XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 10-Sep-04 16:32:16 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_11.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_11.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_11.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_11.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g51030/9valid/c84/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:10-Sep-04 16:24:09 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g51030/9valid/c84/analyzed_input/analyzed_11.p" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 954.407 COOR>REMARK E-NOE_restraints: 75.2387 COOR>REMARK E-CDIH_restraints: 5.26767 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 3.201642E-02 COOR>REMARK RMS-CDIH_restraints: 0.683646 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 1 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 1 1 1 5 35 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:10-Sep-04 16:23:07 created by user: COOR>ATOM 1 HA MET 1 1.783 -0.867 -1.819 1.00 0.00 COOR>ATOM 2 CB MET 1 1.743 1.265 -2.040 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: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 37.157000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.376000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 3.101000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -58.384000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.464000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -49.744000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1984(MAXA= 36000) NBOND= 2000(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 136(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2632(MAXA= 36000) NBOND= 2432(MAXB= 36000) NTHETA= 3830(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2077(MAXA= 36000) NBOND= 2062(MAXB= 36000) NTHETA= 3645(MAXT= 36000) NGRP= 167(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2725(MAXA= 36000) NBOND= 2494(MAXB= 36000) NTHETA= 3861(MAXT= 36000) NGRP= 383(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2101(MAXA= 36000) NBOND= 2078(MAXB= 36000) NTHETA= 3653(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2749(MAXA= 36000) NBOND= 2510(MAXB= 36000) NTHETA= 3869(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2101(MAXA= 36000) NBOND= 2078(MAXB= 36000) NTHETA= 3653(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2749(MAXA= 36000) NBOND= 2510(MAXB= 36000) NTHETA= 3869(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2101(MAXA= 36000) NBOND= 2078(MAXB= 36000) NTHETA= 3653(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2749(MAXA= 36000) NBOND= 2510(MAXB= 36000) NTHETA= 3869(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2239(MAXA= 36000) NBOND= 2170(MAXB= 36000) NTHETA= 3699(MAXT= 36000) NGRP= 221(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2887(MAXA= 36000) NBOND= 2602(MAXB= 36000) NTHETA= 3915(MAXT= 36000) NGRP= 437(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2431(MAXA= 36000) NBOND= 2298(MAXB= 36000) NTHETA= 3763(MAXT= 36000) NGRP= 285(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3079(MAXA= 36000) NBOND= 2730(MAXB= 36000) NTHETA= 3979(MAXT= 36000) NGRP= 501(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2596(MAXA= 36000) NBOND= 2408(MAXB= 36000) NTHETA= 3818(MAXT= 36000) NGRP= 340(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3244(MAXA= 36000) NBOND= 2840(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 556(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2596(MAXA= 36000) NBOND= 2408(MAXB= 36000) NTHETA= 3818(MAXT= 36000) NGRP= 340(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3244(MAXA= 36000) NBOND= 2840(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 556(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2596(MAXA= 36000) NBOND= 2408(MAXB= 36000) NTHETA= 3818(MAXT= 36000) NGRP= 340(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3244(MAXA= 36000) NBOND= 2840(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 556(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2617(MAXA= 36000) NBOND= 2422(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 347(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3265(MAXA= 36000) NBOND= 2854(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 563(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2686(MAXA= 36000) NBOND= 2468(MAXB= 36000) NTHETA= 3848(MAXT= 36000) NGRP= 370(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3334(MAXA= 36000) NBOND= 2900(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 586(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2758(MAXA= 36000) NBOND= 2516(MAXB= 36000) NTHETA= 3872(MAXT= 36000) NGRP= 394(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3406(MAXA= 36000) NBOND= 2948(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 610(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2803(MAXA= 36000) NBOND= 2546(MAXB= 36000) NTHETA= 3887(MAXT= 36000) NGRP= 409(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3451(MAXA= 36000) NBOND= 2978(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 625(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2803(MAXA= 36000) NBOND= 2546(MAXB= 36000) NTHETA= 3887(MAXT= 36000) NGRP= 409(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3451(MAXA= 36000) NBOND= 2978(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 625(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2803(MAXA= 36000) NBOND= 2546(MAXB= 36000) NTHETA= 3887(MAXT= 36000) NGRP= 409(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3451(MAXA= 36000) NBOND= 2978(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 625(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2803(MAXA= 36000) NBOND= 2546(MAXB= 36000) NTHETA= 3887(MAXT= 36000) NGRP= 409(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3451(MAXA= 36000) NBOND= 2978(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 625(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2926(MAXA= 36000) NBOND= 2628(MAXB= 36000) NTHETA= 3928(MAXT= 36000) NGRP= 450(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3574(MAXA= 36000) NBOND= 3060(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 666(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3067(MAXA= 36000) NBOND= 2722(MAXB= 36000) NTHETA= 3975(MAXT= 36000) NGRP= 497(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3715(MAXA= 36000) NBOND= 3154(MAXB= 36000) NTHETA= 4191(MAXT= 36000) NGRP= 713(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3067(MAXA= 36000) NBOND= 2722(MAXB= 36000) NTHETA= 3975(MAXT= 36000) NGRP= 497(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3715(MAXA= 36000) NBOND= 3154(MAXB= 36000) NTHETA= 4191(MAXT= 36000) NGRP= 713(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3067(MAXA= 36000) NBOND= 2722(MAXB= 36000) NTHETA= 3975(MAXT= 36000) NGRP= 497(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3715(MAXA= 36000) NBOND= 3154(MAXB= 36000) NTHETA= 4191(MAXT= 36000) NGRP= 713(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3067(MAXA= 36000) NBOND= 2722(MAXB= 36000) NTHETA= 3975(MAXT= 36000) NGRP= 497(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3715(MAXA= 36000) NBOND= 3154(MAXB= 36000) NTHETA= 4191(MAXT= 36000) NGRP= 713(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3085(MAXA= 36000) NBOND= 2734(MAXB= 36000) NTHETA= 3981(MAXT= 36000) NGRP= 503(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3733(MAXA= 36000) NBOND= 3166(MAXB= 36000) NTHETA= 4197(MAXT= 36000) NGRP= 719(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3091(MAXA= 36000) NBOND= 2738(MAXB= 36000) NTHETA= 3983(MAXT= 36000) NGRP= 505(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3739(MAXA= 36000) NBOND= 3170(MAXB= 36000) NTHETA= 4199(MAXT= 36000) NGRP= 721(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3091(MAXA= 36000) NBOND= 2738(MAXB= 36000) NTHETA= 3983(MAXT= 36000) NGRP= 505(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3739(MAXA= 36000) NBOND= 3170(MAXB= 36000) NTHETA= 4199(MAXT= 36000) NGRP= 721(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3271(MAXA= 36000) NBOND= 2858(MAXB= 36000) NTHETA= 4043(MAXT= 36000) NGRP= 565(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3919(MAXA= 36000) NBOND= 3290(MAXB= 36000) NTHETA= 4259(MAXT= 36000) NGRP= 781(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3451(MAXA= 36000) NBOND= 2978(MAXB= 36000) NTHETA= 4103(MAXT= 36000) NGRP= 625(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4099(MAXA= 36000) NBOND= 3410(MAXB= 36000) NTHETA= 4319(MAXT= 36000) NGRP= 841(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3640(MAXA= 36000) NBOND= 3104(MAXB= 36000) NTHETA= 4166(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4288(MAXA= 36000) NBOND= 3536(MAXB= 36000) NTHETA= 4382(MAXT= 36000) NGRP= 904(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3640(MAXA= 36000) NBOND= 3104(MAXB= 36000) NTHETA= 4166(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4288(MAXA= 36000) NBOND= 3536(MAXB= 36000) NTHETA= 4382(MAXT= 36000) NGRP= 904(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3640(MAXA= 36000) NBOND= 3104(MAXB= 36000) NTHETA= 4166(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4288(MAXA= 36000) NBOND= 3536(MAXB= 36000) NTHETA= 4382(MAXT= 36000) NGRP= 904(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3805(MAXA= 36000) NBOND= 3214(MAXB= 36000) NTHETA= 4221(MAXT= 36000) NGRP= 743(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4453(MAXA= 36000) NBOND= 3646(MAXB= 36000) NTHETA= 4437(MAXT= 36000) NGRP= 959(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3826(MAXA= 36000) NBOND= 3228(MAXB= 36000) NTHETA= 4228(MAXT= 36000) NGRP= 750(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4474(MAXA= 36000) NBOND= 3660(MAXB= 36000) NTHETA= 4444(MAXT= 36000) NGRP= 966(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4033(MAXA= 