 E(BOND)=1016.231 E(ANGL)=599.271 | | E(DIHE)=2833.194 E(IMPR)=136.488 E(VDW )=1286.166 E(ELEC)=-23946.647 | | E(HARM)=0.000 E(CDIH)=9.787 E(NCS )=0.000 E(NOE )=55.072 | | 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 100 steps ----------------------- | E(kin)+E(total)=124.887 E(kin)=30.542 temperature=1.894 | | Etotal =101.363 grad(E)=0.347 E(BOND)=35.557 E(ANGL)=25.210 | | E(DIHE)=4.376 E(IMPR)=8.575 E(VDW )=57.140 E(ELEC)=112.538 | | E(HARM)=0.000 E(CDIH)=1.369 E(NCS )=0.000 E(NOE )=3.368 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 753904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16478.592 E(kin)=1615.959 temperature=100.208 | | Etotal =-18094.551 grad(E)=16.024 E(BOND)=1035.308 E(ANGL)=605.288 | | E(DIHE)=2830.935 E(IMPR)=126.690 E(VDW )=1319.273 E(ELEC)=-24075.110 | | E(HARM)=0.000 E(CDIH)=8.136 E(NCS )=0.000 E(NOE )=54.928 | | 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)=-16492.242 E(kin)=1609.892 temperature=99.832 | | Etotal =-18102.134 grad(E)=16.113 E(BOND)=999.334 E(ANGL)=585.257 | | E(DIHE)=2829.402 E(IMPR)=134.326 E(VDW )=1334.064 E(ELEC)=-24049.550 | | E(HARM)=0.000 E(CDIH)=9.972 E(NCS )=0.000 E(NOE )=55.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.354 E(kin)=11.298 temperature=0.701 | | Etotal =16.744 grad(E)=0.129 E(BOND)=27.873 E(ANGL)=11.815 | | E(DIHE)=2.283 E(IMPR)=6.426 E(VDW )=12.956 E(ELEC)=32.096 | | E(HARM)=0.000 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=2.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16410.324 E(kin)=1630.679 temperature=101.121 | | Etotal =-18041.003 grad(E)=16.315 E(BOND)=1010.599 E(ANGL)=594.600 | | E(DIHE)=2831.930 E(IMPR)=135.767 E(VDW )=1302.132 E(ELEC)=-23980.948 | | E(HARM)=0.000 E(CDIH)=9.849 E(NCS )=0.000 E(NOE )=55.069 | | 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 150 steps ----------------------- | E(kin)+E(total)=117.490 E(kin)=29.672 temperature=1.840 | | Etotal =93.870 grad(E)=0.326 E(BOND)=34.136 E(ANGL)=22.668 | | E(DIHE)=4.207 E(IMPR)=7.989 E(VDW )=52.368 E(ELEC)=105.545 | | E(HARM)=0.000 E(CDIH)=1.369 E(NCS )=0.000 E(NOE )=3.036 | | 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 754337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16446.692 E(kin)=1623.796 temperature=100.694 | | Etotal =-18070.488 grad(E)=16.290 E(BOND)=1038.306 E(ANGL)=599.718 | | E(DIHE)=2829.771 E(IMPR)=133.515 E(VDW )=1289.719 E(ELEC)=-24031.347 | | E(HARM)=0.000 E(CDIH)=10.684 E(NCS )=0.000 E(NOE )=59.145 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16474.270 E(kin)=1609.071 temperature=99.781 | | Etotal =-18083.341 grad(E)=16.161 E(BOND)=994.556 E(ANGL)=592.355 | | E(DIHE)=2835.488 E(IMPR)=131.645 E(VDW )=1286.534 E(ELEC)=-23990.862 | | E(HARM)=0.000 E(CDIH)=10.344 E(NCS )=0.000 E(NOE )=56.599 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.572 E(kin)=12.066 temperature=0.748 | | Etotal =19.513 grad(E)=0.141 E(BOND)=26.978 E(ANGL)=13.430 | | E(DIHE)=4.654 E(IMPR)=5.607 E(VDW )=14.548 E(ELEC)=36.792 | | E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=1.750 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16426.311 E(kin)=1625.277 temperature=100.786 | | Etotal =-18051.587 grad(E)=16.277 E(BOND)=1006.588 E(ANGL)=594.039 | | E(DIHE)=2832.820 E(IMPR)=134.737 E(VDW )=1298.233 E(ELEC)=-23983.427 | | E(HARM)=0.000 E(CDIH)=9.973 E(NCS )=0.000 E(NOE )=55.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.668 E(kin)=28.005 temperature=1.737 | | Etotal =83.905 grad(E)=0.298 E(BOND)=33.229 E(ANGL)=20.771 | | E(DIHE)=4.589 E(IMPR)=7.675 E(VDW )=46.426 E(ELEC)=93.336 | | E(HARM)=0.000 E(CDIH)=1.304 E(NCS )=0.000 E(NOE )=2.849 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/ps] : 0.00626 -0.00580 0.00363 ang. mom. [amu A/ps] : 67445.29640 64037.15656 -81819.83049 kin. ener. [Kcal/mol] : 0.02783 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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)=-16869.735 E(kin)=1200.754 temperature=74.460 | | Etotal =-18070.488 grad(E)=16.290 E(BOND)=1038.306 E(ANGL)=599.718 | | E(DIHE)=2829.771 E(IMPR)=133.515 E(VDW )=1289.719 E(ELEC)=-24031.347 | | E(HARM)=0.000 E(CDIH)=10.684 E(NCS )=0.000 E(NOE )=59.145 | | 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 754689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17292.000 E(kin)=1225.182 temperature=75.975 | | Etotal =-18517.182 grad(E)=14.105 E(BOND)=950.690 E(ANGL)=520.935 | | E(DIHE)=2826.336 E(IMPR)=108.872 E(VDW )=1311.520 E(ELEC)=-24295.929 | | E(HARM)=0.000 E(CDIH)=7.303 E(NCS )=0.000 E(NOE )=53.089 | | 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)=-17129.984 E(kin)=1260.832 temperature=78.186 | | Etotal =-18390.815 grad(E)=14.499 E(BOND)=918.646 E(ANGL)=525.590 | | E(DIHE)=2831.523 E(IMPR)=117.681 E(VDW )=1283.378 E(ELEC)=-24131.624 | | E(HARM)=0.000 E(CDIH)=8.209 E(NCS )=0.000 E(NOE )=55.781 | | 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 50 steps ----------------------- | E(kin)+E(total)=132.536 E(kin)=29.302 temperature=1.817 | | Etotal =114.051 grad(E)=0.480 E(BOND)=32.843 E(ANGL)=20.999 | | E(DIHE)=3.860 E(IMPR)=5.274 E(VDW )=11.011 E(ELEC)=91.547 | | E(HARM)=0.000 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=2.416 | | 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 754718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17376.992 E(kin)=1218.909 temperature=75.586 | | Etotal =-18595.901 grad(E)=13.597 E(BOND)=937.270 E(ANGL)=490.942 | | E(DIHE)=2819.101 E(IMPR)=111.390 E(VDW )=1409.760 E(ELEC)=-24426.984 | | E(HARM)=0.000 E(CDIH)=9.304 E(NCS )=0.000 E(NOE )=53.315 | | 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)=-17338.684 E(kin)=1219.457 temperature=75.620 | | Etotal =-18558.141 grad(E)=13.940 E(BOND)=907.894 E(ANGL)=499.377 | | E(DIHE)=2821.890 E(IMPR)=111.622 E(VDW )=1379.825 E(ELEC)=-24341.455 | | E(HARM)=0.000 E(CDIH)=8.786 E(NCS )=0.000 E(NOE )=53.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.492 E(kin)=14.210 temperature=0.881 | | Etotal =25.143 grad(E)=0.262 E(BOND)=26.805 E(ANGL)=13.408 | | E(DIHE)=3.670 E(IMPR)=4.194 E(VDW )=28.522 E(ELEC)=53.990 | | E(HARM)=0.000 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=1.993 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17234.334 E(kin)=1240.144 temperature=76.903 | | Etotal =-18474.478 grad(E)=14.219 E(BOND)=913.270 E(ANGL)=512.484 | | E(DIHE)=2826.707 E(IMPR)=114.651 E(VDW )=1331.602 E(ELEC)=-24236.540 | | E(HARM)=0.000 E(CDIH)=8.497 E(NCS )=0.000 E(NOE )=54.851 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.155 E(kin)=30.955 temperature=1.920 | | Etotal =117.556 grad(E)=0.477 E(BOND)=30.455 E(ANGL)=21.958 | | E(DIHE)=6.114 E(IMPR)=5.646 E(VDW )=52.848 E(ELEC)=129.055 | | E(HARM)=0.000 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=2.402 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17353.568 E(kin)=1226.550 temperature=76.060 | | Etotal =-18580.118 grad(E)=13.616 E(BOND)=895.521 E(ANGL)=473.437 | | E(DIHE)=2829.861 E(IMPR)=103.299 E(VDW )=1261.562 E(ELEC)=-24204.687 | | E(HARM)=0.000 E(CDIH)=7.791 E(NCS )=0.000 E(NOE )=53.097 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17364.641 E(kin)=1206.758 temperature=74.833 | | Etotal =-18571.399 grad(E)=13.876 E(BOND)=900.159 E(ANGL)=493.936 | | E(DIHE)=2825.069 E(IMPR)=111.962 E(VDW )=1344.984 E(ELEC)=-24308.928 | | E(HARM)=0.000 E(CDIH)=8.790 E(NCS )=0.000 E(NOE )=52.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.475 E(kin)=11.497 temperature=0.713 | | Etotal =14.924 grad(E)=0.231 E(BOND)=24.624 E(ANGL)=14.687 | | E(DIHE)=3.358 E(IMPR)=3.701 E(VDW )=55.703 E(ELEC)=71.957 | | E(HARM)=0.000 E(CDIH)=1.028 E(NCS )=0.000 E(NOE )=2.002 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17277.769 E(kin)=1229.016 temperature=76.213 | | Etotal =-18506.785 grad(E)=14.105 E(BOND)=908.899 E(ANGL)=506.301 | | E(DIHE)=2826.161 E(IMPR)=113.755 E(VDW )=1336.062 E(ELEC)=-24260.669 | | E(HARM)=0.000 E(CDIH)=8.595 E(NCS )=0.000 E(NOE )=54.111 | | 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 150 steps ----------------------- | E(kin)+E(total)=130.715 E(kin)=30.505 temperature=1.892 | | Etotal =106.652 grad(E)=0.442 E(BOND)=29.302 E(ANGL)=21.674 | | E(DIHE)=5.411 E(IMPR)=5.237 E(VDW )=54.185 E(ELEC)=118.295 | | E(HARM)=0.000 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=2.506 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17320.133 E(kin)=1196.878 temperature=74.220 | | Etotal =-18517.011 grad(E)=14.123 E(BOND)=936.808 E(ANGL)=506.896 | | E(DIHE)=2825.992 E(IMPR)=114.557 E(VDW )=1315.668 E(ELEC)=-24279.998 | | E(HARM)=0.000 E(CDIH)=8.594 E(NCS )=0.000 E(NOE )=54.473 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17346.880 E(kin)=1205.150 temperature=74.733 | | Etotal =-18552.030 grad(E)=13.922 E(BOND)=900.562 E(ANGL)=500.731 | | E(DIHE)=2828.777 E(IMPR)=110.463 E(VDW )=1275.249 E(ELEC)=-24230.790 | | E(HARM)=0.000 E(CDIH)=8.806 E(NCS )=0.000 E(NOE )=54.173 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.747 E(kin)=10.327 temperature=0.640 | | Etotal =18.394 grad(E)=0.128 E(BOND)=26.180 E(ANGL)=11.871 | | E(DIHE)=4.319 E(IMPR)=5.876 E(VDW )=19.301 E(ELEC)=32.206 | | E(HARM)=0.000 E(CDIH)=1.073 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17295.047 E(kin)=1223.049 temperature=75.843 | | Etotal =-18518.096 grad(E)=14.059 E(BOND)=906.815 E(ANGL)=504.909 | | E(DIHE)=2826.815 E(IMPR)=112.932 E(VDW )=1320.859 E(ELEC)=-24253.199 | | E(HARM)=0.000 E(CDIH)=8.648 E(NCS )=0.000 E(NOE )=54.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.265 E(kin)=28.834 temperature=1.788 | | Etotal =94.865 grad(E)=0.396 E(BOND)=28.781 E(ANGL)=19.834 | | E(DIHE)=5.282 E(IMPR)=5.589 E(VDW )=54.668 E(ELEC)=104.509 | | E(HARM)=0.000 E(CDIH)=0.990 E(NCS )=0.000 E(NOE )=2.