36000) NBOND= 3366(MAXB= 36000) NTHETA= 4297(MAXT= 36000) NGRP= 819(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4681(MAXA= 36000) NBOND= 3798(MAXB= 36000) NTHETA= 4513(MAXT= 36000) NGRP= 1035(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4036(MAXA= 36000) NBOND= 3368(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 820(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4684(MAXA= 36000) NBOND= 3800(MAXB= 36000) NTHETA= 4514(MAXT= 36000) NGRP= 1036(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4036(MAXA= 36000) NBOND= 3368(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 820(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4684(MAXA= 36000) NBOND= 3800(MAXB= 36000) NTHETA= 4514(MAXT= 36000) NGRP= 1036(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4138(MAXA= 36000) NBOND= 3436(MAXB= 36000) NTHETA= 4332(MAXT= 36000) NGRP= 854(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4786(MAXA= 36000) NBOND= 3868(MAXB= 36000) NTHETA= 4548(MAXT= 36000) NGRP= 1070(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4330(MAXA= 36000) NBOND= 3564(MAXB= 36000) NTHETA= 4396(MAXT= 36000) NGRP= 918(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4978(MAXA= 36000) NBOND= 3996(MAXB= 36000) NTHETA= 4612(MAXT= 36000) NGRP= 1134(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4633(MAXA= 36000) NBOND= 3766(MAXB= 36000) NTHETA= 4497(MAXT= 36000) NGRP= 1019(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5281(MAXA= 36000) NBOND= 4198(MAXB= 36000) NTHETA= 4713(MAXT= 36000) NGRP= 1235(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4741(MAXA= 36000) NBOND= 3838(MAXB= 36000) NTHETA= 4533(MAXT= 36000) NGRP= 1055(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5389(MAXA= 36000) NBOND= 4270(MAXB= 36000) NTHETA= 4749(MAXT= 36000) NGRP= 1271(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4741(MAXA= 36000) NBOND= 3838(MAXB= 36000) NTHETA= 4533(MAXT= 36000) NGRP= 1055(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5389(MAXA= 36000) NBOND= 4270(MAXB= 36000) NTHETA= 4749(MAXT= 36000) NGRP= 1271(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4741(MAXA= 36000) NBOND= 3838(MAXB= 36000) NTHETA= 4533(MAXT= 36000) NGRP= 1055(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5389(MAXA= 36000) NBOND= 4270(MAXB= 36000) NTHETA= 4749(MAXT= 36000) NGRP= 1271(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4741(MAXA= 36000) NBOND= 3838(MAXB= 36000) NTHETA= 4533(MAXT= 36000) NGRP= 1055(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5389(MAXA= 36000) NBOND= 4270(MAXB= 36000) NTHETA= 4749(MAXT= 36000) NGRP= 1271(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4882(MAXA= 36000) NBOND= 3932(MAXB= 36000) NTHETA= 4580(MAXT= 36000) NGRP= 1102(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5530(MAXA= 36000) NBOND= 4364(MAXB= 36000) NTHETA= 4796(MAXT= 36000) NGRP= 1318(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5023(MAXA= 36000) NBOND= 4026(MAXB= 36000) NTHETA= 4627(MAXT= 36000) NGRP= 1149(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5671(MAXA= 36000) NBOND= 4458(MAXB= 36000) NTHETA= 4843(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5023(MAXA= 36000) NBOND= 4026(MAXB= 36000) NTHETA= 4627(MAXT= 36000) NGRP= 1149(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5671(MAXA= 36000) NBOND= 4458(MAXB= 36000) NTHETA= 4843(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5023(MAXA= 36000) NBOND= 4026(MAXB= 36000) NTHETA= 4627(MAXT= 36000) NGRP= 1149(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5671(MAXA= 36000) NBOND= 4458(MAXB= 36000) NTHETA= 4843(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5023(MAXA= 36000) NBOND= 4026(MAXB= 36000) NTHETA= 4627(MAXT= 36000) NGRP= 1149(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5671(MAXA= 36000) NBOND= 4458(MAXB= 36000) NTHETA= 4843(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5023(MAXA= 36000) NBOND= 4026(MAXB= 36000) NTHETA= 4627(MAXT= 36000) NGRP= 1149(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5671(MAXA= 36000) NBOND= 4458(MAXB= 36000) NTHETA= 4843(MAXT= 36000) NGRP= 1365(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5026(MAXA= 36000) NBOND= 4028(MAXB= 36000) NTHETA= 4628(MAXT= 36000) NGRP= 1150(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5674(MAXA= 36000) NBOND= 4460(MAXB= 36000) NTHETA= 4844(MAXT= 36000) NGRP= 1366(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5026(MAXA= 36000) NBOND= 4028(MAXB= 36000) NTHETA= 4628(MAXT= 36000) NGRP= 1150(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5674(MAXA= 36000) NBOND= 4460(MAXB= 36000) NTHETA= 4844(MAXT= 36000) NGRP= 1366(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5101(MAXA= 36000) NBOND= 4078(MAXB= 36000) NTHETA= 4653(MAXT= 36000) NGRP= 1175(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5749(MAXA= 36000) NBOND= 4510(MAXB= 36000) NTHETA= 4869(MAXT= 36000) NGRP= 1391(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5278(MAXA= 36000) NBOND= 4196(MAXB= 36000) NTHETA= 4712(MAXT= 36000) NGRP= 1234(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5926(MAXA= 36000) NBOND= 4628(MAXB= 36000) NTHETA= 4928(MAXT= 36000) NGRP= 1450(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5374(MAXA= 36000) NBOND= 4260(MAXB= 36000) NTHETA= 4744(MAXT= 36000) NGRP= 1266(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6022(MAXA= 36000) NBOND= 4692(MAXB= 36000) NTHETA= 4960(MAXT= 36000) NGRP= 1482(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5374(MAXA= 36000) NBOND= 4260(MAXB= 36000) NTHETA= 4744(MAXT= 36000) NGRP= 1266(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6022(MAXA= 36000) NBOND= 4692(MAXB= 36000) NTHETA= 4960(MAXT= 36000) NGRP= 1482(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5374(MAXA= 36000) NBOND= 4260(MAXB= 36000) NTHETA= 4744(MAXT= 36000) NGRP= 1266(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6022(MAXA= 36000) NBOND= 4692(MAXB= 36000) NTHETA= 4960(MAXT= 36000) NGRP= 1482(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5497(MAXA= 36000) NBOND= 4342(MAXB= 36000) NTHETA= 4785(MAXT= 36000) NGRP= 1307(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6145(MAXA= 36000) NBOND= 4774(MAXB= 36000) NTHETA= 5001(MAXT= 36000) NGRP= 1523(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5716(MAXA= 36000) NBOND= 4488(MAXB= 36000) NTHETA= 4858(MAXT= 36000) NGRP= 1380(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6364(MAXA= 36000) NBOND= 4920(MAXB= 36000) NTHETA= 5074(MAXT= 36000) NGRP= 1596(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5887(MAXA= 36000) NBOND= 4602(MAXB= 36000) NTHETA= 4915(MAXT= 36000) NGRP= 1437(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6535(MAXA= 36000) NBOND= 5034(MAXB= 36000) NTHETA= 5131(MAXT= 36000) NGRP= 1653(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5887(MAXA= 36000) NBOND= 4602(MAXB= 36000) NTHETA= 4915(MAXT= 36000) NGRP= 1437(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6535(MAXA= 36000) NBOND= 5034(MAXB= 36000) NTHETA= 5131(MAXT= 36000) NGRP= 1653(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5887(MAXA= 36000) NBOND= 4602(MAXB= 36000) NTHETA= 4915(MAXT= 36000) NGRP= 1437(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6535(MAXA= 36000) NBOND= 5034(MAXB= 36000) NTHETA= 5131(MAXT= 36000) NGRP= 1653(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 4916(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 5132(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5980(MAXA= 36000) NBOND= 4664(MAXB= 36000) NTHETA= 4946(MAXT= 36000) NGRP= 1468(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6628(MAXA= 36000) NBOND= 5096(MAXB= 36000) NTHETA= 5162(MAXT= 36000) NGRP= 1684(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6088(MAXA= 36000) NBOND= 4736(MAXB= 36000) NTHETA= 4982(MAXT= 36000) NGRP= 1504(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6736(MAXA= 36000) NBOND= 5168(MAXB= 36000) NTHETA= 5198(MAXT= 36000) NGRP= 1720(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6088(MAXA= 36000) NBOND= 4736(MAXB= 36000) NTHETA= 4982(MAXT= 36000) NGRP= 1504(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6736(MAXA= 36000) NBOND= 5168(MAXB= 36000) NTHETA= 5198(MAXT= 36000) NGRP= 1720(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6088(MAXA= 36000) NBOND= 4736(MAXB= 36000) NTHETA= 4982(MAXT= 36000) NGRP= 1504(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6736(MAXA= 36000) NBOND= 5168(MAXB= 36000) NTHETA= 5198(MAXT= 36000) NGRP= 1720(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6088(MAXA= 36000) NBOND= 4736(MAXB= 36000) NTHETA= 4982(MAXT= 36000) NGRP= 1504(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6736(MAXA= 36000) NBOND= 5168(MAXB= 36000) NTHETA= 5198(MAXT= 36000) NGRP= 1720(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6088(MAXA= 36000) NBOND= 4736(MAXB= 36000) NTHETA= 4982(MAXT= 36000) NGRP= 1504(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6736(MAXA= 36000) NBOND= 5168(MAXB= 36000) NTHETA= 5198(MAXT= 36000) NGRP= 1720(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6091(MAXA= 36000) NBOND= 4738(MAXB= 36000) NTHETA= 4983(MAXT= 36000) NGRP= 1505(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6739(MAXA= 36000) NBOND= 5170(MAXB= 36000) NTHETA= 5199(MAXT= 36000) NGRP= 1721(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6091(MAXA= 36000) NBOND= 4738(MAXB= 36000) NTHETA= 4983(MAXT= 36000) NGRP= 1505(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6739(MAXA= 36000) NBOND= 5170(MAXB= 36000) NTHETA= 5199(MAXT= 36000) NGRP= 1721(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6091(MAXA= 36000) NBOND= 4738(MAXB= 36000) NTHETA= 4983(MAXT= 36000) NGRP= 1505(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6739(MAXA= 36000) NBOND= 5170(MAXB= 36000) NTHETA= 5199(MAXT= 36000) NGRP= 1721(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6091(MAXA= 36000) NBOND= 4738(MAXB= 36000) NTHETA= 4983(MAXT= 36000) NGRP= 1505(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6739(MAXA= 36000) NBOND= 5170(MAXB= 36000) NTHETA= 5199(MAXT= 36000) NGRP= 1721(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6091(MAXA= 36000) NBOND= 4738(MAXB= 36000) NTHETA= 4983(MAXT= 36000) NGRP= 1505(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6739(MAXA= 36000) NBOND= 5170(MAXB= 36000) NTHETA= 5199(MAXT= 36000) NGRP= 1721(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6091(MAXA= 36000) NBOND= 4738(MAXB= 36000) NTHETA= 4983(MAXT= 36000) NGRP= 1505(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6739(MAXA= 36000) NBOND= 5170(MAXB= 36000) NTHETA= 5199(MAXT= 36000) NGRP= 1721(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6091(MAXA= 36000) NBOND= 4738(MAXB= 36000) NTHETA= 4983(MAXT= 36000) NGRP= 1505(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6739(MAXA= 36000) NBOND= 5170(MAXB= 36000) NTHETA= 5199(MAXT= 36000) NGRP= 1721(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6091(MAXA= 36000) NBOND= 4738(MAXB= 36000) NTHETA= 4983(MAXT= 36000) NGRP= 1505(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6739(MAXA= 36000) NBOND= 5170(MAXB= 36000) NTHETA= 5199(MAXT= 36000) NGRP= 1721(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6091(MAXA= 36000) NBOND= 4738(MAXB= 36000) NTHETA= 4983(MAXT= 36000) NGRP= 1505(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6739(MAXA= 36000) NBOND= 5170(MAXB= 36000) NTHETA= 5199(MAXT= 36000) NGRP= 1721(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6091(MAXA= 36000) NBOND= 4738(MAXB= 36000) NTHETA= 4983(MAXT= 36000) NGRP= 1505(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6739(MAXA= 36000) NBOND= 5170(MAXB= 36000) NTHETA= 5199(MAXT= 36000) NGRP= 1721(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6091(MAXA= 36000) NBOND= 4738(MAXB= 36000) NTHETA= 4983(MAXT= 36000) NGRP= 1505(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6739(MAXA= 36000) NBOND= 5170(MAXB= 36000) NTHETA= 5199(MAXT= 36000) NGRP= 1721(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6091(MAXA= 36000) NBOND= 4738(MAXB= 36000) NTHETA= 4983(MAXT= 36000) NGRP= 1505(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6739(MAXA= 36000) NBOND= 5170(MAXB= 36000) NTHETA= 5199(MAXT= 36000) NGRP= 1721(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6091(MAXA= 36000) NBOND= 4738(MAXB= 36000) NTHETA= 4983(MAXT= 36000) NGRP= 1505(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6739(MAXA= 36000) NBOND= 5170(MAXB= 36000) NTHETA= 5199(MAXT= 36000) NGRP= 1721(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6091(MAXA= 36000) NBOND= 4738(MAXB= 36000) NTHETA= 4983(MAXT= 36000) NGRP= 1505(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6739(MAXA= 36000) NBOND= 5170(MAXB= 36000) NTHETA= 5199(MAXT= 36000) NGRP= 1721(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 4746(MAXB= 36000) NTHETA= 4987(MAXT= 36000) NGRP= 1509(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6751(MAXA= 36000) NBOND= 5178(MAXB= 36000) NTHETA= 5203(MAXT= 36000) NGRP= 1725(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 4746(MAXB= 36000) NTHETA= 4987(MAXT= 36000) NGRP= 1509(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6751(MAXA= 36000) NBOND= 5178(MAXB= 36000) NTHETA= 5203(MAXT= 36000) NGRP= 1725(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 4746(MAXB= 36000) NTHETA= 4987(MAXT= 36000) NGRP= 1509(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6751(MAXA= 36000) NBOND= 5178(MAXB= 36000) NTHETA= 5203(MAXT= 36000) NGRP= 1725(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 4746(MAXB= 36000) NTHETA= 4987(MAXT= 36000) NGRP= 1509(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6751(MAXA= 36000) NBOND= 5178(MAXB= 36000) NTHETA= 5203(MAXT= 36000) NGRP= 1725(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 4746(MAXB= 36000) NTHETA= 4987(MAXT= 36000) NGRP= 1509(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6751(MAXA= 36000) NBOND= 5178(MAXB= 36000) NTHETA= 5203(MAXT= 36000) NGRP= 1725(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 4746(MAXB= 36000) NTHETA= 4987(MAXT= 36000) NGRP= 1509(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6751(MAXA= 36000) NBOND= 5178(MAXB= 36000) NTHETA= 5203(MAXT= 36000) NGRP= 1725(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 4746(MAXB= 36000) NTHETA= 4987(MAXT= 36000) NGRP= 1509(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6751(MAXA= 36000) NBOND= 5178(MAXB= 36000) NTHETA= 5203(MAXT= 36000) NGRP= 1725(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 4746(MAXB= 36000) NTHETA= 4987(MAXT= 36000) NGRP= 1509(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6751(MAXA= 36000) NBOND= 5178(MAXB= 36000) NTHETA= 5203(MAXT= 36000) NGRP= 1725(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 4746(MAXB= 36000) NTHETA= 4987(MAXT= 36000) NGRP= 1509(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6751(MAXA= 36000) NBOND= 5178(MAXB= 36000) NTHETA= 5203(MAXT= 36000) NGRP= 1725(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 4746(MAXB= 36000) NTHETA= 4987(MAXT= 36000) NGRP= 1509(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6751(MAXA= 36000) NBOND= 5178(MAXB= 36000) NTHETA= 5203(MAXT= 36000) NGRP= 1725(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 4746(MAXB= 36000) NTHETA= 4987(MAXT= 36000) NGRP= 1509(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6751(MAXA= 36000) NBOND= 5178(MAXB= 36000) NTHETA= 5203(MAXT= 36000) NGRP= 1725(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 4746(MAXB= 36000) NTHETA= 4987(MAXT= 36000) NGRP= 1509(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6751(MAXA= 36000) NBOND= 5178(MAXB= 36000) NTHETA= 5203(MAXT= 36000) NGRP= 1725(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 4746(MAXB= 36000) NTHETA= 4987(MAXT= 36000) NGRP= 1509(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6751(MAXA= 36000) NBOND= 5178(MAXB= 36000) NTHETA= 5203(MAXT= 36000) NGRP= 1725(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 4746(MAXB= 36000) NTHETA= 4987(MAXT= 36000) NGRP= 1509(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6751(MAXA= 36000) NBOND= 5178(MAXB= 36000) NTHETA= 5203(MAXT= 36000) NGRP= 1725(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 4746(MAXB= 36000) NTHETA= 4987(MAXT= 36000) NGRP= 1509(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6751(MAXA= 36000) NBOND= 5178(MAXB= 36000) NTHETA= 5203(MAXT= 36000) NGRP= 1725(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 4746(MAXB= 36000) NTHETA= 4987(MAXT= 36000) NGRP= 1509(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6751(MAXA= 36000) NBOND= 5178(MAXB= 36000) NTHETA= 5203(MAXT= 36000) NGRP= 1725(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 4746(MAXB= 36000) NTHETA= 4987(MAXT= 36000) NGRP= 1509(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6751(MAXA= 36000) NBOND= 5178(MAXB= 36000) NTHETA= 5203(MAXT= 36000) NGRP= 1725(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 4746(MAXB= 36000) NTHETA= 4987(MAXT= 36000) NGRP= 1509(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6751(MAXA= 36000) NBOND= 5178(MAXB= 36000) NTHETA= 5203(MAXT= 36000) NGRP= 1725(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 4746(MAXB= 36000) NTHETA= 4987(MAXT= 36000) NGRP= 1509(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) VECTOR: minimum of selected elements = 1961.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 4746(MAXB= 36000) NTHETA= 4987(MAXT= 36000) NGRP= 1509(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1960 atoms have been selected out of 6103 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c84/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 2 atoms have been selected out of 6103 NOE>assign (resid 32 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG1 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG2 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 67 and name HB2 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 67 and name HB1 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 3 atoms have been selected out of 6103 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 80 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 NOE>assign (resid 27 and name HZ3 ) (resid 75 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 31 and name HD# ) (resid 87 and name HH2 ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 NOE>assign (resid 38 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 6103 SELRPN: 2 atoms have been selected out of 6103 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 NOE>assign (resid 42 and name HG# ) (resid 97 and name HD# ) 0.000 0.000 8.720 SELRPN: 6 atoms have been selected out of 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 NOE>assign (resid 45 and name HB# ) (resid 89 and name HD1# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 NOE>assign (resid 67 and name HB# ) (resid 70 and name HB ) 0.000 0.000 2.820 SELRPN: 2 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB# ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 3 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 6 atoms have been selected out of 6103 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 6103 SELRPN: 2 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN: 1 atoms have been selected out of 6103 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at3g51030/9valid/c84/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 6103 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 6103 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 6103 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 6103 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4143 atoms have been selected out of 6103 SELRPN: 4143 atoms have been selected out of 6103 SELRPN: 4143 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 