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/ps] : 0.00172 0.00836 0.00025 ang. mom. [amu A/ps] : -5811.12650 65526.63073 4066.79629 kin. ener. [Kcal/mol] : 0.02356 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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)=-17717.105 E(kin)=799.906 temperature=49.603 | | Etotal =-18517.011 grad(E)=14.123 E(BOND)=936.808 E(ANGL)=506.896 | | E(DIHE)=2825.992 E(IMPR)=114.557 E(VDW )=1315.668 E(ELEC)=-24279.998 | | E(HARM)=0.000 E(CDIH)=8.594 E(NCS )=0.000 E(NOE )=54.473 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 757115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18158.625 E(kin)=823.495 temperature=51.066 | | Etotal =-18982.120 grad(E)=11.485 E(BOND)=823.627 E(ANGL)=407.718 | | E(DIHE)=2824.697 E(IMPR)=82.826 E(VDW )=1337.015 E(ELEC)=-24516.698 | | E(HARM)=0.000 E(CDIH)=7.008 E(NCS )=0.000 E(NOE )=51.688 | | 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)=-18002.347 E(kin)=860.172 temperature=53.341 | | Etotal =-18862.518 grad(E)=11.971 E(BOND)=819.369 E(ANGL)=425.560 | | E(DIHE)=2824.439 E(IMPR)=94.349 E(VDW )=1292.747 E(ELEC)=-24378.761 | | E(HARM)=0.000 E(CDIH)=7.757 E(NCS )=0.000 E(NOE )=52.022 | | 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)=135.772 E(kin)=32.828 temperature=2.036 | | Etotal =110.106 grad(E)=0.550 E(BOND)=31.716 E(ANGL)=23.554 | | E(DIHE)=2.108 E(IMPR)=8.297 E(VDW )=17.304 E(ELEC)=74.611 | | E(HARM)=0.000 E(CDIH)=0.788 E(NCS )=0.000 E(NOE )=1.325 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18237.405 E(kin)=799.806 temperature=49.597 | | Etotal =-19037.211 grad(E)=11.147 E(BOND)=834.589 E(ANGL)=402.047 | | E(DIHE)=2820.146 E(IMPR)=90.524 E(VDW )=1491.752 E(ELEC)=-24739.775 | | E(HARM)=0.000 E(CDIH)=9.365 E(NCS )=0.000 E(NOE )=54.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18202.112 E(kin)=815.103 temperature=50.546 | | Etotal =-19017.215 grad(E)=11.324 E(BOND)=806.851 E(ANGL)=403.350 | | E(DIHE)=2820.728 E(IMPR)=90.891 E(VDW )=1436.002 E(ELEC)=-24635.168 | | E(HARM)=0.000 E(CDIH)=8.285 E(NCS )=0.000 E(NOE )=51.845 | | 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)=22.961 E(kin)=11.600 temperature=0.719 | | Etotal =24.017 grad(E)=0.221 E(BOND)=23.792 E(ANGL)=8.396 | | E(DIHE)=2.236 E(IMPR)=3.713 E(VDW )=49.718 E(ELEC)=76.991 | | E(HARM)=0.000 E(CDIH)=1.000 E(NCS )=0.000 E(NOE )=1.663 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18102.229 E(kin)=837.638 temperature=51.943 | | Etotal =-18939.867 grad(E)=11.647 E(BOND)=813.110 E(ANGL)=414.455 | | E(DIHE)=2822.583 E(IMPR)=92.620 E(VDW )=1364.375 E(ELEC)=-24506.965 | | E(HARM)=0.000 E(CDIH)=8.021 E(NCS )=0.000 E(NOE )=51.934 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.489 E(kin)=33.375 temperature=2.070 | | Etotal =111.053 grad(E)=0.529 E(BOND)=28.725 E(ANGL)=20.880 | | E(DIHE)=2.857 E(IMPR)=6.656 E(VDW )=80.723 E(ELEC)=148.941 | | E(HARM)=0.000 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=1.506 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18216.505 E(kin)=810.639 temperature=50.269 | | Etotal =-19027.143 grad(E)=11.243 E(BOND)=814.147 E(ANGL)=413.392 | | E(DIHE)=2820.815 E(IMPR)=89.484 E(VDW )=1414.588 E(ELEC)=-24637.723 | | E(HARM)=0.000 E(CDIH)=5.919 E(NCS )=0.000 E(NOE )=52.235 | | 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)=-18227.995 E(kin)=804.187 temperature=49.869 | | Etotal =-19032.182 grad(E)=11.237 E(BOND)=803.030 E(ANGL)=410.234 | | E(DIHE)=2816.746 E(IMPR)=92.704 E(VDW )=1461.444 E(ELEC)=-24676.423 | | E(HARM)=0.000 E(CDIH)=8.191 E(NCS )=0.000 E(NOE )=51.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.906 E(kin)=6.957 temperature=0.431 | | Etotal =9.154 grad(E)=0.102 E(BOND)=23.275 E(ANGL)=6.094 | | E(DIHE)=2.280 E(IMPR)=2.620 E(VDW )=26.568 E(ELEC)=35.396 | | E(HARM)=0.000 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=2.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18144.151 E(kin)=826.487 temperature=51.252 | | Etotal =-18970.639 grad(E)=11.511 E(BOND)=809.750 E(ANGL)=413.048 | | E(DIHE)=2820.638 E(IMPR)=92.648 E(VDW )=1396.731 E(ELEC)=-24563.451 | | E(HARM)=0.000 E(CDIH)=8.077 E(NCS )=0.000 E(NOE )=51.920 | | 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 150 steps ----------------------- | E(kin)+E(total)=128.444 E(kin)=31.740 temperature=1.968 | | Etotal =100.715 grad(E)=0.477 E(BOND)=27.446 E(ANGL)=17.521 | | E(DIHE)=3.840 E(IMPR)=5.641 E(VDW )=81.690 E(ELEC)=146.928 | | E(HARM)=0.000 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=1.883 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18171.424 E(kin)=788.391 temperature=48.889 | | Etotal =-18959.815 grad(E)=11.601 E(BOND)=821.715 E(ANGL)=410.893 | | E(DIHE)=2824.621 E(IMPR)=95.864 E(VDW )=1390.585 E(ELEC)=-24569.729 | | E(HARM)=0.000 E(CDIH)=10.737 E(NCS )=0.000 E(NOE )=55.499 | | 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)=-18201.368 E(kin)=800.375 temperature=49.632 | | Etotal =-19001.743 grad(E)=11.313 E(BOND)=803.839 E(ANGL)=406.720 | | E(DIHE)=2824.111 E(IMPR)=92.689 E(VDW )=1377.883 E(ELEC)=-24566.190 | | E(HARM)=0.000 E(CDIH)=8.374 E(NCS )=0.000 E(NOE )=50.830 | | 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)=13.956 E(kin)=7.810 temperature=0.484 | | Etotal =18.285 grad(E)=0.128 E(BOND)=22.793 E(ANGL)=4.431 | | E(DIHE)=1.680 E(IMPR)=2.470 E(VDW )=13.023 E(ELEC)=27.664 | | E(HARM)=0.000 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=1.957 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18158.456 E(kin)=819.959 temperature=50.847 | | Etotal =-18978.415 grad(E)=11.461 E(BOND)=808.272 E(ANGL)=411.466 | | E(DIHE)=2821.506 E(IMPR)=92.658 E(VDW )=1392.019 E(ELEC)=-24564.135 | | E(HARM)=0.000 E(CDIH)=8.151 E(NCS )=0.000 E(NOE )=51.647 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.175 E(kin)=29.977 temperature=1.859 | | Etotal =88.728 grad(E)=0.427 E(BOND)=26.484 E(ANGL)=15.577 | | E(DIHE)=3.745 E(IMPR)=5.039 E(VDW )=71.512 E(ELEC)=127.999 | | E(HARM)=0.000 E(CDIH)=1.194 E(NCS )=0.000 E(NOE )=1.959 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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 5410 SELRPN: 979 atoms have been selected out of 5410 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 5410 SELRPN: 979 atoms have been selected out of 5410 SELRPN: 979 atoms have been selected out of 5410 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 SELRPN: 5410 atoms have been selected out of 5410 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 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 SELRPN: 10 atoms have been selected out of 5410 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 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 SELRPN: 7 atoms have been selected out of 5410 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 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 SELRPN: 12 atoms have been selected out of 5410 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 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 SELRPN: 5 atoms have been selected out of 5410 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 119 atoms have been selected out of 5410 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 SELRPN: 124 atoms have been selected out of 5410 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5410 atoms have been selected out of 5410 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= 16230 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/ps] : 0.00721 0.00300 -0.00090 ang. mom. [amu A/ps] : 46877.47217 38774.20161 8096.33252 kin. ener. [Kcal/mol] : 0.01996 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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)=-18564.809 E(kin)=395.006 temperature=24.495 | | Etotal =-18959.815 grad(E)=11.601 E(BOND)=821.715 E(ANGL)=410.893 | | E(DIHE)=2824.621 E(IMPR)=95.864 E(VDW )=1390.585 E(ELEC)=-24569.729 | | E(HARM)=0.000 E(CDIH)=10.737 E(NCS )=0.000 E(NOE )=55.499 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 762221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19023.089 E(kin)=421.393 temperature=26.131 | | Etotal =-19444.482 grad(E)=7.955 E(BOND)=714.059 E(ANGL)=316.769 | | E(DIHE)=2813.893 E(IMPR)=72.776 E(VDW )=1441.233 E(ELEC)=-24863.589 | | E(HARM)=0.000 E(CDIH)=7.159 E(NCS )=0.000 E(NOE )=53.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18856.461 E(kin)=459.215 temperature=28.477 | | Etotal =-19315.676 grad(E)=8.703 E(BOND)=720.462 E(ANGL)=336.473 | | E(DIHE)=2818.640 E(IMPR)=77.213 E(VDW )=1377.281 E(ELEC)=-24704.726 | | E(HARM)=0.000 E(CDIH)=7.976 E(NCS )=0.000 E(NOE )=51.004 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.766 E(kin)=31.661 temperature=1.963 | | Etotal =115.660 grad(E)=0.776 E(BOND)=18.134 E(ANGL)=20.466 | | E(DIHE)=3.342 E(IMPR)=5.079 E(VDW )=34.550 E(ELEC)=100.811 | | E(HARM)=0.000 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=2.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19075.945 E(kin)=402.218 temperature=24.942 | | Etotal =-19478.163 grad(E)=7.650 E(BOND)=727.338 E(ANGL)=305.834 | | E(DIHE)=2816.382 E(IMPR)=74.482 E(VDW )=1535.739 E(ELEC)=-24995.459 | | E(HARM)=0.000 E(CDIH)=6.798 E(NCS )=0.000 E(NOE )=50.724 | | 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)=-19057.130 E(kin)=409.012 temperature=25.363 | | Etotal =-19466.142 grad(E)=7.813 E(BOND)=707.299 E(ANGL)=315.846 | | E(DIHE)=2814.335 E(IMPR)=70.528 E(VDW )=1506.131 E(ELEC)=-24938.255 | | E(HARM)=0.000 E(CDIH)=7.349 E(NCS )=0.000 E(NOE )=50.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.100 E(kin)=8.298 temperature=0.515 | | Etotal =14.728 grad(E)=0.242 E(BOND)=11.076 E(ANGL)=6.169 | | E(DIHE)=1.541 E(IMPR)=1.789 E(VDW )=30.304 E(ELEC)=43.540 | | E(HARM)=0.000 E(CDIH)=0.497 E(NCS )=0.000 E(NOE )=1.300 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18956.795 E(kin)=434.114 temperature=26.920 | | Etotal =-19390.909 grad(E)=8.258 E(BOND)=713.880 E(ANGL)=326.159 | | E(DIHE)=2816.488 E(IMPR)=73.871 E(VDW )=1441.706 E(ELEC)=-24821.490 | | E(HARM)=0.000 E(CDIH)=7.662 E(NCS )=0.000 E(NOE )=50.814 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.734 E(kin)=34.143 temperature=2.117 | | Etotal =111.611 grad(E)=0.727 E(BOND)=16.404 E(ANGL)=18.298 | | E(DIHE)=3.377 E(IMPR)=5.067 E(VDW )=72.157 E(ELEC)=140.225 | | E(HARM)=0.000 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=1.825 | | 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 762902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19065.094 E(kin)=408.987 temperature=25.362 | | Etotal =-19474.080 grad(E)=7.664 E(BOND)=705.004 E(ANGL)=308.997 | | E(DIHE)=2817.927 E(IMPR)=67.642 E(VDW )=1453.776 E(ELEC)=-24882.881 | | E(HARM)=0.000 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=49.401 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19073.647 E(kin)=402.030 temperature=24.930 | | Etotal =-19475.677 grad(E)=7.741 E(BOND)=704.149 E(ANGL)=310.237 | | E(DIHE)=2815.906 E(IMPR)=70.305 E(VDW )=1503.005 E(ELEC)=-24935.931 | | E(HARM)=0.000 E(CDIH)=7.228 E(NCS )=0.000 E(NOE )=49.