6103 SELRPN: 1960 atoms have been selected out of 6103 SELRPN: 1960 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12429 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15181 exclusions, 5043 interactions(1-4) and 10138 GB exclusions NBONDS: found 582137 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10289.876 grad(E)=96.349 E(BOND)=137.285 E(ANGL)=91.735 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2744.078 E(ELEC)=-14282.809 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10380.546 grad(E)=96.197 E(BOND)=141.104 E(ANGL)=97.138 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2735.764 E(ELEC)=-14374.386 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-10559.061 grad(E)=96.100 E(BOND)=249.772 E(ANGL)=247.625 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2700.984 E(ELEC)=-14777.277 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10753.749 grad(E)=95.969 E(BOND)=400.611 E(ANGL)=155.227 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2675.518 E(ELEC)=-15004.939 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10831.233 grad(E)=96.005 E(BOND)=661.337 E(ANGL)=102.158 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2649.416 E(ELEC)=-15263.979 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11091.096 grad(E)=95.963 E(BOND)=706.617 E(ANGL)=104.447 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2654.506 E(ELEC)=-15576.500 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11271.309 grad(E)=96.159 E(BOND)=1068.794 E(ANGL)=127.290 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2681.465 E(ELEC)=-16168.692 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-11707.706 grad(E)=96.511 E(BOND)=909.425 E(ANGL)=201.699 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2739.451 E(ELEC)=-16578.117 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11707.891 grad(E)=96.486 E(BOND)=909.365 E(ANGL)=195.347 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2737.545 E(ELEC)=-16569.982 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12165.478 grad(E)=96.261 E(BOND)=885.466 E(ANGL)=188.993 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2797.920 E(ELEC)=-17057.692 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12167.375 grad(E)=96.219 E(BOND)=877.429 E(ANGL)=172.514 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2792.329 E(ELEC)=-17029.481 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12356.448 grad(E)=96.050 E(BOND)=588.063 E(ANGL)=149.286 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2774.504 E(ELEC)=-16888.136 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12364.037 grad(E)=95.978 E(BOND)=622.335 E(ANGL)=128.319 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2776.982 E(ELEC)=-16911.508 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-12448.212 grad(E)=95.921 E(BOND)=513.271 E(ANGL)=106.701 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2773.572 E(ELEC)=-16861.591 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12469.498 grad(E)=95.960 E(BOND)=449.247 E(ANGL)=111.050 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2771.316 E(ELEC)=-16820.945 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12534.093 grad(E)=95.995 E(BOND)=370.156 E(ANGL)=204.149 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2755.106 E(ELEC)=-16883.338 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-12538.956 grad(E)=95.947 E(BOND)=383.384 E(ANGL)=169.956 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2758.169 E(ELEC)=-16870.300 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12633.912 grad(E)=95.932 E(BOND)=336.226 E(ANGL)=166.725 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2750.172 E(ELEC)=-16906.869 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-12740.716 grad(E)=96.038 E(BOND)=330.877 E(ANGL)=168.989 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2741.312 E(ELEC)=-17001.728 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 582413 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-12976.296 grad(E)=96.077 E(BOND)=466.451 E(ANGL)=135.943 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2707.668 E(ELEC)=-17306.192 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-12983.288 grad(E)=96.144 E(BOND)=511.412 E(ANGL)=149.785 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2704.323 E(ELEC)=-17368.642 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13089.398 grad(E)=96.075 E(BOND)=924.123 E(ANGL)=151.095 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2666.165 E(ELEC)=-17850.615 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-13140.093 grad(E)=95.928 E(BOND)=731.714 E(ANGL)=109.700 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2676.163 E(ELEC)=-17677.504 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-13189.563 grad(E)=95.908 E(BOND)=664.193 E(ANGL)=107.993 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2672.712 E(ELEC)=-17654.296 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-13229.068 grad(E)=95.960 E(BOND)=574.166 E(ANGL)=118.946 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2666.972 E(ELEC)=-17608.987 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13297.131 grad(E)=96.003 E(BOND)=490.742 E(ANGL)=158.459 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2675.759 E(ELEC)=-17641.925 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-13301.791 grad(E)=95.952 E(BOND)=502.973 E(ANGL)=137.218 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2673.458 E(ELEC)=-17635.274 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13381.322 grad(E)=95.952 E(BOND)=471.710 E(ANGL)=152.681 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2694.324 E(ELEC)=-17719.871 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-13395.626 grad(E)=96.002 E(BOND)=475.028 E(ANGL)=174.333 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2712.959 E(ELEC)=-17777.781 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-13456.617 grad(E)=95.982 E(BOND)=447.712 E(ANGL)=130.551 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2732.334 E(ELEC)=-17787.049 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-13464.162 grad(E)=95.925 E(BOND)=450.709 E(ANGL)=123.072 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2726.969 E(ELEC)=-17784.746 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-13515.094 grad(E)=95.907 E(BOND)=462.482 E(ANGL)=116.859 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2732.686 E(ELEC)=-17846.956 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-13596.376 grad(E)=95.983 E(BOND)=580.021 E(ANGL)=134.956 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2763.685 E(ELEC)=-18094.872 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 582980 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-13647.387 grad(E)=96.120 E(BOND)=784.576 E(ANGL)=176.016 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2804.468 E(ELEC)=-18432.281 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-13679.617 grad(E)=95.959 E(BOND)=683.859 E(ANGL)=131.167 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2784.737 E(ELEC)=-18299.214 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13796.641 grad(E)=95.915 E(BOND)=595.020 E(ANGL)=115.902 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2807.770 E(ELEC)=-18335.167 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-13860.995 grad(E)=95.966 E(BOND)=535.148 E(ANGL)=118.010 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2852.570 E(ELEC)=-18386.558 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0011 ----------------------- | Etotal =-13846.013 grad(E)=96.295 E(BOND)=514.322 E(ANGL)=333.712 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2910.105 E(ELEC)=-18623.987 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-13952.012 grad(E)=95.934 E(BOND)=500.428 E(ANGL)=159.045 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2875.771 E(ELEC)=-18507.091 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-14010.848 grad(E)=95.901 E(BOND)=444.067 E(ANGL)=133.500 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2892.947 E(ELEC)=-18501.196 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- 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 6103 X-PLOR> vector do (refx=x) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 6103 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 6103 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 6103 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 6103 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 6103 SELRPN: 0 atoms have been selected out of 6103 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18309 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15181 exclusions, 5043 interactions(1-4) and 10138 GB exclusions NBONDS: found 583267 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 =-14010.848 grad(E)=95.901 E(BOND)=444.067 E(ANGL)=133.500 | | E(DIHE)=925.839 E(IMPR)=13.489 E(VDW )=2892.947 E(ELEC)=-18501.196 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14103.488 grad(E)=89.462 E(BOND)=443.293 E(ANGL)=133.426 | | E(DIHE)=925.826 E(IMPR)=13.490 E(VDW )=2801.314 E(ELEC)=-18501.307 | | E(HARM)=0.001 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=75.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14704.964 grad(E)=48.907 E(BOND)=437.133 E(ANGL)=132.866 | | E(DIHE)=925.703 E(IMPR)=13.505 E(VDW )=2207.388 E(ELEC)=-18502.262 | | E(HARM)=0.055 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=75.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-15147.943 grad(E)=21.627 E(BOND)=430.184 E(ANGL)=132.401 | | E(DIHE)=925.518 E(IMPR)=13.534 E(VDW )=1771.911 E(ELEC)=-18503.610 | | E(HARM)=0.307 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=76.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-15338.046 grad(E)=12.150 E(BOND)=425.495 E(ANGL)=132.445 | | E(DIHE)=925.335 E(IMPR)=13.573 E(VDW )=1583.673 E(ELEC)=-18504.876 | | E(HARM)=0.781 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=80.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-15418.947 grad(E)=9.597 E(BOND)=422.518 E(ANGL)=133.077 | | E(DIHE)=925.156 E(IMPR)=13.621 E(VDW )=1498.880 E(ELEC)=-18506.077 | | E(HARM)=1.490 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=87.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-15461.631 grad(E)=8.545 E(BOND)=397.237 E(ANGL)=130.814 | | E(DIHE)=924.815 E(IMPR)=13.680 E(VDW )=1489.022 E(ELEC)=-18510.051 | | E(HARM)=1.527 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=86.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-15605.298 grad(E)=5.851 E(BOND)=356.461 E(ANGL)=130.039 | | E(DIHE)=922.370 E(IMPR)=14.182 E(VDW )=1422.766 E(ELEC)=-18538.605 | | E(HARM)=2.515 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=82.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-15726.749 grad(E)=4.112 E(BOND)=359.953 E(ANGL)=126.937 | | E(DIHE)=920.175 E(IMPR)=14.325 E(VDW )=1334.587 E(ELEC)=-18573.224 | | E(HARM)=4.071 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=84.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-15817.940 grad(E)=4.973 E(BOND)=414.616 E(ANGL)=133.901 | | E(DIHE)=916.449 E(IMPR)=15.382 E(VDW )=1227.479 E(ELEC)=-18632.855 | | E(HARM)=8.399 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=96.235 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0007 ----------------------- | Etotal =-15971.613 grad(E)=5.985 E(BOND)=447.136 E(ANGL)=149.315 | | E(DIHE)=911.029 E(IMPR)=21.912 E(VDW )=1115.610 E(ELEC)=-18735.300 | | E(HARM)=16.833 E(CDIH)=5.957 E(NCS )=0.000 E(NOE )=95.895 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-15972.400 grad(E)=5.522 E(BOND)=436.871 E(ANGL)=146.917 | | E(DIHE)=911.382 E(IMPR)=21.400 E(VDW )=1122.181 E(ELEC)=-18728.489 | | E(HARM)=16.099 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=95.695 | | 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= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-16143.386 grad(E)=4.925 E(BOND)=461.049 E(ANGL)=192.046 | | E(DIHE)=902.825 E(IMPR)=31.442 E(VDW )=999.076 E(ELEC)=-18852.076 | | E(HARM)=32.754 E(CDIH)=10.544 E(NCS )=0.000 E(NOE )=78.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-16145.230 grad(E)=5.485 E(BOND)=473.655 E(ANGL)=201.206 | | E(DIHE)=901.898 E(IMPR)=33.003 E(VDW )=987.034 E(ELEC)=-18866.349 | | E(HARM)=35.278 E(CDIH)=11.561 E(NCS )=0.000 E(NOE )=77.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-16273.582 grad(E)=5.645 E(BOND)=452.422 E(ANGL)=278.046 | | E(DIHE)=894.171 E(IMPR)=51.347 E(VDW )=901.301 E(ELEC)=-18978.359 | | E(HARM)=64.486 E(CDIH)=14.578 E(NCS )=0.000 E(NOE )=48.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-16281.320 grad(E)=4.494 E(BOND)=437.229 E(ANGL)=257.603 | | E(DIHE)=895.524 E(IMPR)=47.301 E(VDW )=914.742 E(ELEC)=-18956.954 | | E(HARM)=57.844 E(CDIH)=12.257 E(NCS )=0.000 E(NOE )=53.135 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-16369.775 grad(E)=4.132 E(BOND)=400.665 E(ANGL)=258.488 | | E(DIHE)=893.688 E(IMPR)=53.013 E(VDW )=903.662 E(ELEC)=-18992.161 | | E(HARM)=71.499 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=35.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-16369.966 grad(E)=4.294 E(BOND)=401.475 E(ANGL)=259.099 | | E(DIHE)=893.605 E(IMPR)=53.328 E(VDW )=903.613 E(ELEC)=-18993.875 | | E(HARM)=72.255 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=35.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-16445.199 grad(E)=4.209 E(BOND)=369.901 E(ANGL)=240.321 | | E(DIHE)=891.956 E(IMPR)=55.905 E(VDW )=906.696 E(ELEC)=-19023.729 | | E(HARM)=83.623 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=28.199 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16445.301 grad(E)=4.080 E(BOND)=369.135 E(ANGL)=240.534 | | E(DIHE)=892.011 E(IMPR)=55.794 E(VDW )=906.369 E(ELEC)=-19022.676 | | E(HARM)=83.171 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=28.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-16531.554 grad(E)=3.263 E(BOND)=348.622 E(ANGL)=213.755 | | E(DIHE)=891.096 E(IMPR)=55.376 E(VDW )=889.381 E(ELEC)=-19059.109 | | E(HARM)=92.373 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=35.499 | | 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= 22 ------ stepsize= 0.0002 ----------------------- | Etotal =-16538.337 grad(E)=4.108 E(BOND)=356.073 E(ANGL)=210.252 | | E(DIHE)=890.805 E(IMPR)=55.502 E(VDW )=885.086 E(ELEC)=-19072.520 | | E(HARM)=96.334 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=38.565 | | 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= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-16597.125 grad(E)=4.781 E(BOND)=370.888 E(ANGL)=197.298 | | E(DIHE)=891.409 E(IMPR)=54.596 E(VDW )=876.601 E(ELEC)=-19157.935 | | E(HARM)=111.293 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=56.610 | | 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= 24 ------ stepsize= -0.0002 ----------------------- | Etotal =-16606.497 grad(E)=3.322 E(BOND)=350.749 E(ANGL)=194.572 | | E(DIHE)=891.176 E(IMPR)=54.556 E(VDW )=877.493 E(ELEC)=-19134.784 | | E(HARM)=106.747 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=51.172 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-16658.150 grad(E)=2.721 E(BOND)=367.334 E(ANGL)=184.427 | | E(DIHE)=890.808 E(IMPR)=53.290 E(VDW )=876.712 E(ELEC)=-19202.491 | | E(HARM)=114.162 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=55.898 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16659.468 grad(E)=3.147 E(BOND)=376.642 E(ANGL)=184.057 | | E(DIHE)=890.746 E(IMPR)=53.153 E(VDW )=876.777 E(ELEC)=-19215.215 | | E(HARM)=115.716 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=56.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-16714.636 grad(E)=2.887 E(BOND)=412.130 E(ANGL)=170.136 | | E(DIHE)=889.821 E(IMPR)=51.572 E(VDW )=885.347 E(ELEC)=-19305.005 | | E(HARM)=124.590 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=53.884 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-16715.754 grad(E)=3.297 E(BOND)=423.712 E(ANGL)=169.288 | | E(DIHE)=889.674 E(IMPR)=51.421 E(VDW )=886.991 E(ELEC)=-19319.803 | | E(HARM)=126.240 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=53.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-16769.250 grad(E)=3.485 E(BOND)=452.172 E(ANGL)=159.700 | | E(DIHE)=889.642 E(IMPR)=51.110 E(VDW )=905.184 E(ELEC)=-19416.483 | | E(HARM)=138.632 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=45.187 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16769.409 grad(E)=3.309 E(BOND)=448.777 E(ANGL)=159.641 | | E(DIHE)=889.642 E(IMPR)=51.091 E(VDW )=904.084 E(ELEC)=-19411.498 | | E(HARM)=137.918 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=45.570 | | 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= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-16829.946 grad(E)=2.984 E(BOND)=437.934 E(ANGL)=161.118 | | E(DIHE)=888.449 E(IMPR)=49.911 E(VDW )=919.146 E(ELEC)=-19482.388 | | E(HARM)=152.259 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=39.275 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-16831.118 grad(E)=3.379 E(BOND)=441.359 E(ANGL)=163.311 | | E(DIHE)=888.275 E(IMPR)=49.843 E(VDW )=922.108 E(ELEC)=-19493.721 | | E(HARM)=154.831 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=38.401 | | 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= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-16881.018 grad(E)=3.657 E(BOND)=412.088 E(ANGL)=179.873 | | E(DIHE)=885.985 E(IMPR)=49.954 E(VDW )=928.222 E(ELEC)=-19556.386 | | E(HARM)=175.712 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=40.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-16882.927 grad(E)=3.052 E(BOND)=409.773 E(ANGL)=175.215 | | E(DIHE)=886.332 E(IMPR)=49.835 E(VDW )=926.935 E(ELEC)=-19546.275 | | E(HARM)=172.068 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=39.680 | | 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= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-16923.261 grad(E)=2.752 E(BOND)=377.959 E(ANGL)=183.725 | | E(DIHE)=885.519 E(IMPR)=50.072 E(VDW )=926.473 E(ELEC)=-19582.311 | | E(HARM)=187.418 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=45.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-16923.306 grad(E)=2.667 E(BOND)=378.017 E(ANGL)=183.250 | | E(DIHE)=885.544 E(IMPR)=50.054 E(VDW )=926.414 E(ELEC)=-19581.145 | | E(HARM)=186.891 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=45.771 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-16961.410 grad(E)=2.422 E(BOND)=364.976 E(ANGL)=183.306 | | E(DIHE)=884.495 E(IMPR)=50.082 E(VDW )=924.856 E(ELEC)=-19619.199 | | E(HARM)=198.522 E(CDIH)=1.579 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-16964.110 grad(E)=3.071 E(BOND)=367.820 E(ANGL)=185.108 | | E(DIHE)=884.142 E(IMPR)=50.193 E(VDW )=924.800 E(ELEC)=-19632.312 | | E(HARM)=202.792 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=51.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-17012.850 grad(E)=2.652 E(BOND)=372.728 E(ANGL)=185.074 | | E(DIHE)=882.388 E(IMPR)=51.149 E(VDW )=924.461 E(ELEC)=-19703.930 | | E(HARM)=220.072 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=52.980 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17014.679 grad(E)=3.178 E(BOND)=380.219 E(ANGL)=187.369 | | E(DIHE)=881.985 E(IMPR)=51.497 E(VDW )=924.705 E(ELEC)=-19720.827 | | E(HARM)=224.467 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=53.406 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18309 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17239.146 grad(E)=3.231 E(BOND)=380.219 E(ANGL)=187.369 | | E(DIHE)=881.985 E(IMPR)=51.497 E(VDW )=924.705 E(ELEC)=-19720.827 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=53.406 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-17248.253 grad(E)=2.683 E(BOND)=375.420 E(ANGL)=186.314 | | E(DIHE)=881.976 E(IMPR)=51.482 E(VDW )=924.427 E(ELEC)=-19723.075 | | E(HARM)=0.004 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=52.877 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-17267.175 grad(E)=2.164 E(BOND)=373.630 E(ANGL)=183.470 | | E(DIHE)=881.934 E(IMPR)=51.438 E(VDW )=923.347 E(ELEC)=-19733.423 | | E(HARM)=0.120 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=50.507 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17286.953 grad(E)=1.603 E(BOND)=381.153 E(ANGL)=178.933 | | E(DIHE)=881.556 E(IMPR)=52.022 E(VDW )=921.917 E(ELEC)=-19751.194 | | E(HARM)=0.258 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=46.