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.092 E(kin)=5.706 temperature=0.354 | | Etotal =7.517 grad(E)=0.170 E(BOND)=10.187 E(ANGL)=5.033 | | E(DIHE)=1.456 E(IMPR)=1.743 E(VDW )=29.780 E(ELEC)=35.986 | | E(HARM)=0.000 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=1.055 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18995.746 E(kin)=423.419 temperature=26.257 | | Etotal =-19419.165 grad(E)=8.086 E(BOND)=710.636 E(ANGL)=320.852 | | E(DIHE)=2816.294 E(IMPR)=72.682 E(VDW )=1462.139 E(ELEC)=-24859.637 | | E(HARM)=0.000 E(CDIH)=7.517 E(NCS )=0.000 E(NOE )=50.351 | | 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 150 steps ----------------------- | E(kin)+E(total)=128.188 E(kin)=31.886 temperature=1.977 | | Etotal =99.601 grad(E)=0.649 E(BOND)=15.331 E(ANGL)=16.971 | | E(DIHE)=2.896 E(IMPR)=4.577 E(VDW )=67.836 E(ELEC)=128.261 | | E(HARM)=0.000 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=1.738 | | 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 763325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19036.159 E(kin)=388.184 temperature=24.072 | | Etotal =-19424.342 grad(E)=8.226 E(BOND)=715.890 E(ANGL)=322.599 | | E(DIHE)=2817.787 E(IMPR)=71.998 E(VDW )=1420.139 E(ELEC)=-24830.908 | | E(HARM)=0.000 E(CDIH)=7.022 E(NCS )=0.000 E(NOE )=51.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19052.197 E(kin)=399.356 temperature=24.765 | | Etotal =-19451.554 grad(E)=7.843 E(BOND)=701.497 E(ANGL)=311.735 | | E(DIHE)=2817.200 E(IMPR)=69.097 E(VDW )=1421.030 E(ELEC)=-24829.661 | | E(HARM)=0.000 E(CDIH)=6.869 E(NCS )=0.000 E(NOE )=50.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.381 E(kin)=4.640 temperature=0.288 | | Etotal =10.351 grad(E)=0.161 E(BOND)=10.530 E(ANGL)=3.602 | | E(DIHE)=1.195 E(IMPR)=2.771 E(VDW )=12.265 E(ELEC)=18.589 | | E(HARM)=0.000 E(CDIH)=0.416 E(NCS )=0.000 E(NOE )=1.230 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19009.859 E(kin)=417.403 temperature=25.884 | | Etotal =-19427.262 grad(E)=8.025 E(BOND)=708.352 E(ANGL)=318.573 | | E(DIHE)=2816.520 E(IMPR)=71.786 E(VDW )=1451.862 E(ELEC)=-24852.143 | | E(HARM)=0.000 E(CDIH)=7.355 E(NCS )=0.000 E(NOE )=50.434 | | 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 200 steps ----------------------- | E(kin)+E(total)=113.751 E(kin)=29.606 temperature=1.836 | | Etotal =87.543 grad(E)=0.578 E(BOND)=14.821 E(ANGL)=15.324 | | E(DIHE)=2.608 E(IMPR)=4.477 E(VDW )=61.691 E(ELEC)=112.218 | | E(HARM)=0.000 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=1.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.56107 0.07621 -17.85564 velocity [A/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= 16230 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19424.342 grad(E)=8.226 E(BOND)=715.890 E(ANGL)=322.599 | | E(DIHE)=2817.787 E(IMPR)=71.998 E(VDW )=1420.139 E(ELEC)=-24830.908 | | E(HARM)=0.000 E(CDIH)=7.022 E(NCS )=0.000 E(NOE )=51.130 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-19432.437 grad(E)=7.965 E(BOND)=712.090 E(ANGL)=319.294 | | E(DIHE)=2817.765 E(IMPR)=71.225 E(VDW )=1420.010 E(ELEC)=-24830.939 | | E(HARM)=0.000 E(CDIH)=7.004 E(NCS )=0.000 E(NOE )=51.112 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-19493.478 grad(E)=5.802 E(BOND)=682.525 E(ANGL)=294.850 | | E(DIHE)=2817.623 E(IMPR)=65.990 E(VDW )=1418.933 E(ELEC)=-24831.223 | | E(HARM)=0.000 E(CDIH)=6.871 E(NCS )=0.000 E(NOE )=50.954 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-19553.218 grad(E)=4.738 E(BOND)=645.776 E(ANGL)=275.027 | | E(DIHE)=2817.623 E(IMPR)=65.900 E(VDW )=1416.963 E(ELEC)=-24831.912 | | E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=50.600 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-19566.367 grad(E)=7.928 E(BOND)=624.515 E(ANGL)=267.955 | | E(DIHE)=2817.052 E(IMPR)=83.866 E(VDW )=1414.864 E(ELEC)=-24831.683 | | E(HARM)=0.000 E(CDIH)=6.787 E(NCS )=0.000 E(NOE )=50.276 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-19578.467 grad(E)=4.271 E(BOND)=630.692 E(ANGL)=270.028 | | E(DIHE)=2817.252 E(IMPR)=62.485 E(VDW )=1415.670 E(ELEC)=-24831.776 | | E(HARM)=0.000 E(CDIH)=6.780 E(NCS )=0.000 E(NOE )=50.404 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-19607.923 grad(E)=2.434 E(BOND)=617.510 E(ANGL)=261.476 | | E(DIHE)=2817.041 E(IMPR)=56.967 E(VDW )=1413.881 E(ELEC)=-24831.769 | | E(HARM)=0.000 E(CDIH)=6.756 E(NCS )=0.000 E(NOE )=50.214 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-19614.786 grad(E)=2.786 E(BOND)=614.594 E(ANGL)=258.069 | | E(DIHE)=2816.963 E(IMPR)=57.815 E(VDW )=1412.658 E(ELEC)=-24831.764 | | E(HARM)=0.000 E(CDIH)=6.793 E(NCS )=0.000 E(NOE )=50.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-19624.665 grad(E)=3.975 E(BOND)=610.210 E(ANGL)=254.915 | | E(DIHE)=2817.142 E(IMPR)=59.305 E(VDW )=1410.761 E(ELEC)=-24833.810 | | E(HARM)=0.000 E(CDIH)=6.809 E(NCS )=0.000 E(NOE )=50.002 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-19626.140 grad(E)=2.827 E(BOND)=610.807 E(ANGL)=255.384 | | E(DIHE)=2817.063 E(IMPR)=55.814 E(VDW )=1411.242 E(ELEC)=-24833.268 | | E(HARM)=0.000 E(CDIH)=6.796 E(NCS )=0.000 E(NOE )=50.022 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-19639.945 grad(E)=2.235 E(BOND)=606.970 E(ANGL)=252.649 | | E(DIHE)=2816.886 E(IMPR)=53.726 E(VDW )=1409.496 E(ELEC)=-24836.510 | | E(HARM)=0.000 E(CDIH)=6.866 E(NCS )=0.000 E(NOE )=49.973 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-19640.618 grad(E)=2.742 E(BOND)=606.664 E(ANGL)=252.329 | | E(DIHE)=2816.858 E(IMPR)=55.018 E(VDW )=1409.047 E(ELEC)=-24837.400 | | E(HARM)=0.000 E(CDIH)=6.901 E(NCS )=0.000 E(NOE )=49.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-19658.033 grad(E)=1.770 E(BOND)=604.942 E(ANGL)=248.874 | | E(DIHE)=2815.863 E(IMPR)=52.240 E(VDW )=1406.775 E(ELEC)=-24843.592 | | E(HARM)=0.000 E(CDIH)=6.958 E(NCS )=0.000 E(NOE )=49.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-19659.497 grad(E)=2.213 E(BOND)=605.819 E(ANGL)=248.561 | | E(DIHE)=2815.558 E(IMPR)=53.628 E(VDW )=1406.007 E(ELEC)=-24845.967 | | E(HARM)=0.000 E(CDIH)=6.998 E(NCS )=0.000 E(NOE )=49.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-19673.592 grad(E)=2.252 E(BOND)=605.402 E(ANGL)=245.260 | | E(DIHE)=2815.480 E(IMPR)=53.893 E(VDW )=1403.342 E(ELEC)=-24853.881 | | E(HARM)=0.000 E(CDIH)=7.076 E(NCS )=0.000 E(NOE )=49.836 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-19673.899 grad(E)=2.610 E(BOND)=606.010 E(ANGL)=245.088 | | E(DIHE)=2815.493 E(IMPR)=54.863 E(VDW )=1402.936 E(ELEC)=-24855.226 | | E(HARM)=0.000 E(CDIH)=7.107 E(NCS )=0.000 E(NOE )=49.831 | | 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= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-19683.357 grad(E)=4.011 E(BOND)=607.939 E(ANGL)=242.965 | | E(DIHE)=2815.211 E(IMPR)=59.248 E(VDW )=1400.530 E(ELEC)=-24866.217 | | E(HARM)=0.000 E(CDIH)=7.136 E(NCS )=0.000 E(NOE )=49.831 | | 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= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-19684.619 grad(E)=2.912 E(BOND)=606.897 E(ANGL)=243.117 | | E(DIHE)=2815.271 E(IMPR)=55.508 E(VDW )=1401.069 E(ELEC)=-24863.419 | | E(HARM)=0.000 E(CDIH)=7.115 E(NCS )=0.000 E(NOE )=49.823 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-19698.660 grad(E)=1.854 E(BOND)=607.030 E(ANGL)=242.128 | | E(DIHE)=2814.820 E(IMPR)=53.474 E(VDW )=1399.735 E(ELEC)=-24872.797 | | E(HARM)=0.000 E(CDIH)=7.092 E(NCS )=0.000 E(NOE )=49.859 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-19700.157 grad(E)=2.346 E(BOND)=608.264 E(ANGL)=242.607 | | E(DIHE)=2814.670 E(IMPR)=54.996 E(VDW )=1399.297 E(ELEC)=-24877.002 | | E(HARM)=0.000 E(CDIH)=7.120 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= 0.0002 ----------------------- | Etotal =-19711.965 grad(E)=2.138 E(BOND)=608.963 E(ANGL)=242.159 | | E(DIHE)=2814.448 E(IMPR)=54.202 E(VDW )=1398.538 E(ELEC)=-24887.143 | | E(HARM)=0.000 E(CDIH)=6.941 E(NCS )=0.000 E(NOE )=49.927 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-19712.314 grad(E)=2.529 E(BOND)=609.666 E(ANGL)=242.337 | | E(DIHE)=2814.414 E(IMPR)=55.177 E(VDW )=1398.446 E(ELEC)=-24889.207 | | E(HARM)=0.000 E(CDIH)=6.914 E(NCS )=0.000 E(NOE )=49.939 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-19718.382 grad(E)=3.023 E(BOND)=614.367 E(ANGL)=242.207 | | E(DIHE)=2814.340 E(IMPR)=56.855 E(VDW )=1398.084 E(ELEC)=-24900.979 | | E(HARM)=0.000 E(CDIH)=6.824 E(NCS )=0.000 E(NOE )=49.920 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-19720.413 grad(E)=1.829 E(BOND)=611.943 E(ANGL)=241.797 | | E(DIHE)=2814.349 E(IMPR)=53.683 E(VDW )=1398.113 E(ELEC)=-24897.057 | | E(HARM)=0.000 E(CDIH)=6.838 E(NCS )=0.000 E(NOE )=49.921 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-19726.317 grad(E)=1.266 E(BOND)=611.774 E(ANGL)=240.846 | | E(DIHE)=2814.297 E(IMPR)=52.268 E(VDW )=1398.058 E(ELEC)=-24900.230 | | E(HARM)=0.000 E(CDIH)=6.846 E(NCS )=0.000 E(NOE )=49.823 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-19727.396 grad(E)=1.717 E(BOND)=612.421 E(ANGL)=240.680 | | E(DIHE)=2814.287 E(IMPR)=52.790 E(VDW )=1398.086 E(ELEC)=-24902.282 | | E(HARM)=0.000 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=49.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-19733.835 grad(E)=1.882 E(BOND)=611.196 E(ANGL)=239.674 | | E(DIHE)=2814.427 E(IMPR)=52.266 E(VDW )=1398.323 E(ELEC)=-24906.131 | | E(HARM)=0.000 E(CDIH)=6.898 E(NCS )=0.000 E(NOE )=49.511 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-19733.849 grad(E)=1.972 E(BOND)=611.196 E(ANGL)=239.662 | | E(DIHE)=2814.435 E(IMPR)=52.434 E(VDW )=1398.342 E(ELEC)=-24906.319 | | E(HARM)=0.000 E(CDIH)=6.901 E(NCS )=0.000 E(NOE )=49.499 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-19741.874 grad(E)=1.445 E(BOND)=609.247 E(ANGL)=239.022 | | E(DIHE)=2814.455 E(IMPR)=50.918 E(VDW )=1398.895 E(ELEC)=-24910.533 | | E(HARM)=0.000 E(CDIH)=6.868 E(NCS )=0.000 E(NOE )=49.254 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-19742.380 grad(E)=1.802 E(BOND)=609.129 E(ANGL)=239.173 | | E(DIHE)=2814.476 E(IMPR)=51.535 E(VDW )=1399.146 E(ELEC)=-24911.885 | | E(HARM)=0.000 E(CDIH)=6.863 E(NCS )=0.000 E(NOE )=49.182 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-19750.172 grad(E)=1.623 E(BOND)=607.504 E(ANGL)=238.522 | | E(DIHE)=2814.286 E(IMPR)=51.032 E(VDW )=1399.953 E(ELEC)=-24917.268 | | E(HARM)=0.000 E(CDIH)=6.742 E(NCS )=0.000 E(NOE )=49.