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-17296.417 grad(E)=2.366 E(BOND)=403.084 E(ANGL)=175.469 | | E(DIHE)=881.060 E(IMPR)=52.894 E(VDW )=921.032 E(ELEC)=-19774.847 | | E(HARM)=0.635 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=42.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-17324.285 grad(E)=2.297 E(BOND)=433.426 E(ANGL)=174.576 | | E(DIHE)=879.738 E(IMPR)=55.036 E(VDW )=915.611 E(ELEC)=-19823.544 | | E(HARM)=1.986 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=35.991 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-17324.370 grad(E)=2.176 E(BOND)=430.806 E(ANGL)=174.345 | | E(DIHE)=879.806 E(IMPR)=54.910 E(VDW )=915.794 E(ELEC)=-19820.998 | | E(HARM)=1.889 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=36.307 | | 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= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-17353.931 grad(E)=2.064 E(BOND)=432.180 E(ANGL)=178.044 | | E(DIHE)=878.800 E(IMPR)=57.757 E(VDW )=903.673 E(ELEC)=-19848.807 | | E(HARM)=3.703 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=37.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17355.872 grad(E)=2.640 E(BOND)=437.847 E(ANGL)=180.900 | | E(DIHE)=878.478 E(IMPR)=58.807 E(VDW )=899.990 E(ELEC)=-19858.002 | | E(HARM)=4.499 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=37.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-17392.010 grad(E)=2.109 E(BOND)=422.255 E(ANGL)=197.331 | | E(DIHE)=876.666 E(IMPR)=63.438 E(VDW )=883.440 E(ELEC)=-19889.982 | | E(HARM)=8.701 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=42.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-17392.750 grad(E)=2.418 E(BOND)=422.812 E(ANGL)=201.077 | | E(DIHE)=876.372 E(IMPR)=64.289 E(VDW )=881.131 E(ELEC)=-19895.272 | | E(HARM)=9.569 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=43.433 | | 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= 0.0006 ----------------------- | Etotal =-17420.145 grad(E)=2.507 E(BOND)=402.160 E(ANGL)=221.124 | | E(DIHE)=874.626 E(IMPR)=68.441 E(VDW )=870.216 E(ELEC)=-19922.629 | | E(HARM)=15.680 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=47.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-17420.474 grad(E)=2.249 E(BOND)=401.999 E(ANGL)=218.730 | | E(DIHE)=874.796 E(IMPR)=68.003 E(VDW )=871.147 E(ELEC)=-19919.930 | | E(HARM)=14.990 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=47.344 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-17446.811 grad(E)=2.115 E(BOND)=385.654 E(ANGL)=230.417 | | E(DIHE)=874.050 E(IMPR)=70.583 E(VDW )=868.424 E(ELEC)=-19945.587 | | E(HARM)=20.819 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=47.341 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-17447.094 grad(E)=2.346 E(BOND)=385.862 E(ANGL)=232.148 | | E(DIHE)=873.966 E(IMPR)=70.900 E(VDW )=868.179 E(ELEC)=-19948.562 | | E(HARM)=21.580 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=47.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-17480.209 grad(E)=2.046 E(BOND)=381.601 E(ANGL)=240.944 | | E(DIHE)=873.119 E(IMPR)=72.936 E(VDW )=871.999 E(ELEC)=-19995.791 | | E(HARM)=29.450 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=43.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17482.221 grad(E)=2.597 E(BOND)=386.243 E(ANGL)=245.077 | | E(DIHE)=872.863 E(IMPR)=73.639 E(VDW )=873.474 E(ELEC)=-20010.789 | | E(HARM)=32.307 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=42.120 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-17526.718 grad(E)=2.540 E(BOND)=396.085 E(ANGL)=254.110 | | E(DIHE)=871.575 E(IMPR)=74.906 E(VDW )=883.497 E(ELEC)=-20092.691 | | E(HARM)=45.708 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=36.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-17530.056 grad(E)=3.314 E(BOND)=408.007 E(ANGL)=259.746 | | E(DIHE)=871.141 E(IMPR)=75.454 E(VDW )=887.803 E(ELEC)=-20122.405 | | E(HARM)=51.330 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=34.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-17587.106 grad(E)=2.570 E(BOND)=424.164 E(ANGL)=269.266 | | E(DIHE)=869.979 E(IMPR)=75.979 E(VDW )=904.556 E(ELEC)=-20242.065 | | E(HARM)=75.249 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=31.632 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-17589.181 grad(E)=3.060 E(BOND)=435.718 E(ANGL)=273.435 | | E(DIHE)=869.734 E(IMPR)=76.186 E(VDW )=908.870 E(ELEC)=-20270.081 | | E(HARM)=81.638 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=31.058 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-17643.678 grad(E)=3.043 E(BOND)=454.549 E(ANGL)=277.321 | | E(DIHE)=868.277 E(IMPR)=75.647 E(VDW )=919.428 E(ELEC)=-20389.182 | | E(HARM)=111.906 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=35.923 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-17644.177 grad(E)=3.337 E(BOND)=460.283 E(ANGL)=278.466 | | E(DIHE)=868.130 E(IMPR)=75.631 E(VDW )=920.814 E(ELEC)=-20401.862 | | E(HARM)=115.463 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=36.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-17699.668 grad(E)=2.887 E(BOND)=458.720 E(ANGL)=280.516 | | E(DIHE)=866.440 E(IMPR)=74.334 E(VDW )=934.132 E(ELEC)=-20515.281 | | E(HARM)=154.540 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=45.620 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-17699.676 grad(E)=2.921 E(BOND)=459.151 E(ANGL)=280.639 | | E(DIHE)=866.419 E(IMPR)=74.324 E(VDW )=934.338 E(ELEC)=-20516.670 | | E(HARM)=155.061 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=45.742 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-17742.056 grad(E)=2.710 E(BOND)=439.878 E(ANGL)=270.352 | | E(DIHE)=864.943 E(IMPR)=72.965 E(VDW )=952.899 E(ELEC)=-20582.875 | | E(HARM)=187.221 E(CDIH)=1.435 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-17742.063 grad(E)=2.742 E(BOND)=440.020 E(ANGL)=270.308 | | E(DIHE)=864.925 E(IMPR)=72.952 E(VDW )=953.152 E(ELEC)=-20583.723 | | E(HARM)=187.658 E(CDIH)=1.445 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-17780.058 grad(E)=2.584 E(BOND)=412.632 E(ANGL)=260.983 | | E(DIHE)=863.890 E(IMPR)=71.576 E(VDW )=973.596 E(ELEC)=-20632.342 | | E(HARM)=216.122 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=52.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-17780.099 grad(E)=2.664 E(BOND)=412.573 E(ANGL)=260.920 | | E(DIHE)=863.857 E(IMPR)=71.542 E(VDW )=974.324 E(ELEC)=-20634.005 | | E(HARM)=217.147 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=52.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-17805.318 grad(E)=2.793 E(BOND)=401.693 E(ANGL)=254.828 | | E(DIHE)=862.610 E(IMPR)=70.905 E(VDW )=994.868 E(ELEC)=-20686.124 | | E(HARM)=244.562 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=48.993 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-17807.472 grad(E)=2.167 E(BOND)=398.540 E(ANGL)=254.853 | | E(DIHE)=862.874 E(IMPR)=70.971 E(VDW )=990.135 E(ELEC)=-20674.648 | | E(HARM)=238.280 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=49.570 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-17829.732 grad(E)=1.747 E(BOND)=396.555 E(ANGL)=248.699 | | E(DIHE)=862.311 E(IMPR)=70.806 E(VDW )=1002.444 E(ELEC)=-20708.076 | | E(HARM)=249.520 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=46.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17832.066 grad(E)=2.188 E(BOND)=400.709 E(ANGL)=247.423 | | E(DIHE)=862.069 E(IMPR)=70.823 E(VDW )=1008.323 E(ELEC)=-20722.996 | | E(HARM)=254.766 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=44.897 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-17848.973 grad(E)=2.724 E(BOND)=421.869 E(ANGL)=244.066 | | E(DIHE)=861.166 E(IMPR)=70.777 E(VDW )=1025.095 E(ELEC)=-20784.204 | | E(HARM)=268.299 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=41.349 | | 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= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-17850.817 grad(E)=2.092 E(BOND)=412.605 E(ANGL)=243.874 | | E(DIHE)=861.379 E(IMPR)=70.724 E(VDW )=1020.883 E(ELEC)=-20769.592 | | E(HARM)=264.935 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=42.132 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-17870.327 grad(E)=1.772 E(BOND)=427.369 E(ANGL)=243.406 | | E(DIHE)=860.146 E(IMPR)=70.927 E(VDW )=1025.291 E(ELEC)=-20812.746 | | E(HARM)=271.547 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=41.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-17871.031 grad(E)=2.039 E(BOND)=433.458 E(ANGL)=244.003 | | E(DIHE)=859.867 E(IMPR)=71.026 E(VDW )=1026.411 E(ELEC)=-20822.675 | | E(HARM)=273.165 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=41.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-17889.999 grad(E)=2.105 E(BOND)=442.352 E(ANGL)=244.759 | | E(DIHE)=858.687 E(IMPR)=71.258 E(VDW )=1026.235 E(ELEC)=-20857.569 | | E(HARM)=277.967 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=44.028 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-17889.999 grad(E)=2.106 E(BOND)=442.355 E(ANGL)=244.759 | | E(DIHE)=858.686 E(IMPR)=71.258 E(VDW )=1026.235 E(ELEC)=-20857.574 | | E(HARM)=277.968 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=44.028 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-17907.839 grad(E)=2.083 E(BOND)=440.586 E(ANGL)=248.244 | | E(DIHE)=857.846 E(IMPR)=71.684 E(VDW )=1025.686 E(ELEC)=-20881.739 | | E(HARM)=280.616 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=47.568 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 6103 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 6103 atoms have been selected out of 6103 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87067 -36.48485 -25.34970 velocity [A/ps] : 0.00373 -0.01546 0.01947 ang. mom. [amu A/ps] : 155423.13061-103148.74094 75493.70512 kin. ener. [Kcal/mol] : 0.23055 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87067 -36.48485 -25.34970 velocity [A/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)=-16368.956 E(kin)=1819.499 temperature=100.018 | | Etotal =-18188.454 grad(E)=2.193 E(BOND)=440.586 E(ANGL)=248.244 | | E(DIHE)=857.846 E(IMPR)=71.684 E(VDW )=1025.686 E(ELEC)=-20881.739 | | E(HARM)=0.000 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=47.568 | | 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 585427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14708.562 E(kin)=1598.665 temperature=87.879 | | Etotal =-16307.227 grad(E)=16.197 E(BOND)=963.956 E(ANGL)=648.247 | | E(DIHE)=856.880 E(IMPR)=93.220 E(VDW )=1009.681 E(ELEC)=-20530.396 | | E(HARM)=602.349 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=45.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15333.236 E(kin)=1550.798 temperature=85.247 | | Etotal =-16884.033 grad(E)=13.286 E(BOND)=775.087 E(ANGL)=529.770 | | E(DIHE)=855.457 E(IMPR)=83.536 E(VDW )=1048.340 E(ELEC)=-20693.184 | | E(HARM)=465.426 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=47.713 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=531.035 E(kin)=185.017 temperature=10.170 | | Etotal =436.055 grad(E)=2.318 E(BOND)=100.888 E(ANGL)=85.767 | | E(DIHE)=3.067 E(IMPR)=6.384 E(VDW )=32.295 E(ELEC)=120.729 | | E(HARM)=212.224 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=4.285 | | 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 585802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14943.986 E(kin)=1850.111 temperature=101.701 | | Etotal =-16794.097 grad(E)=15.324 E(BOND)=777.178 E(ANGL)=640.021 | | E(DIHE)=855.906 E(IMPR)=94.153 E(VDW )=1104.014 E(ELEC)=-20854.404 | | E(HARM)=537.223 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=47.396 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14796.187 E(kin)=1867.140 temperature=102.637 | | Etotal =-16663.328 grad(E)=14.459 E(BOND)=821.034 E(ANGL)=605.163 | | E(DIHE)=854.956 E(IMPR)=98.038 E(VDW )=1055.736 E(ELEC)=-20755.196 | | E(HARM)=603.965 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=48.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.555 E(kin)=131.495 temperature=7.228 | | Etotal =152.462 grad(E)=1.623 E(BOND)=94.360 E(ANGL)=67.362 | | E(DIHE)=2.117 E(IMPR)=3.619 E(VDW )=31.872 E(ELEC)=108.304 | | E(HARM)=35.835 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=5.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15064.712 E(kin)=1708.969 temperature=93.942 | | Etotal =-16773.681 grad(E)=13.872 E(BOND)=798.060 E(ANGL)=567.467 | | E(DIHE)=855.207 E(IMPR)=90.787 E(VDW )=1052.038 E(ELEC)=-20724.190 | | E(HARM)=534.696 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=48.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=464.962 E(kin)=225.342 temperature=12.387 | | Etotal =344.778 grad(E)=2.085 E(BOND)=100.344 E(ANGL)=85.836 | | E(DIHE)=2.647 E(IMPR)=8.917 E(VDW )=32.297 E(ELEC)=118.802 | | E(HARM)=167.212 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=4.912 | | 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 585341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14964.642 E(kin)=1919.849 temperature=105.534 | | Etotal =-16884.492 grad(E)=13.025 E(BOND)=793.486 E(ANGL)=540.355 | | E(DIHE)=864.597 E(IMPR)=93.578 E(VDW )=1003.730 E(ELEC)=-20784.999 | | E(HARM)=544.868 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=55.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14958.111 E(kin)=1824.708 temperature=100.304 | | Etotal =-16782.820 grad(E)=14.053 E(BOND)=802.609 E(ANGL)=581.417 | | E(DIHE)=858.437 E(IMPR)=91.726 E(VDW )=1051.709 E(ELEC)=-20759.923 | | E(HARM)=537.520 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=49.420 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.811 E(kin)=109.897 temperature=6.041 | | Etotal =105.544 grad(E)=1.355 E(BOND)=79.303 E(ANGL)=46.503 | | E(DIHE)=4.175 E(IMPR)=0.986 E(VDW )=24.492 E(ELEC)=33.849 | | E(HARM)=6.166 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=5.751 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15029.178 E(kin)=1747.549 temperature=96.063 | | Etotal =-16776.727 grad(E)=13.933 E(BOND)=799.577 E(ANGL)=572.117 | | E(DIHE)=856.284 E(IMPR)=91.100 E(VDW )=1051.928 E(ELEC)=-20736.101 | | E(HARM)=535.637 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=48.591 | | 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 150 steps ----------------------- | E(kin)+E(total)=383.060 E(kin)=202.127 temperature=11.111 | | Etotal =288.062 grad(E)=1.876 E(BOND)=93.881 E(ANGL)=75.339 | | E(DIHE)=3.578 E(IMPR)=7.316 E(VDW )=29.923 E(ELEC)=100.374 | | E(HARM)=136.581 E(CDIH)=1.047 E(NCS )=0.000 E(NOE )=5.240 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15016.745 E(kin)=1768.361 temperature=97.207 | | Etotal =-16785.106 grad(E)=14.450 E(BOND)=838.167 E(ANGL)=566.737 | | E(DIHE)=866.184 E(IMPR)=86.693 E(VDW )=1081.629 E(ELEC)=-20817.154 | | E(HARM)=550.684 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=37.857 | | 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)=-14999.849 E(kin)=1826.569 temperature=100.407 | | Etotal =-16826.418 grad(E)=14.028 E(BOND)=789.327 E(ANGL)=568.951 | | E(DIHE)=864.517 E(IMPR)=91.401 E(VDW )=1049.526 E(ELEC)=-20797.184 | | E(HARM)=557.088 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=46.119 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.889 E(kin)=79.054 temperature=4.346 | | Etotal =74.193 grad(E)=0.780 E(BOND)=62.758 E(ANGL)=30.936 | | E(DIHE)=1.029 E(IMPR)=2.762 E(VDW )=31.141 E(ELEC)=28.716 | | E(HARM)=5.491 E(CDIH)=0.729 E(NCS )=0.000 E(NOE )=4.789 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15021.846 E(kin)=1767.304 temperature=97.149 | | Etotal =-16789.150 grad(E)=13.956 E(BOND)=797.014 E(ANGL)=571.325 | | E(DIHE)=858.342 E(IMPR)=91.175 E(VDW )=1051.328 E(ELEC)=-20751.372 | | E(HARM)=541.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=47.973 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=332.066 E(kin)=182.687 temperature=10.042 | | Etotal =253.128 grad(E)=1.671 E(BOND)=87.261 E(ANGL)=67.068 | | E(DIHE)=4.751 E(IMPR)=6.486 E(VDW )=30.250 E(ELEC)=91.989 | | E(HARM)=118.678 E(CDIH)=0.986 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86977 -36.48701 -25.35221 velocity [A/ps] : -0.03394 0.01695 0.00132 ang. mom. [amu A/ps] : -13979.65741 74510.61352-165593.69275 kin. ener. [Kcal/mol] : 0.52555 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: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86977 -36.48701 -25.35221 velocity [A/ps] : 0.01218 0.00045 -0.00951 ang. mom. [amu A/ps] : -14983.90320-278492.96710 59805.81167 kin. ener. [Kcal/mol] : 0.08714 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86977 -36.48701 -25.35221 velocity [A/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)=-13680.279 E(kin)=3655.511 temperature=200.943 | | Etotal =-17335.789 grad(E)=14.172 E(BOND)=838.167 E(ANGL)=566.737 | | E(DIHE)=866.184 E(IMPR)=86.693 E(VDW )=1081.629 E(ELEC)=-20817.154 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=37.857 | | 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 585838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11300.944 E(kin)=3396.078 temperature=186.682 | | Etotal =-14697.022 grad(E)=23.447 E(BOND)=1538.200 E(ANGL)=1049.684 | | E(DIHE)=865.524 E(IMPR)=110.531 E(VDW )=993.157 E(ELEC)=-20413.370 | | E(HARM)=1093.159 E(CDIH)=6.626 E(NCS )=0.000 E(NOE )=59.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12239.302 E(kin)=3249.045 temperature=178.600 | | Etotal =-15488.346 grad(E)=21.118 E(BOND)=1307.602 E(ANGL)=897.216 | | E(DIHE)=865.289 E(IMPR)=97.701 E(VDW )=1090.986 E(ELEC)=-20649.813 | | E(HARM)=846.112 E(CDIH)=5.985 E(NCS )=0.000 E(NOE )=50.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=766.863 E(kin)=223.530 temperature=12.287 | | Etotal =643.173 grad(E)=1.910 E(BOND)=135.498 E(ANGL)=111.484 | | E(DIHE)=1.362 E(IMPR)=7.347 E(VDW )=63.143 E(ELEC)=144.903 | | E(HARM)=369.175 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=6.291 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11383.836 E(kin)=3668.939 temperature=201.682 | | Etotal =-15052.775 grad(E)=23.281 E(BOND)=1397.928 E(ANGL)=1045.033 | | E(DIHE)=858.102 E(IMPR)=108.711 E(VDW )=1145.914 E(ELEC)=-20615.684 | | E(HARM)=944.362 E(CDIH)=12.030 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11305.956 E(kin)=3660.502 temperature=201.218 | | Etotal =-14966.458 grad(E)=22.610 E(BOND)=1428.228 E(ANGL)=997.875 | | E(DIHE)=859.302 E(IMPR)=112.127 E(VDW )=1096.478 E(ELEC)=-20546.334 | | E(HARM)=1024.177 E(CDIH)=7.374 E(NCS )=0.000 E(NOE )=54.316 | | 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)=33.997 E(kin)=119.695 temperature=6.580 | | Etotal =123.443 grad(E)=1.005 E(BOND)=87.413 E(ANGL)=73.541 | | E(DIHE)=2.947 E(IMPR)=3.158 E(VDW )=42.267 E(ELEC)=66.832 | | E(HARM)=29.045 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=4.