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-19750.243 grad(E)=1.783 E(BOND)=607.557 E(ANGL)=238.569 | | E(DIHE)=2814.272 E(IMPR)=51.348 E(VDW )=1400.063 E(ELEC)=-24917.830 | | E(HARM)=0.000 E(CDIH)=6.733 E(NCS )=0.000 E(NOE )=49.046 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-19750.083 grad(E)=3.721 E(BOND)=607.428 E(ANGL)=237.964 | | E(DIHE)=2814.248 E(IMPR)=56.816 E(VDW )=1401.222 E(ELEC)=-24923.423 | | E(HARM)=0.000 E(CDIH)=6.649 E(NCS )=0.000 E(NOE )=49.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-19754.059 grad(E)=1.606 E(BOND)=606.819 E(ANGL)=237.940 | | E(DIHE)=2814.250 E(IMPR)=51.259 E(VDW )=1400.569 E(ELEC)=-24920.602 | | E(HARM)=0.000 E(CDIH)=6.683 E(NCS )=0.000 E(NOE )=49.024 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-19758.480 grad(E)=1.037 E(BOND)=605.963 E(ANGL)=237.250 | | E(DIHE)=2814.288 E(IMPR)=50.283 E(VDW )=1400.948 E(ELEC)=-24922.884 | | E(HARM)=0.000 E(CDIH)=6.675 E(NCS )=0.000 E(NOE )=48.997 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-19759.492 grad(E)=1.356 E(BOND)=605.986 E(ANGL)=237.168 | | E(DIHE)=2814.333 E(IMPR)=50.665 E(VDW )=1401.297 E(ELEC)=-24924.610 | | E(HARM)=0.000 E(CDIH)=6.687 E(NCS )=0.000 E(NOE )=48.982 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-19765.188 grad(E)=1.136 E(BOND)=605.226 E(ANGL)=236.321 | | E(DIHE)=2814.125 E(IMPR)=50.406 E(VDW )=1401.815 E(ELEC)=-24928.646 | | E(HARM)=0.000 E(CDIH)=6.635 E(NCS )=0.000 E(NOE )=48.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-19766.784 grad(E)=1.770 E(BOND)=605.702 E(ANGL)=236.309 | | E(DIHE)=2813.977 E(IMPR)=51.483 E(VDW )=1402.404 E(ELEC)=-24932.171 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=48.895 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-19769.071 grad(E)=3.011 E(BOND)=607.733 E(ANGL)=236.635 | | E(DIHE)=2813.546 E(IMPR)=55.055 E(VDW )=1404.070 E(ELEC)=-24941.581 | | E(HARM)=0.000 E(CDIH)=6.577 E(NCS )=0.000 E(NOE )=48.893 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-19771.108 grad(E)=1.633 E(BOND)=606.530 E(ANGL)=236.186 | | E(DIHE)=2813.705 E(IMPR)=51.442 E(VDW )=1403.319 E(ELEC)=-24937.765 | | E(HARM)=0.000 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=48.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-19776.274 grad(E)=1.103 E(BOND)=607.113 E(ANGL)=235.835 | | E(DIHE)=2813.460 E(IMPR)=50.861 E(VDW )=1404.206 E(ELEC)=-24943.257 | | E(HARM)=0.000 E(CDIH)=6.601 E(NCS )=0.000 E(NOE )=48.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-19777.294 grad(E)=1.482 E(BOND)=608.285 E(ANGL)=236.039 | | E(DIHE)=2813.318 E(IMPR)=51.595 E(VDW )=1404.905 E(ELEC)=-24946.992 | | E(HARM)=0.000 E(CDIH)=6.628 E(NCS )=0.000 E(NOE )=48.928 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-19782.163 grad(E)=1.565 E(BOND)=609.321 E(ANGL)=235.693 | | E(DIHE)=2813.096 E(IMPR)=51.274 E(VDW )=1406.417 E(ELEC)=-24953.666 | | E(HARM)=0.000 E(CDIH)=6.726 E(NCS )=0.000 E(NOE )=48.975 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-19782.173 grad(E)=1.495 E(BOND)=609.226 E(ANGL)=235.678 | | E(DIHE)=2813.104 E(IMPR)=51.158 E(VDW )=1406.345 E(ELEC)=-24953.378 | | E(HARM)=0.000 E(CDIH)=6.721 E(NCS )=0.000 E(NOE )=48.973 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-19784.937 grad(E)=2.321 E(BOND)=609.667 E(ANGL)=235.069 | | E(DIHE)=2813.027 E(IMPR)=52.290 E(VDW )=1408.095 E(ELEC)=-24958.914 | | E(HARM)=0.000 E(CDIH)=6.812 E(NCS )=0.000 E(NOE )=49.016 | | 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= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-19785.577 grad(E)=1.555 E(BOND)=609.264 E(ANGL)=235.095 | | E(DIHE)=2813.045 E(IMPR)=50.956 E(VDW )=1407.534 E(ELEC)=-24957.248 | | E(HARM)=0.000 E(CDIH)=6.777 E(NCS )=0.000 E(NOE )=49.000 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-19789.622 grad(E)=1.031 E(BOND)=609.530 E(ANGL)=234.473 | | E(DIHE)=2812.979 E(IMPR)=49.894 E(VDW )=1408.888 E(ELEC)=-24961.228 | | E(HARM)=0.000 E(CDIH)=6.826 E(NCS )=0.000 E(NOE )=49.016 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-19789.771 grad(E)=1.218 E(BOND)=609.805 E(ANGL)=234.450 | | E(DIHE)=2812.971 E(IMPR)=50.062 E(VDW )=1409.225 E(ELEC)=-24962.146 | | E(HARM)=0.000 E(CDIH)=6.841 E(NCS )=0.000 E(NOE )=49.022 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-19792.875 grad(E)=1.149 E(BOND)=610.043 E(ANGL)=234.012 | | E(DIHE)=2812.949 E(IMPR)=49.928 E(VDW )=1410.382 E(ELEC)=-24966.035 | | E(HARM)=0.000 E(CDIH)=6.819 E(NCS )=0.000 E(NOE )=49.028 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-19793.013 grad(E)=1.412 E(BOND)=610.254 E(ANGL)=233.992 | | E(DIHE)=2812.947 E(IMPR)=50.288 E(VDW )=1410.697 E(ELEC)=-24967.040 | | E(HARM)=0.000 E(CDIH)=6.818 E(NCS )=0.000 E(NOE )=49.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-19796.299 grad(E)=1.208 E(BOND)=610.711 E(ANGL)=234.088 | | E(DIHE)=2813.028 E(IMPR)=49.594 E(VDW )=1412.323 E(ELEC)=-24971.926 | | E(HARM)=0.000 E(CDIH)=6.825 E(NCS )=0.000 E(NOE )=49.058 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-19796.299 grad(E)=1.225 E(BOND)=610.727 E(ANGL)=234.096 | | E(DIHE)=2813.029 E(IMPR)=49.611 E(VDW )=1412.347 E(ELEC)=-24971.994 | | E(HARM)=0.000 E(CDIH)=6.825 E(NCS )=0.000 E(NOE )=49.058 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-19799.670 grad(E)=0.971 E(BOND)=609.548 E(ANGL)=233.694 | | E(DIHE)=2813.010 E(IMPR)=49.180 E(VDW )=1413.707 E(ELEC)=-24974.716 | | E(HARM)=0.000 E(CDIH)=6.816 E(NCS )=0.000 E(NOE )=49.091 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-19800.189 grad(E)=1.356 E(BOND)=609.227 E(ANGL)=233.721 | | E(DIHE)=2813.010 E(IMPR)=49.659 E(VDW )=1414.533 E(ELEC)=-24976.273 | | E(HARM)=0.000 E(CDIH)=6.821 E(NCS )=0.000 E(NOE )=49.114 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-19802.773 grad(E)=1.615 E(BOND)=607.722 E(ANGL)=233.501 | | E(DIHE)=2813.021 E(IMPR)=49.777 E(VDW )=1416.848 E(ELEC)=-24979.616 | | E(HARM)=0.000 E(CDIH)=6.787 E(NCS )=0.000 E(NOE )=49.187 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-19803.100 grad(E)=1.160 E(BOND)=607.900 E(ANGL)=233.427 | | E(DIHE)=2813.013 E(IMPR)=49.138 E(VDW )=1416.244 E(ELEC)=-24978.781 | | E(HARM)=0.000 E(CDIH)=6.792 E(NCS )=0.000 E(NOE )=49.166 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-19805.749 grad(E)=0.785 E(BOND)=606.968 E(ANGL)=233.101 | | E(DIHE)=2813.013 E(IMPR)=48.765 E(VDW )=1417.474 E(ELEC)=-24980.971 | | E(HARM)=0.000 E(CDIH)=6.723 E(NCS )=0.000 E(NOE )=49.177 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-19805.922 grad(E)=0.970 E(BOND)=606.842 E(ANGL)=233.113 | | E(DIHE)=2813.020 E(IMPR)=49.009 E(VDW )=1417.895 E(ELEC)=-24981.687 | | E(HARM)=0.000 E(CDIH)=6.704 E(NCS )=0.000 E(NOE )=49.182 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-19808.425 grad(E)=0.757 E(BOND)=606.907 E(ANGL)=233.229 | | E(DIHE)=2812.962 E(IMPR)=48.561 E(VDW )=1419.140 E(ELEC)=-24985.031 | | E(HARM)=0.000 E(CDIH)=6.663 E(NCS )=0.000 E(NOE )=49.144 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-19808.618 grad(E)=0.970 E(BOND)=607.150 E(ANGL)=233.416 | | E(DIHE)=2812.948 E(IMPR)=48.720 E(VDW )=1419.613 E(ELEC)=-24986.250 | | E(HARM)=0.000 E(CDIH)=6.652 E(NCS )=0.000 E(NOE )=49.133 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0004 ----------------------- | Etotal =-19810.166 grad(E)=1.892 E(BOND)=607.880 E(ANGL)=233.643 | | E(DIHE)=2812.927 E(IMPR)=49.967 E(VDW )=1421.344 E(ELEC)=-24991.622 | | E(HARM)=0.000 E(CDIH)=6.664 E(NCS )=0.000 E(NOE )=49.033 | | 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= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-19810.509 grad(E)=1.295 E(BOND)=607.525 E(ANGL)=233.480 | | E(DIHE)=2812.928 E(IMPR)=49.050 E(VDW )=1420.811 E(ELEC)=-24990.020 | | E(HARM)=0.000 E(CDIH)=6.656 E(NCS )=0.000 E(NOE )=49.061 | | 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= 63 ------ stepsize= 0.0001 ----------------------- | Etotal =-19812.963 grad(E)=0.801 E(BOND)=608.037 E(ANGL)=233.421 | | E(DIHE)=2812.938 E(IMPR)=48.650 E(VDW )=1422.031 E(ELEC)=-24993.698 | | E(HARM)=0.000 E(CDIH)=6.677 E(NCS )=0.000 E(NOE )=48.981 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-19813.202 grad(E)=1.000 E(BOND)=608.461 E(ANGL)=233.533 | | E(DIHE)=2812.948 E(IMPR)=48.900 E(VDW )=1422.572 E(ELEC)=-24995.256 | | E(HARM)=0.000 E(CDIH)=6.690 E(NCS )=0.000 E(NOE )=48.950 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-19815.503 grad(E)=0.729 E(BOND)=608.375 E(ANGL)=232.829 | | E(DIHE)=2812.916 E(IMPR)=48.990 E(VDW )=1423.658 E(ELEC)=-24997.811 | | E(HARM)=0.000 E(CDIH)=6.662 E(NCS )=0.000 E(NOE )=48.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-19816.041 grad(E)=1.035 E(BOND)=608.702 E(ANGL)=232.545 | | E(DIHE)=2812.908 E(IMPR)=49.555 E(VDW )=1424.537 E(ELEC)=-24999.773 | | E(HARM)=0.000 E(CDIH)=6.661 E(NCS )=0.000 E(NOE )=48.824 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-19816.345 grad(E)=2.121 E(BOND)=609.555 E(ANGL)=232.343 | | E(DIHE)=2812.888 E(IMPR)=51.272 E(VDW )=1426.731 E(ELEC)=-25004.510 | | E(HARM)=0.000 E(CDIH)=6.666 E(NCS )=0.000 E(NOE )=48.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0002 ----------------------- | Etotal =-19817.541 grad(E)=1.009 E(BOND)=608.953 E(ANGL)=232.309 | | E(DIHE)=2812.891 E(IMPR)=49.494 E(VDW )=1425.670 E(ELEC)=-25002.279 | | E(HARM)=0.000 E(CDIH)=6.660 E(NCS )=0.000 E(NOE )=48.761 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-19819.472 grad(E)=0.690 E(BOND)=609.216 E(ANGL)=232.426 | | E(DIHE)=2812.886 E(IMPR)=48.903 E(VDW )=1426.790 E(ELEC)=-25005.049 | | E(HARM)=0.000 E(CDIH)=6.656 E(NCS )=0.000 E(NOE )=48.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-19819.754 grad(E)=0.916 E(BOND)=609.587 E(ANGL)=232.629 | | E(DIHE)=2812.895 E(IMPR)=48.956 E(VDW )=1427.436 E(ELEC)=-25006.588 | | E(HARM)=0.000 E(CDIH)=6.660 E(NCS )=0.000 E(NOE )=48.670 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-19821.814 grad(E)=0.904 E(BOND)=610.159 E(ANGL)=232.804 | | E(DIHE)=2812.471 E(IMPR)=48.955 E(VDW )=1429.021 E(ELEC)=-25010.496 | | E(HARM)=0.000 E(CDIH)=6.678 E(NCS )=0.000 E(NOE )=48.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-19821.849 grad(E)=1.029 E(BOND)=610.311 E(ANGL)=232.874 | | E(DIHE)=2812.414 E(IMPR)=49.097 E(VDW )=1429.264 E(ELEC)=-25011.074 | | E(HARM)=0.000 E(CDIH)=6.682 E(NCS )=0.000 E(NOE )=48.582 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-19823.245 grad(E)=1.394 E(BOND)=610.692 E(ANGL)=232.731 | | E(DIHE)=2812.163 E(IMPR)=49.721 E(VDW )=1431.186 E(ELEC)=-25014.948 | | E(HARM)=0.000 E(CDIH)=6.699 E(NCS )=0.000 E(NOE )=48.510 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-19823.420 grad(E)=1.013 E(BOND)=610.508 E(ANGL)=232.709 | | E(DIHE)=2812.223 E(IMPR)=49.208 E(VDW )=1430.693 E(ELEC)=-25013.981 | | E(HARM)=0.000 E(CDIH)=6.692 E(NCS )=0.000 E(NOE )=48.527 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-19825.230 grad(E)=0.754 E(BOND)=610.167 E(ANGL)=232.345 | | E(DIHE)=2812.298 E(IMPR)=48.910 E(VDW )=1432.129 E(ELEC)=-25016.280 | | E(HARM)=0.000 E(CDIH)=6.715 E(NCS )=0.000 E(NOE )=48.485 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-19825.300 grad(E)=0.902 E(BOND)=610.176 E(ANGL)=232.319 | | E(DIHE)=2812.324 E(IMPR)=49.026 E(VDW )=1432.482 E(ELEC)=-25016.827 | | E(HARM)=0.000 E(CDIH)=6.724 E(NCS )=0.000 E(NOE )=48.475 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-19826.852 grad(E)=0.907 E(BOND)=609.373 E(ANGL)=232.006 | | E(DIHE)=2812.228 E(IMPR)=49.252 E(VDW )=1434.078 E(ELEC)=-25019.000 | | E(HARM)=0.000 E(CDIH)=6.739 E(NCS )=0.000 E(NOE )=48.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-19826.854 grad(E)=0.941 E(BOND)=609.354 E(ANGL)=232.001 | | E(DIHE)=2812.225 E(IMPR)=49.297 E(VDW )=1434.140 E(ELEC)=-25019.083 | | E(HARM)=0.000 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=48.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-19828.579 grad(E)=0.695 E(BOND)=608.610 E(ANGL)=231.992 | | E(DIHE)=2811.885 E(IMPR)=49.436 E(VDW )=1436.071 E(ELEC)=-25021.821 | | E(HARM)=0.000 E(CDIH)=6.745 E(NCS )=0.000 E(NOE )=48.502 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-19828.600 grad(E)=0.772 E(BOND)=608.570 E(ANGL)=232.022 | | E(DIHE)=2811.847 E(IMPR)=49.551 E(VDW )=1436.315 E(ELEC)=-25022.159 | | E(HARM)=0.000 E(CDIH)=6.748 E(NCS )=0.000 E(NOE )=48.507 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-19830.162 grad(E)=0.562 E(BOND)=608.205 E(ANGL)=232.260 | | E(DIHE)=2811.732 E(IMPR)=49.392 E(VDW )=1438.022 E(ELEC)=-25025.047 | | E(HARM)=0.000 E(CDIH)=6.735 E(NCS )=0.000 E(NOE )=48.539 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-19830.350 grad(E)=0.746 E(BOND)=608.207 E(ANGL)=232.497 | | E(DIHE)=2811.684 E(IMPR)=49.551 E(VDW )=1438.871 E(ELEC)=-25026.452 | | E(HARM)=0.000 E(CDIH)=6.736 E(NCS )=0.000 E(NOE )=48.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0004 ----------------------- | Etotal =-19831.288 grad(E)=1.378 E(BOND)=608.243 E(ANGL)=232.729 | | E(DIHE)=2811.703 E(IMPR)=49.977 E(VDW )=1441.403 E(ELEC)=-25030.668 | | E(HARM)=0.000 E(CDIH)=6.748 E(NCS )=0.000 E(NOE )=48.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-19831.496 grad(E)=0.941 E(BOND)=608.138 E(ANGL)=232.601 | | E(DIHE)=2811.695 E(IMPR)=49.529 E(VDW )=1440.637 E(ELEC)=-25029.410 | | E(HARM)=0.000 E(CDIH)=6.743 E(NCS )=0.000 E(NOE )=48.570 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-19832.835 grad(E)=0.688 E(BOND)=608.202 E(ANGL)=232.579 | | E(DIHE)=2811.612 E(IMPR)=49.220 E(VDW )=1442.511 E(ELEC)=-25032.303 | | E(HARM)=0.000 E(CDIH)=6.758 E(NCS )=0.000 E(NOE )=48.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-19832.874 grad(E)=0.805 E(BOND)=608.265 E(ANGL)=232.608 | | E(DIHE)=2811.597 E(IMPR)=49.296 E(VDW )=1442.898 E(ELEC)=-25032.890 | | E(HARM)=0.000 E(CDIH)=6.762 E(NCS )=0.000 E(NOE )=48.589 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-19834.291 grad(E)=0.616 E(BOND)=608.204 E(ANGL)=232.248 | | E(DIHE)=2811.409 E(IMPR)=49.179 E(VDW )=1444.704 E(ELEC)=-25035.431 | | E(HARM)=0.000 E(CDIH)=6.775 E(NCS )=0.000 E(NOE )=48.623 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-19834.565 grad(E)=0.877 E(BOND)=608.339 E(ANGL)=232.130 | | E(DIHE)=2811.289 E(IMPR)=49.440 E(VDW )=1445.943 E(ELEC)=-25037.142 | | E(HARM)=0.000 E(CDIH)=6.788 E(NCS )=0.000 E(NOE )=48.647 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-19835.183 grad(E)=1.467 E(BOND)=609.082 E(ANGL)=231.806 | | E(DIHE)=2811.163 E(IMPR)=50.372 E(VDW )=1449.014 E(ELEC)=-25042.114 | | E(HARM)=0.000 E(CDIH)=6.788 E(NCS )=0.000 E(NOE )=48.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-19835.600 grad(E)=0.831 E(BOND)=608.701 E(ANGL)=231.865 | | E(DIHE)=2811.209 E(IMPR)=49.533 E(VDW )=1447.809 E(ELEC)=-25040.187 | | E(HARM)=0.000 E(CDIH)=6.786 E(NCS )=0.000 E(NOE )=48.682 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-19836.868 grad(E)=0.534 E(BOND)=609.258 E(ANGL)=231.742 | | E(DIHE)=2811.191 E(IMPR)=49.389 E(VDW )=1449.462 E(ELEC)=-25043.366 | | E(HARM)=0.000 E(CDIH)=6.759 E(NCS )=0.000 E(NOE )=48.697 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-19837.065 grad(E)=0.693 E(BOND)=609.725 E(ANGL)=231.769 | | E(DIHE)=2811.184 E(IMPR)=49.571 E(VDW )=1450.431 E(ELEC)=-25045.199 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=48.707 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-19838.431 grad(E)=0.513 E(BOND)=610.322 E(ANGL)=231.621 | | E(DIHE)=2811.180 E(IMPR)=49.466 E(VDW )=1452.208 E(ELEC)=-25048.637 | | E(HARM)=0.000 E(CDIH)=6.722 E(NCS )=0.000 E(NOE )=48.687 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-19838.613 grad(E)=0.692 E(BOND)=610.807 E(ANGL)=231.646 | | E(DIHE)=2811.182 E(IMPR)=49.635 E(VDW )=1453.151 E(ELEC)=-25050.426 | | E(HARM)=0.000 E(CDIH)=6.713 E(NCS )=0.000 E(NOE )=48.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0004 ----------------------- | Etotal =-19839.897 grad(E)=0.991 E(BOND)=610.791 E(ANGL)=231.706 | | E(DIHE)=2811.068 E(IMPR)=49.553 E(VDW )=1455.927 E(ELEC)=-25054.371 | | E(HARM)=0.000 E(CDIH)=6.773 E(NCS )=0.000 E(NOE )=48.655 | | 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= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-19839.935 grad(E)=0.842 E(BOND)=610.737 E(ANGL)=231.662 | | E(DIHE)=2811.082 E(IMPR)=49.447 E(VDW )=1455.520 E(ELEC)=-25053.802 | | E(HARM)=0.000 E(CDIH)=6.763 E(NCS )=0.000 E(NOE )=48.658 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-19841.142 grad(E)=0.820 E(BOND)=610.596 E(ANGL)=231.696 | | E(DIHE)=2810.961 E(IMPR)=49.152 E(VDW )=1457.975 E(ELEC)=-25056.994 | | E(HARM)=0.000 E(CDIH)=6.820 E(NCS )=0.000 E(NOE )=48.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-19841.151 grad(E)=0.752 E(BOND)=610.586 E(ANGL)=231.680 | | E(DIHE)=2810.970 E(IMPR)=49.109 E(VDW )=1457.776 E(ELEC)=-25056.739 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=48.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-19842.390 grad(E)=0.628 E(BOND)=610.513 E(ANGL)=231.547 | | E(DIHE)=2810.926 E(IMPR)=49.002 E(VDW )=1459.651 E(ELEC)=-25059.472 | | E(HARM)=0.000 E(CDIH)=6.788 E(NCS )=0.000 E(NOE )=48.655 | | 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= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-19842.490 grad(E)=0.817 E(BOND)=610.583 E(ANGL)=231.563 | | E(DIHE)=2810.915 E(IMPR)=49.142 E(VDW )=1460.367 E(ELEC)=-25060.496 | | E(HARM)=0.000 E(CDIH)=6.780 E(NCS )=0.000 E(NOE )=48.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-19843.228 grad(E)=1.156 E(BOND)=610.833 E(ANGL)=231.520 | | E(DIHE)=2810.941 E(IMPR)=49.608 E(VDW )=1463.059 E(ELEC)=-25064.547 | | E(HARM)=0.000 E(CDIH)=6.706 E(NCS )=0.000 E(NOE )=48.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-19843.414 grad(E)=0.758 E(BOND)=610.689 E(ANGL)=231.489 | | E(DIHE)=2810.931 E(IMPR)=49.175 E(VDW )=1462.217 E(ELEC)=-25063.296 | | E(HARM)=0.000 E(CDIH)=6.727 E(NCS )=0.000 E(NOE )=48.653 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-19844.442 grad(E)=0.526 E(BOND)=610.561 E(ANGL)=231.348 | | E(DIHE)=2810.935 E(IMPR)=49.151 E(VDW )=1463.857 E(ELEC)=-25065.627 | | E(HARM)=0.000 E(CDIH)=6.686 E(NCS )=0.000 E(NOE )=48.645 | | 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= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-19844.535 grad(E)=0.673 E(BOND)=610.593 E(ANGL)=231.340 | | E(DIHE)=2810.942 E(IMPR)=49.314 E(VDW )=1464.526 E(ELEC)=-25066.566 | | E(HARM)=0.000 E(CDIH)=6.673 E(NCS )=0.000 E(NOE )=48.643 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-19845.544 grad(E)=0.631 E(BOND)=610.299 E(ANGL)=231.193 | | E(DIHE)=2810.915 E(IMPR)=49.295 E(VDW )=1466.361 E(ELEC)=-25068.952 | | E(HARM)=0.000 E(CDIH)=6.704 E(NCS )=0.000 E(NOE )=48.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-19845.567 grad(E)=0.730 E(BOND)=610.284 E(ANGL)=231.193 | | E(DIHE)=2810.912 E(IMPR)=49.375 E(VDW )=1466.682 E(ELEC)=-25069.363 | | E(HARM)=0.000 E(CDIH)=6.711 E(NCS )=0.000 E(NOE )=48.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-19846.291 grad(E)=0.957 E(BOND)=610.190 E(ANGL)=230.976 | | E(DIHE)=2810.839 E(IMPR)=49.775 E(VDW )=1468.873 E(ELEC)=-25072.366 | | E(HARM)=0.000 E(CDIH)=6.767 E(NCS )=0.000 E(NOE )=48.655 | | 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= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-19846.362 grad(E)=0.718 E(BOND)=610.175 E(ANGL)=231.001 | | E(DIHE)=2810.854 E(IMPR)=49.516 E(VDW )=1468.366 E(ELEC)=-25071.678 | | E(HARM)=0.000 E(CDIH)=6.753 E(NCS )=0.000 E(NOE )=48.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-19847.441 grad(E)=0.467 E(BOND)=610.343 E(ANGL)=230.886 | | E(DIHE)=2810.709 E(IMPR)=49.433 E(VDW )=1470.077 E(ELEC)=-25074.337 | | E(HARM)=0.000 E(CDIH)=6.780 E(NCS )=0.000 E(NOE )=48.667 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-19847.659 grad(E)=0.612 E(BOND)=610.636 E(ANGL)=230.917 | | E(DIHE)=2810.616 E(IMPR)=49.585 E(VDW )=1471.279 E(ELEC)=-25076.176 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=48.681 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-19848.781 grad(E)=0.682 E(BOND)=611.119 E(ANGL)=230.957 | | E(DIHE)=2810.519 E(IMPR)=49.673 E(VDW )=1473.612 E(ELEC)=-25080.112 | | E(HARM)=0.000 E(CDIH)=6.771 E(NCS )=0.000 E(NOE )=48.679 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-19848.823 grad(E)=0.830 E(BOND)=611.299 E(ANGL)=231.010 | | E(DIHE)=2810.498 E(IMPR)=49.791 E(VDW )=1474.166 E(ELEC)=-25081.034 | | E(HARM)=0.000 E(CDIH)=6.767 E(NCS )=0.000 E(NOE )=48.680 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-19849.398 grad(E)=1.084 E(BOND)=612.173 E(ANGL)=230.997 | | E(DIHE)=2810.409 E(IMPR)=50.106 E(VDW )=1477.114 E(ELEC)=-25085.642 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=48.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-19849.596 grad(E)=0.662 E(BOND)=611.815 E(ANGL)=230.963 | | E(DIHE)=2810.437 E(IMPR)=49.725 E(VDW )=1476.116 E(ELEC)=-25084.096 | | E(HARM)=0.000 E(CDIH)=6.752 E(NCS )=0.000 E(NOE )=48.691 | | 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= 115 ------ stepsize= 0.0001 ----------------------- | Etotal =-19850.379 grad(E)=0.472 E(BOND)=611.852 E(ANGL)=230.660 | | E(DIHE)=2810.384 E(IMPR)=49.645 E(VDW )=1477.358 E(ELEC)=-25085.742 | | E(HARM)=0.000 E(CDIH)=6.750 E(NCS )=0.000 E(NOE )=48.713 | | 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= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-19850.831 grad(E)=0.628 E(BOND)=612.161 E(ANGL)=230.371 | | E(DIHE)=2810.311 E(IMPR)=49.790 E(VDW )=1479.278 E(ELEC)=-25088.250 | | E(HARM)=0.000 E(CDIH)=6.760 E(NCS )=0.000 E(NOE )=48.748 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-19851.688 grad(E)=0.881 E(BOND)=612.199 E(ANGL)=230.085 | | E(DIHE)=2810.299 E(IMPR)=49.902 E(VDW )=1482.153 E(ELEC)=-25091.915 | | E(HARM)=0.000 E(CDIH)=6.766 E(NCS )=0.000 E(NOE )=48.823 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-19851.735 grad(E)=0.708 E(BOND)=612.145 E(ANGL)=230.112 | | E(DIHE)=2810.299 E(IMPR)=49.757 E(VDW )=1481.614 E(ELEC)=-25091.236 | | E(HARM)=0.000 E(CDIH)=6.764 E(NCS )=0.000 E(NOE )=48.808 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-19852.594 grad(E)=0.703 E(BOND)=612.201 E(ANGL)=230.153 | | E(DIHE)=2810.404 E(IMPR)=49.582 E(VDW )=1483.985 E(ELEC)=-25094.550 | | E(HARM)=0.000 E(CDIH)=6.769 E(NCS )=0.000 E(NOE )=48.862 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-19852.596 grad(E)=0.669 E(BOND)=612.189 E(ANGL)=230.145 | | E(DIHE)=2810.399 E(IMPR)=49.565 E(VDW )=1483.870 E(ELEC)=-25094.392 | | E(HARM)=0.000 E(CDIH)=6.768 E(NCS )=0.000 E(NOE )=48.859 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-19853.548 grad(E)=0.517 E(BOND)=612.301 E(ANGL)=230.296 | | E(DIHE)=2810.437 E(IMPR)=49.347 E(VDW )=1485.883 E(ELEC)=-25097.481 | | E(HARM)=0.000 E(CDIH)=6.795 E(NCS )=0.000 E(NOE )=48.876 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-19853.612 grad(E)=0.652 E(BOND)=612.401 E(ANGL)=230.389 | | E(DIHE)=2810.452 E(IMPR)=49.409 E(VDW )=1486.566 E(ELEC)=-25098.517 | | E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=48.882 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-19854.523 grad(E)=0.755 E(BOND)=612.418 E(ANGL)=230.370 | | E(DIHE)=2810.279 E(IMPR)=49.592 E(VDW )=1489.051 E(ELEC)=-25101.960 | | E(HARM)=0.000 E(CDIH)=6.849 E(NCS )=0.000 E(NOE )=48.879 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-19854.527 grad(E)=0.709 E(BOND)=612.404 E(ANGL)=230.363 | | E(DIHE)=2810.289 E(IMPR)=49.548 E(VDW )=1488.902 E(ELEC)=-25101.756 | | E(HARM)=0.000 E(CDIH)=6.846 E(NCS )=0.000 E(NOE )=48.879 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-19855.376 grad(E)=0.628 E(BOND)=612.301 E(ANGL)=230.274 | | E(DIHE)=2810.091 E(IMPR)=49.593 E(VDW )=1491.114 E(ELEC)=-25104.470 | | E(HARM)=0.000 E(CDIH)=6.868 E(NCS )=0.000 E(NOE )=48.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-19855.381 grad(E)=0.584 E(BOND)=612.294 E(ANGL)=230.271 | | E(DIHE)=2810.104 E(IMPR)=49.554 E(VDW )=1490.966 E(ELEC)=-25104.290 | | E(HARM)=0.000 E(CDIH)=6.866 E(NCS )=0.000 E(NOE )=48.854 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-19856.122 grad(E)=0.519 E(BOND)=612.015 E(ANGL)=230.211 | | E(DIHE)=2810.030 E(IMPR)=49.483 E(VDW )=1492.242 E(ELEC)=-25105.760 | | E(HARM)=0.000 E(CDIH)=6.840 E(NCS )=0.000 E(NOE )=48.816 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-19856.186 grad(E)=0.684 E(BOND)=611.970 E(ANGL)=230.225 | | E(DIHE)=2810.003 E(IMPR)=49.570 E(VDW )=1492.749 E(ELEC)=-25106.335 | | E(HARM)=0.000 E(CDIH)=6.832 E(NCS )=0.000 E(NOE )=48.801 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-19856.727 grad(E)=0.831 E(BOND)=611.917 E(ANGL)=230.512 | | E(DIHE)=2809.900 E(IMPR)=49.564 E(VDW )=1494.452 E(ELEC)=-25108.641 | | E(HARM)=0.000 E(CDIH)=6.814 E(NCS )=0.000 E(NOE )=48.755 | | 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-19856.793 grad(E)=0.602 E(BOND)=611.896 E(ANGL)=230.419 | | E(DIHE)=2809.925 E(IMPR)=49.429 E(VDW )=1494.027 E(ELEC)=-25108.072 | | E(HARM)=0.000 E(CDIH)=6.818 E(NCS )=0.000 E(NOE )=48.766 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-19857.478 grad(E)=0.421 E(BOND)=611.923 E(ANGL)=230.708 | | E(DIHE)=2809.835 E(IMPR)=49.255 E(VDW )=1494.983 E(ELEC)=-25109.759 | | E(HARM)=0.000 E(CDIH)=6.829 E(NCS )=0.000 E(NOE )=48.748 | | 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 764110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-19857.672 grad(E)=0.586 E(BOND)=612.060 E(ANGL)=231.044 | | E(DIHE)=2809.760 E(IMPR)=49.296 E(VDW )=1495.842 E(ELEC)=-25111.252 | | E(HARM)=0.000 E(CDIH)=6.845 E(NCS )=0.000 E(NOE )=48.733 | | 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-19858.359 grad(E)=0.780 E(BOND)=612.410 E(ANGL)=231.439 | | E(DIHE)=2809.660 E(IMPR)=49.307 E(VDW )=1497.559 E(ELEC)=-25114.319 | | E(HARM)=0.000 E(CDIH)=6.872 E(NCS )=0.000 E(NOE )=48.713 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-19858.381 grad(E)=0.657 E(BOND)=612.331 E(ANGL)=231.362 | | E(DIHE)=2809.674 E(IMPR)=49.230 E(VDW )=1497.299 E(ELEC)=-25113.860 | | E(HARM)=0.000 E(CDIH)=6.867 E(NCS )=0.000 E(NOE )=48.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-19859.052 grad(E)=0.616 E(BOND)=612.637 E(ANGL)=231.381 | | E(DIHE)=2809.644 E(IMPR)=49.192 E(VDW )=1498.747 E(ELEC)=-25116.206 | | E(HARM)=0.000 E(CDIH)=6.849 E(NCS )=0.000 E(NOE )=48.704 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-19859.054 grad(E)=0.583 E(BOND)=612.614 E(ANGL)=231.375 | | E(DIHE)=2809.645 E(IMPR)=49.171 E(VDW )=1498.672 E(ELEC)=-25116.085 | | E(HARM)=0.000 E(CDIH)=6.850 E(NCS )=0.000 E(NOE )=48.705 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-19859.799 grad(E)=0.387 E(BOND)=612.789 E(ANGL)=231.141 | | E(DIHE)=2809.653 E(IMPR)=49.078 E(VDW )=1499.729 E(ELEC)=-25117.705 | | E(HARM)=0.000 E(CDIH)=6.814 E(NCS )=0.000 E(NOE )=48.700 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-19859.961 grad(E)=0.513 E(BOND)=613.037 E(ANGL)=231.053 | | E(DIHE)=2809.663 E(IMPR)=49.169 E(VDW )=1500.510 E(ELEC)=-25118.882 | | E(HARM)=0.000 E(CDIH)=6.792 E(NCS )=0.000 E(NOE )=48.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-19860.786 grad(E)=0.478 E(BOND)=613.442 E(ANGL)=230.891 | | E(DIHE)=2809.775 E(IMPR)=49.124 E(VDW )=1501.961 E(ELEC)=-25121.518 | | E(HARM)=0.000 E(CDIH)=6.793 E(NCS )=0.000 E(NOE )=48.745 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-19860.811 grad(E)=0.566 E(BOND)=613.575 E(ANGL)=230.890 | | E(DIHE)=2809.799 E(IMPR)=49.167 E(VDW )=1502.261 E(ELEC)=-25122.054 | | E(HARM)=0.000 E(CDIH)=6.796 E(NCS )=0.000 E(NOE )=48.755 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-19860.851 grad(E)=1.276 E(BOND)=614.292 E(ANGL)=230.989 | | E(DIHE)=2809.883 E(IMPR)=49.675 E(VDW )=1504.029 E(ELEC)=-25125.345 | | E(HARM)=0.000 E(CDIH)=6.799 E(NCS )=0.000 E(NOE )=48.825 | | 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= 142 ------ stepsize= -0.0002 ----------------------- | Etotal =-19861.246 grad(E)=0.594 E(BOND)=613.887 E(ANGL)=230.904 | | E(DIHE)=2809.841 E(IMPR)=49.115 E(VDW )=1503.162 E(ELEC)=-25123.742 | | E(HARM)=0.000 E(CDIH)=6.797 E(NCS )=0.000 E(NOE )=48.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-19861.863 grad(E)=0.390 E(BOND)=614.053 E(ANGL)=230.900 | | E(DIHE)=2809.848 E(IMPR)=48.954 E(VDW )=1504.052 E(ELEC)=-25125.280 | | E(HARM)=0.000 E(CDIH)=6.782 E(NCS )=0.000 E(NOE )=48.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-19861.992 grad(E)=0.517 E(BOND)=614.274 E(ANGL)=230.957 | | E(DIHE)=2809.855 E(IMPR)=48.969 E(VDW )=1504.694 E(ELEC)=-25126.373 | | E(HARM)=0.000 E(CDIH)=6.776 E(NCS )=0.000 E(NOE )=48.856 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-19862.608 grad(E)=0.537 E(BOND)=614.028 E(ANGL)=230.829 | | E(DIHE)=2809.895 E(IMPR)=48.897 E(VDW )=1505.881 E(ELEC)=-25127.801 | | E(HARM)=0.000 E(CDIH)=6.760 E(NCS )=0.000 E(NOE )=48.902 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-19862.614 grad(E)=0.591 E(BOND)=614.015 E(ANGL)=230.824 | | E(DIHE)=2809.899 E(IMPR)=48.925 E(VDW )=1506.009 E(ELEC)=-25127.952 | | E(HARM)=0.000 E(CDIH)=6.759 E(NCS )=0.000 E(NOE )=48.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-19863.202 grad(E)=0.562 E(BOND)=613.698 E(ANGL)=230.663 | | E(DIHE)=2809.927 E(IMPR)=48.883 E(VDW )=1507.342 E(ELEC)=-25129.415 | | E(HARM)=0.000 E(CDIH)=6.764 E(NCS )=0.000 E(NOE )=48.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-19863.203 grad(E)=0.532 E(BOND)=613.708 E(ANGL)=230.667 | | E(DIHE)=2809.925 E(IMPR)=48.866 E(VDW )=1507.272 E(ELEC)=-25129.339 | | E(HARM)=0.000 E(CDIH)=6.763 E(NCS )=0.000 E(NOE )=48.936 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-19863.808 grad(E)=0.437 E(BOND)=613.605 E(ANGL)=230.646 | | E(DIHE)=2809.916 E(IMPR)=48.807 E(VDW )=1508.255 E(ELEC)=-25130.742 | | E(HARM)=0.000 E(CDIH)=6.778 E(NCS )=0.000 E(NOE )=48.928 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-19863.855 grad(E)=0.564 E(BOND)=613.611 E(ANGL)=230.667 | | E(DIHE)=2809.914 E(IMPR)=48.879 E(VDW )=1508.619 E(ELEC)=-25131.254 | | E(HARM)=0.000 E(CDIH)=6.784 E(NCS )=0.000 E(NOE )=48.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-19864.261 grad(E)=0.767 E(BOND)=613.659 E(ANGL)=230.834 | | E(DIHE)=2809.844 E(IMPR)=49.120 E(VDW )=1509.922 E(ELEC)=-25133.333 | | E(HARM)=0.000 E(CDIH)=6.793 E(NCS )=0.000 E(NOE )=48.900 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-19864.328 grad(E)=0.536 E(BOND)=613.614 E(ANGL)=230.767 | | E(DIHE)=2809.863 E(IMPR)=48.934 E(VDW )=1509.563 E(ELEC)=-25132.765 | | E(HARM)=0.000 E(CDIH)=6.790 E(NCS )=0.000 E(NOE )=48.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-19864.879 grad(E)=0.381 E(BOND)=613.500 E(ANGL)=230.840 | | E(DIHE)=2809.786 E(IMPR)=48.927 E(VDW )=1510.373 E(ELEC)=-25133.986 | | E(HARM)=0.000 E(CDIH)=6.783 E(NCS )=0.000 E(NOE )=48.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-19864.928 grad(E)=0.488 E(BOND)=613.502 E(ANGL)=230.898 | | E(DIHE)=2809.757 E(IMPR)=49.012 E(VDW )=1510.699 E(ELEC)=-25134.469 | | E(HARM)=0.000 E(CDIH)=6.781 E(NCS )=0.000 E(NOE )=48.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-19865.368 grad(E)=0.637 E(BOND)=613.266 E(ANGL)=230.852 | | E(DIHE)=2809.755 E(IMPR)=49.068 E(VDW )=1511.564 E(ELEC)=-25135.559 | | E(HARM)=0.000 E(CDIH)=6.784 E(NCS )=0.000 E(NOE )=48.902 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-19865.373 grad(E)=0.573 E(BOND)=613.280 E(ANGL)=230.850 | | E(DIHE)=2809.755 E(IMPR)=49.032 E(VDW )=1511.478 E(ELEC)=-25135.452 | | E(HARM)=0.000 E(CDIH)=6.784 E(NCS )=0.000 E(NOE )=48.901 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-19865.870 grad(E)=0.405 E(BOND)=613.183 E(ANGL)=230.747 | | E(DIHE)=2809.787 E(IMPR)=48.910 E(VDW )=1512.202 E(ELEC)=-25136.401 | | E(HARM)=0.000 E(CDIH)=6.792 E(NCS )=0.000 E(NOE )=48.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-19865.877 grad(E)=0.452 E(BOND)=613.184 E(ANGL)=230.743 | | E(DIHE)=2809.792 E(IMPR)=48.928 E(VDW )=1512.299 E(ELEC)=-25136.526 | | E(HARM)=0.000 E(CDIH)=6.794 E(NCS )=0.000 E(NOE )=48.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-19866.358 grad(E)=0.318 E(BOND)=613.326 E(ANGL)=230.673 | | E(DIHE)=2809.770 E(IMPR)=48.892 E(VDW )=1512.752 E(ELEC)=-25137.450 | | E(HARM)=0.000 E(CDIH)=6.791 E(NCS )=0.000 E(NOE )=48.889 | | 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= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-19866.556 grad(E)=0.441 E(BOND)=613.626 E(ANGL)=230.673 | | E(DIHE)=2809.748 E(IMPR)=48.975 E(VDW )=1513.294 E(ELEC)=-25138.533 | | E(HARM)=0.000 E(CDIH)=6.793 E(NCS )=0.000 E(NOE )=48.868 | | 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= 161 ------ stepsize= 0.0004 ----------------------- | Etotal =-19867.121 grad(E)=0.524 E(BOND)=614.178 E(ANGL)=230.860 | | E(DIHE)=2809.620 E(IMPR)=49.236 E(VDW )=1514.147 E(ELEC)=-25140.751 | | E(HARM)=0.000 E(CDIH)=6.762 E(NCS )=0.000 E(NOE )=48.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-19867.130 grad(E)=0.463 E(BOND)=614.095 E(ANGL)=230.826 | | E(DIHE)=2809.633 E(IMPR)=49.174 E(VDW )=1514.051 E(ELEC)=-25140.505 | | E(HARM)=0.000 E(CDIH)=6.764 E(NCS )=0.000 E(NOE )=48.831 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-19867.535 grad(E)=0.711 E(BOND)=614.253 E(ANGL)=231.092 | | E(DIHE)=2809.568 E(IMPR)=49.334 E(VDW )=1514.678 E(ELEC)=-25141.993 | | E(HARM)=0.000 E(CDIH)=6.725 E(NCS )=0.000 E(NOE )=48.808 | | 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= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-19867.573 grad(E)=0.539 E(BOND)=614.190 E(ANGL)=231.013 | | E(DIHE)=2809.582 E(IMPR)=49.217 E(VDW )=1514.533 E(ELEC)=-25141.655 | | E(HARM)=0.000 E(CDIH)=6.733 E(NCS )=0.000 E(NOE )=48.813 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-19868.015 grad(E)=0.483 E(BOND)=614.096 E(ANGL)=231.063 | | E(DIHE)=2809.526 E(IMPR)=49.188 E(VDW )=1514.998 E(ELEC)=-25142.383 | | E(HARM)=0.000 E(CDIH)=6.706 E(NCS )=0.000 E(NOE )=48.791 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-19868.015 grad(E)=0.482 E(BOND)=614.096 E(ANGL)=231.063 | | E(DIHE)=2809.526 E(IMPR)=49.187 E(VDW )=1514.997 E(ELEC)=-25142.381 | | E(HARM)=0.000 E(CDIH)=6.706 E(NCS )=0.000 E(NOE )=48.791 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-19868.491 grad(E)=0.347 E(BOND)=613.925 E(ANGL)=230.865 | | E(DIHE)=2809.458 E(IMPR)=49.139 E(VDW )=1515.369 E(ELEC)=-25142.707 | | E(HARM)=0.000 E(CDIH)=6.707 E(NCS )=0.000 E(NOE )=48.753 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-19868.562 grad(E)=0.469 E(BOND)=613.888 E(ANGL)=230.791 | | E(DIHE)=2809.421 E(IMPR)=49.202 E(VDW )=1515.582 E(ELEC)=-25142.888 | | E(HARM)=0.000 E(CDIH)=6.709 E(NCS )=0.000 E(NOE )=48.732 | | 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= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-19868.773 grad(E)=0.842 E(BOND)=613.879 E(ANGL)=230.704 | | E(DIHE)=2809.317 E(IMPR)=49.402 E(VDW )=1516.117 E(ELEC)=-25143.608 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=48.670 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-19868.889 grad(E)=0.498 E(BOND)=613.854 E(ANGL)=230.717 | | E(DIHE)=2809.355 E(IMPR)=49.187 E(VDW )=1515.915 E(ELEC)=-25143.341 | | E(HARM)=0.000 E(CDIH)=6.732 E(NCS )=0.000 E(NOE )=48.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-19869.335 grad(E)=0.327 E(BOND)=613.884 E(ANGL)=230.795 | | E(DIHE)=2809.280 E(IMPR)=49.036 E(VDW )=1516.223 E(ELEC)=-25143.976 | | E(HARM)=0.000 E(CDIH)=6.757 E(NCS )=0.000 E(NOE )=48.666 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-19869.404 grad(E)=0.427 E(BOND)=613.959 E(ANGL)=230.877 | | E(DIHE)=2809.239 E(IMPR)=49.032 E(VDW )=1516.406 E(ELEC)=-25144.342 | | E(HARM)=0.000 E(CDIH)=6.775 E(NCS )=0.000 E(NOE )=48.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-19869.849 grad(E)=0.420 E(BOND)=613.888 E(ANGL)=231.007 | | E(DIHE)=2809.141 E(IMPR)=49.045 E(VDW )=1516.704 E(ELEC)=-25145.058 | | E(HARM)=0.000 E(CDIH)=6.755 E(NCS )=0.000 E(NOE )=48.670 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-19869.863 grad(E)=0.501 E(BOND)=613.893 E(ANGL)=231.048 | | E(DIHE)=2809.120 E(IMPR)=49.091 E(VDW )=1516.768 E(ELEC)=-25145.210 | | E(HARM)=0.000 E(CDIH)=6.752 E(NCS )=0.000 E(NOE )=48.674 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-19870.262 grad(E)=0.465 E(BOND)=613.785 E(ANGL)=231.034 | | E(DIHE)=2809.053 E(IMPR)=49.146 E(VDW )=1517.111 E(ELEC)=-25145.833 | | E(HARM)=0.000 E(CDIH)=6.726 E(NCS )=0.000 E(NOE )=48.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-19870.269 grad(E)=0.407 E(BOND)=613.786 E(ANGL)=231.028 | | E(DIHE)=2809.060 E(IMPR)=49.108 E(VDW )=1517.070 E(ELEC)=-25145.761 | | E(HARM)=0.000 E(CDIH)=6.728 E(NCS )=0.000 E(NOE )=48.711 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-19870.647 grad(E)=0.315 E(BOND)=613.643 E(ANGL)=230.718 | | E(DIHE)=2809.073 E(IMPR)=49.108 E(VDW )=1517.272 E(ELEC)=-25145.916 | | E(HARM)=0.000 E(CDIH)=6.725 E(NCS )=0.000 E(NOE )=48.729 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-19870.724 grad(E)=0.453 E(BOND)=613.604 E(ANGL)=230.540 | | E(DIHE)=2809.084 E(IMPR)=49.184 E(VDW )=1517.417 E(ELEC)=-25146.021 | | E(HARM)=0.000 E(CDIH)=6.726 E(NCS )=0.000 E(NOE )=48.742 | | 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-19870.908 grad(E)=0.777 E(BOND)=613.697 E(ANGL)=230.227 | | E(DIHE)=2809.082 E(IMPR)=49.420 E(VDW )=1517.758 E(ELEC)=-25146.595 | | E(HARM)=0.000 E(CDIH)=6.722 E(NCS )=0.000 E(NOE )=48.781 | | 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= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-19871.009 grad(E)=0.457 E(BOND)=613.637 E(ANGL)=230.326 | | E(DIHE)=2809.082 E(IMPR)=49.210 E(VDW )=1517.629 E(ELEC)=-25146.383 | | E(HARM)=0.000 E(CDIH)=6.723 E(NCS )=0.000 E(NOE )=48.766 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-19871.398 grad(E)=0.308 E(BOND)=613.798 E(ANGL)=230.294 | | E(DIHE)=2809.062 E(IMPR)=49.170 E(VDW )=1517.819 E(ELEC)=-25147.046 | | E(HARM)=0.000 E(CDIH)=6.709 E(NCS )=0.000 E(NOE )=48.797 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-19871.457 grad(E)=0.406 E(BOND)=613.937 E(ANGL)=230.307 | | E(DIHE)=2809.052 E(IMPR)=49.220 E(VDW )=1517.930 E(ELEC)=-25147.422 | | E(HARM)=0.000 E(CDIH)=6.703 E(NCS )=0.000 E(NOE )=48.816 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-19871.841 grad(E)=0.418 E(BOND)=614.201 E(ANGL)=230.397 | | E(DIHE)=2808.960 E(IMPR)=49.252 E(VDW )=1518.129 E(ELEC)=-25148.338 | | E(HARM)=0.000 E(CDIH)=6.697 E(NCS )=0.000 E(NOE )=48.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-19871.844 grad(E)=0.455 E(BOND)=614.232 E(ANGL)=230.411 | | E(DIHE)=2808.952 E(IMPR)=49.272 E(VDW )=1518.147 E(ELEC)=-25148.420 | | E(HARM)=0.000 E(CDIH)=6.697 E(NCS )=0.000 E(NOE )=48.865 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-19872.135 grad(E)=0.537 E(BOND)=614.374 E(ANGL)=230.541 | | E(DIHE)=2808.819 E(IMPR)=49.259 E(VDW )=1518.387 E(ELEC)=-25149.129 | | E(HARM)=0.000 E(CDIH)=6.710 E(NCS )=0.000 E(NOE )=48.904 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-19872.154 grad(E)=0.422 E(BOND)=614.331 E(ANGL)=230.505 | | E(DIHE)=2808.845 E(IMPR)=49.214 E(VDW )=1518.338 E(ELEC)=-25148.989 | | E(HARM)=0.000 E(CDIH)=6.707 E(NCS )=0.000 E(NOE )=48.896 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-19872.521 grad(E)=0.281 E(BOND)=614.208 E(ANGL)=230.511 | | E(DIHE)=2808.786 E(IMPR)=49.052 E(VDW )=1518.505 E(ELEC)=-25149.214 | | E(HARM)=0.000 E(CDIH)=6.710 E(NCS )=0.000 E(NOE )=48.923 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-19872.574 grad(E)=0.369 E(BOND)=614.185 E(ANGL)=230.542 | | E(DIHE)=2808.755 E(IMPR)=49.031 E(VDW )=1518.600 E(ELEC)=-25149.338 | | E(HARM)=0.000 E(CDIH)=6.713 E(NCS )=0.000 E(NOE )=48.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-19872.975 grad(E)=0.326 E(BOND)=614.153 E(ANGL)=230.571 | | E(DIHE)=2808.656 E(IMPR)=49.083 E(VDW )=1518.712 E(ELEC)=-25149.817 | | E(HARM)=0.000 E(CDIH)=6.682 E(NCS )=0.000 E(NOE )=48.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-19873.002 grad(E)=0.418 E(BOND)=614.179 E(ANGL)=230.603 | | E(DIHE)=2808.624 E(IMPR)=49.142 E(VDW )=1518.752 E(ELEC)=-25149.978 | | E(HARM)=0.000 E(CDIH)=6.674 E(NCS )=0.000 E(NOE )=49.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-19873.120 grad(E)=0.794 E(BOND)=614.429 E(ANGL)=230.720 | | E(DIHE)=2808.554 E(IMPR)=49.478 E(VDW )=1518.776 E(ELEC)=-25150.815 | | E(HARM)=0.000 E(CDIH)=6.663 E(NCS )=0.000 E(NOE )=49.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-19873.250 grad(E)=0.426 E(BOND)=614.297 E(ANGL)=230.653 | | E(DIHE)=2808.582 E(IMPR)=49.207 E(VDW )=1518.764 E(ELEC)=-25150.465 | | E(HARM)=0.000 E(CDIH)=6.667 E(NCS )=0.000 E(NOE )=49.044 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-19873.573 grad(E)=0.294 E(BOND)=614.371 E(ANGL)=230.651 | | E(DIHE)=2808.558 E(IMPR)=49.199 E(VDW )=1518.748 E(ELEC)=-25150.864 | | E(HARM)=0.000 E(CDIH)=6.677 E(NCS )=0.000 E(NOE )=49.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-19873.606 grad(E)=0.379 E(BOND)=614.435 E(ANGL)=230.670 | | E(DIHE)=2808.548 E(IMPR)=49.248 E(VDW )=1518.742 E(ELEC)=-25151.035 | | E(HARM)=0.000 E(CDIH)=6.683 E(NCS )=0.000 E(NOE )=49.105 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-19873.902 grad(E)=0.398 E(BOND)=614.228 E(ANGL)=230.519 | | E(DIHE)=2808.506 E(IMPR)=49.298 E(VDW )=1518.735 E(ELEC)=-25151.007 | | E(HARM)=0.000 E(CDIH)=6.690 E(NCS )=0.000 E(NOE )=49.131 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-19873.902 grad(E)=0.422 E(BOND)=614.219 E(ANGL)=230.512 | | E(DIHE)=2808.503 E(IMPR)=49.311 E(VDW )=1518.735 E(ELEC)=-25151.005 | | E(HARM)=0.000 E(CDIH)=6.690 E(NCS )=0.000 E(NOE )=49.132 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-19874.174 grad(E)=0.426 E(BOND)=613.892 E(ANGL)=230.357 | | E(DIHE)=2808.485 E(IMPR)=49.344 E(VDW )=1518.705 E(ELEC)=-25150.764 | | E(HARM)=0.000 E(CDIH)=6.672 E(NCS )=0.000 E(NOE )=49.135 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-19874.176 grad(E)=0.392 E(BOND)=613.913 E(ANGL)=230.366 | | E(DIHE)=2808.487 E(IMPR)=49.327 E(VDW )=1518.707 E(ELEC)=-25150.783 | | E(HARM)=0.000 E(CDIH)=6.674 E(NCS )=0.000 E(NOE )=49.135 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-19874.495 grad(E)=0.270 E(BOND)=613.738 E(ANGL)=230.351 | | E(DIHE)=2808.501 E(IMPR)=49.222 E(VDW )=1518.659 E(ELEC)=-25150.726 | | E(HARM)=0.000 E(CDIH)=6.642 E(NCS )=0.000 E(NOE )=49.118 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-19874.539 grad(E)=0.358 E(BOND)=613.682 E(ANGL)=230.365 | | E(DIHE)=2808.510 E(IMPR)=49.225 E(VDW )=1518.636 E(ELEC)=-25150.693 | | E(HARM)=0.000 E(CDIH)=6.626 E(NCS )=0.000 E(NOE )=49.110 | | 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 | ------------------------------------------------------------------------------- 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 NOEPRI: RMS diff. = 0.026, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.026, #(violat.> 0.3)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.3)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.948 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.238 E(NOE)= 2.827 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.379 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.239 E(NOE)= 2.850 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.238 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.278 E(NOE)= 3.865 NOEPRI: RMS diff. = 0.026, #(violat.> 0.2)= 3 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.2)= 3 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (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 6 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.914 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.114 E(NOE)= 0.655 ========== 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)= 0.500 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.946 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.146 E(NOE)= 1.063 ========== 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)= 0.898 ========== 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)= 0.712 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.948 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.238 E(NOE)= 2.827 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.400 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.160 E(NOE)= 1.275 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.379 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.239 E(NOE)= 2.850 ========== spectrum 1 restraint 91 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.268 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.158 E(NOE)= 1.255 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.357 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.147 E(NOE)= 1.079 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.574 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.124 E(NOE)= 0.765 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.572 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.122 E(NOE)= 0.743 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.477 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.177 E(NOE)= 1.574 ========== spectrum 1 restraint 135 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.512 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.122 E(NOE)= 0.743 ========== spectrum 1 restraint 140 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.215 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.135 E(NOE)= 0.910 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.461 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.161 E(NOE)= 1.304 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.238 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.278 E(NOE)= 3.865 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.455 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.185 E(NOE)= 1.714 ========== spectrum 1 restraint 204 ========== set-i-atoms 114 GLU HA set-j-atoms 117 SER HN R= 3.281 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.141 E(NOE)= 0.991 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.319 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.149 E(NOE)= 1.114 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.915 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.145 E(NOE)= 1.048 ========== spectrum 1 restraint 264 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.929 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.159 E(NOE)= 1.267 ========== spectrum 1 restraint 341 ========== set-i-atoms 98 LEU HN set-j-atoms 98 LEU HG R= 4.127 NOE= 0.00 (- 0.00/+ 4.01) Delta= -0.117 E(NOE)= 0.684 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.474 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.114 E(NOE)= 0.648 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.814 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.114 E(NOE)= 0.648 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.557 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.137 E(NOE)= 0.938 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.639 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.159 E(NOE)= 1.257 ========== spectrum 1 restraint 766 ========== set-i-atoms 21 CYS HB1 set-j-atoms 23 THR HN R= 3.862 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.102 E(NOE)= 0.522 ========== spectrum 1 restraint 779 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB2 R= 3.490 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.130 E(NOE)= 0.841 ========== spectrum 1 restraint 783 ========== 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)= 0.944 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.914 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.154 E(NOE)= 1.186 ========== spectrum 1 restraint 811 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.199 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.159 E(NOE)= 1.267 NOEPRI: RMS diff. = 0.026, #(violat.> 0.1)= 32 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.1)= 32 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 32.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.259817E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 45 PHE C 46 THR N 46 THR CA 46 THR C Dihedral= -160.511 Energy= 0.009 C= 1.000 Equil= -139.000 Delta= 5.511 Range= 16.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.767 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.766744 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.270 1.329 -0.059 0.862 250.000 ( 97 N | 97 CA ) 1.395 1.458 -0.063 0.984 250.000 ( 98 N | 98 CA ) 1.398 1.458 -0.060 0.907 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.183904E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 N | 3 CA | 3 HA ) 100.445 108.051 -7.605 0.881 50.000 ( 3 N | 3 CA | 3 CB ) 116.818 110.476 6.342 3.063 250.000 ( 3 HA | 3 CA | 3 C ) 101.208 108.991 -7.783 0.923 50.000 ( 5 HE2 | 5 NE2 | 5 CE1 ) 118.019 125.190 -7.170 0.783 50.000 ( 13 HN | 13 N | 13 CA ) 114.218 119.237 -5.018 0.384 50.000 ( 13 N | 13 CA | 13 C ) 105.723 111.140 -5.417 2.235 250.000 ( 31 HN | 31 N | 31 CA ) 112.796 119.237 -6.440 0.632 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.669 109.283 -5.615 0.480 50.000 ( 30 C | 31 N | 31 HN ) 125.448 119.249 6.199 0.585 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.253 108.693 5.560 0.471 50.000 ( 94 CA | 94 CB | 94 HB ) 103.126 108.278 -5.152 0.404 50.000 ( 98 CA | 98 CB | 98 CG ) 121.437 116.039 5.399 2.220 250.000 ( 100 N | 100 CA | 100 HA ) 102.012 108.051 -6.039 0.555 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.967 109.283 -5.317 0.431 50.000 ( 121 HN | 121 N | 121 CA ) 111.422 119.237 -7.815 0.930 50.000 ( 121 CA | 121 CB | 121 HB1 ) 114.639 109.283 5.356 0.437 50.000 ( 121 CA | 121 CB | 121 HB2 ) 100.459 109.283 -8.824 1.186 50.000 ( 120 C | 121 N | 121 HN ) 125.041 119.249 5.792 0.511 50.000 ( 123 HN | 123 N | 123 CA ) 112.914 119.237 -6.322 0.609 50.000 ( 123 CB | 123 CG | 123 HG ) 101.202 109.249 -8.047 0.986 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.065 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06456 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) 167.699 180.000 12.301 4.609 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) 174.330 180.000 5.670 0.979 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 174.109 180.000 5.891 1.057 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 174.002 180.000 5.998 1.096 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.947 180.000 5.053 0.778 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.906 180.000 -5.094 0.790 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 174.151 180.000 5.849 1.042 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 7 RMS deviation= 1.071 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.07100 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 7.00000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 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_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 5410 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5410 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 11048 exclusions, 5050 interactions(1-4) and 5998 GB exclusions NBONDS: found 206184 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4497.114 grad(E)=2.544 E(BOND)=57.386 E(ANGL)=185.185 | | E(DIHE)=561.702 E(IMPR)=49.225 E(VDW )=-585.219 E(ELEC)=-4821.128 | | E(HARM)=0.000 E(CDIH)=6.626 E(NCS )=0.000 E(NOE )=49.110 | | 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 | ------------------------------------------------------------------------------- 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 5410 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/refined_input/refined_10.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= 5410 current= 0 HEAP: maximum use= 2642432 current use= 822672 X-PLOR: total CPU time= 3138.6099 s X-PLOR: entry time at 01:14:05 11-Sep-04 X-PLOR: exit time at 02:06:25 11-Sep-04