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11772.629 E(kin)=3454.773 temperature=189.909 | | Etotal =-15227.402 grad(E)=21.864 E(BOND)=1367.915 E(ANGL)=947.545 | | E(DIHE)=862.296 E(IMPR)=104.914 E(VDW )=1093.732 E(ELEC)=-20598.073 | | E(HARM)=935.145 E(CDIH)=6.679 E(NCS )=0.000 E(NOE )=52.445 | | 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 100 steps ----------------------- | E(kin)+E(total)=715.822 E(kin)=272.893 temperature=15.001 | | Etotal =531.551 grad(E)=1.699 E(BOND)=128.988 E(ANGL)=107.012 | | E(DIHE)=3.772 E(IMPR)=9.165 E(VDW )=53.799 E(ELEC)=124.132 | | E(HARM)=276.575 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=5.651 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11403.619 E(kin)=3647.992 temperature=200.530 | | Etotal =-15051.611 grad(E)=22.134 E(BOND)=1406.260 E(ANGL)=951.072 | | E(DIHE)=856.436 E(IMPR)=103.824 E(VDW )=1084.194 E(ELEC)=-20530.008 | | E(HARM)=1023.810 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=48.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11395.680 E(kin)=3640.186 temperature=200.101 | | Etotal =-15035.867 grad(E)=22.412 E(BOND)=1409.606 E(ANGL)=984.621 | | E(DIHE)=858.449 E(IMPR)=103.909 E(VDW )=1089.287 E(ELEC)=-20514.234 | | E(HARM)=972.138 E(CDIH)=7.151 E(NCS )=0.000 E(NOE )=53.206 | | 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)=19.174 E(kin)=110.795 temperature=6.090 | | Etotal =108.150 grad(E)=0.960 E(BOND)=85.241 E(ANGL)=59.016 | | E(DIHE)=3.687 E(IMPR)=2.992 E(VDW )=34.032 E(ELEC)=48.060 | | E(HARM)=28.828 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=4.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11646.979 E(kin)=3516.578 temperature=193.306 | | Etotal =-15163.557 grad(E)=22.047 E(BOND)=1381.812 E(ANGL)=959.904 | | E(DIHE)=861.013 E(IMPR)=104.579 E(VDW )=1092.251 E(ELEC)=-20570.127 | | E(HARM)=947.476 E(CDIH)=6.837 E(NCS )=0.000 E(NOE )=52.699 | | 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 150 steps ----------------------- | E(kin)+E(total)=610.982 E(kin)=247.747 temperature=13.619 | | Etotal =447.678 grad(E)=1.516 E(BOND)=117.900 E(ANGL)=95.398 | | E(DIHE)=4.160 E(IMPR)=7.695 E(VDW )=48.166 E(ELEC)=112.269 | | E(HARM)=227.105 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=5.265 | | 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 586532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11479.937 E(kin)=3728.285 temperature=204.944 | | Etotal =-15208.222 grad(E)=21.695 E(BOND)=1322.788 E(ANGL)=921.997 | | E(DIHE)=866.547 E(IMPR)=103.667 E(VDW )=1109.701 E(ELEC)=-20547.824 | | E(HARM)=947.305 E(CDIH)=9.013 E(NCS )=0.000 E(NOE )=58.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11432.365 E(kin)=3653.785 temperature=200.849 | | Etotal =-15086.151 grad(E)=22.364 E(BOND)=1404.756 E(ANGL)=970.527 | | E(DIHE)=863.142 E(IMPR)=106.156 E(VDW )=1082.649 E(ELEC)=-20576.321 | | E(HARM)=1000.601 E(CDIH)=6.451 E(NCS )=0.000 E(NOE )=55.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.458 E(kin)=75.205 temperature=4.134 | | Etotal =75.741 grad(E)=0.581 E(BOND)=70.337 E(ANGL)=39.847 | | E(DIHE)=3.448 E(IMPR)=1.657 E(VDW )=11.718 E(ELEC)=38.346 | | E(HARM)=20.459 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=4.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11593.326 E(kin)=3550.880 temperature=195.192 | | Etotal =-15144.205 grad(E)=22.126 E(BOND)=1387.548 E(ANGL)=962.560 | | E(DIHE)=861.546 E(IMPR)=104.973 E(VDW )=1089.850 E(ELEC)=-20571.675 | | E(HARM)=960.757 E(CDIH)=6.740 E(NCS )=0.000 E(NOE )=53.496 | | 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)=537.313 E(kin)=225.782 temperature=12.411 | | Etotal =390.985 grad(E)=1.352 E(BOND)=108.447 E(ANGL)=85.110 | | E(DIHE)=4.099 E(IMPR)=6.750 E(VDW )=42.327 E(ELEC)=99.137 | | E(HARM)=198.284 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=5.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87109 -36.48528 -25.35338 velocity [A/ps] : -0.00333 0.01565 0.01276 ang. mom. [amu A/ps] : 211380.65826-169390.21211 55245.26163 kin. ener. [Kcal/mol] : 0.15275 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: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87109 -36.48528 -25.35338 velocity [A/ps] : 0.00359 0.02097 -0.00015 ang. mom. [amu A/ps] : 163571.04468 273552.78629-305846.09101 kin. ener. [Kcal/mol] : 0.16501 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87109 -36.48528 -25.35338 velocity [A/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)=-10759.555 E(kin)=5395.973 temperature=296.617 | | Etotal =-16155.527 grad(E)=21.279 E(BOND)=1322.788 E(ANGL)=921.997 | | E(DIHE)=866.547 E(IMPR)=103.667 E(VDW )=1109.701 E(ELEC)=-20547.824 | | E(HARM)=0.000 E(CDIH)=9.013 E(NCS )=0.000 E(NOE )=58.583 | | 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 586616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7644.245 E(kin)=5270.940 temperature=289.744 | | Etotal =-12915.185 grad(E)=28.749 E(BOND)=2100.215 E(ANGL)=1479.330 | | E(DIHE)=861.901 E(IMPR)=124.000 E(VDW )=942.450 E(ELEC)=-20022.134 | | E(HARM)=1539.648 E(CDIH)=9.889 E(NCS )=0.000 E(NOE )=49.514 | | 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)=-8929.354 E(kin)=4948.469 temperature=272.017 | | Etotal =-13877.823 grad(E)=26.993 E(BOND)=1870.216 E(ANGL)=1309.000 | | E(DIHE)=867.664 E(IMPR)=114.102 E(VDW )=1093.649 E(ELEC)=-20374.181 | | E(HARM)=1175.348 E(CDIH)=8.557 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)=1009.560 E(kin)=252.671 temperature=13.889 | | Etotal =868.468 grad(E)=1.715 E(BOND)=154.008 E(ANGL)=138.193 | | E(DIHE)=5.268 E(IMPR)=7.642 E(VDW )=113.610 E(ELEC)=234.362 | | E(HARM)=516.819 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=6.973 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7718.761 E(kin)=5387.810 temperature=296.168 | | Etotal =-13106.571 grad(E)=29.644 E(BOND)=2077.480 E(ANGL)=1507.411 | | E(DIHE)=860.596 E(IMPR)=125.097 E(VDW )=1186.381 E(ELEC)=-20321.488 | | E(HARM)=1371.717 E(CDIH)=11.139 E(NCS )=0.000 E(NOE )=75.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7647.874 E(kin)=5475.235 temperature=300.974 | | Etotal =-13123.110 grad(E)=28.697 E(BOND)=2052.171 E(ANGL)=1429.733 | | E(DIHE)=863.019 E(IMPR)=120.320 E(VDW )=1069.464 E(ELEC)=-20146.330 | | E(HARM)=1418.195 E(CDIH)=8.947 E(NCS )=0.000 E(NOE )=61.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.417 E(kin)=126.216 temperature=6.938 | | Etotal =132.682 grad(E)=0.992 E(BOND)=101.801 E(ANGL)=81.200 | | E(DIHE)=1.685 E(IMPR)=2.135 E(VDW )=78.285 E(ELEC)=103.789 | | E(HARM)=32.292 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=5.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8288.614 E(kin)=5211.852 temperature=286.496 | | Etotal =-13500.466 grad(E)=27.845 E(BOND)=1961.194 E(ANGL)=1369.367 | | E(DIHE)=865.341 E(IMPR)=117.211 E(VDW )=1081.557 E(ELEC)=-20260.255 | | E(HARM)=1296.772 E(CDIH)=8.752 E(NCS )=0.000 E(NOE )=59.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=959.715 E(kin)=330.541 temperature=18.170 | | Etotal =726.855 grad(E)=1.640 E(BOND)=159.116 E(ANGL)=128.412 | | E(DIHE)=4.548 E(IMPR)=6.415 E(VDW )=98.307 E(ELEC)=214.074 | | E(HARM)=385.766 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=6.533 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7734.896 E(kin)=5466.969 temperature=300.519 | | Etotal =-13201.865 grad(E)=28.368 E(BOND)=1979.709 E(ANGL)=1401.431 | | E(DIHE)=874.122 E(IMPR)=117.765 E(VDW )=1092.471 E(ELEC)=-20123.845 | | E(HARM)=1383.941 E(CDIH)=8.831 E(NCS )=0.000 E(NOE )=63.710 | | 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)=-7724.626 E(kin)=5460.587 temperature=300.168 | | Etotal =-13185.213 grad(E)=28.526 E(BOND)=2034.460 E(ANGL)=1421.969 | | E(DIHE)=866.710 E(IMPR)=117.201 E(VDW )=1170.473 E(ELEC)=-20218.822 | | E(HARM)=1350.089 E(CDIH)=9.260 E(NCS )=0.000 E(NOE )=63.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.409 E(kin)=98.595 temperature=5.420 | | Etotal =98.583 grad(E)=0.816 E(BOND)=83.105 E(ANGL)=63.449 | | E(DIHE)=3.734 E(IMPR)=2.791 E(VDW )=34.664 E(ELEC)=60.020 | | E(HARM)=12.835 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=7.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8100.618 E(kin)=5294.764 temperature=291.053 | | Etotal =-13395.382 grad(E)=28.072 E(BOND)=1985.616 E(ANGL)=1386.901 | | E(DIHE)=865.798 E(IMPR)=117.208 E(VDW )=1111.195 E(ELEC)=-20246.444 | | E(HARM)=1314.544 E(CDIH)=8.922 E(NCS )=0.000 E(NOE )=60.879 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=827.533 E(kin)=299.712 temperature=16.475 | | Etotal =614.441 grad(E)=1.455 E(BOND)=142.736 E(ANGL)=113.797 | | E(DIHE)=4.342 E(IMPR)=5.480 E(VDW )=92.737 E(ELEC)=179.260 | | E(HARM)=316.065 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=7.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7877.035 E(kin)=5575.765 temperature=306.500 | | Etotal =-13452.800 grad(E)=27.478 E(BOND)=1950.408 E(ANGL)=1327.099 | | E(DIHE)=883.624 E(IMPR)=119.121 E(VDW )=1131.876 E(ELEC)=-20236.725 | | E(HARM)=1308.969 E(CDIH)=10.152 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7805.053 E(kin)=5483.323 temperature=301.418 | | Etotal =-13288.376 grad(E)=28.409 E(BOND)=2019.337 E(ANGL)=1419.112 | | E(DIHE)=877.466 E(IMPR)=121.595 E(VDW )=1080.276 E(ELEC)=-20247.211 | | E(HARM)=1373.326 E(CDIH)=8.831 E(NCS )=0.000 E(NOE )=58.892 | | 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)=56.733 E(kin)=79.187 temperature=4.353 | | Etotal =96.207 grad(E)=0.655 E(BOND)=78.666 E(ANGL)=56.909 | | E(DIHE)=3.860 E(IMPR)=2.329 E(VDW )=24.941 E(ELEC)=75.252 | | E(HARM)=37.692 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=5.402 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8026.727 E(kin)=5341.903 temperature=293.644 | | Etotal =-13368.630 grad(E)=28.156 E(BOND)=1994.046 E(ANGL)=1394.953 | | E(DIHE)=868.715 E(IMPR)=118.305 E(VDW )=1103.465 E(ELEC)=-20246.636 | | E(HARM)=1329.240 E(CDIH)=8.899 E(NCS )=0.000 E(NOE )=60.382 | | 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)=728.555 E(kin)=274.963 temperature=15.115 | | Etotal =536.297 grad(E)=1.310 E(BOND)=130.539 E(ANGL)=103.521 | | E(DIHE)=6.587 E(IMPR)=5.243 E(VDW )=82.371 E(ELEC)=159.739 | | E(HARM)=275.547 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=6.854 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87337 -36.48328 -25.35734 velocity [A/ps] : -0.00305 -0.01313 0.06652 ang. mom. [amu A/ps] :-261612.10333-105821.76971 148297.23520 kin. ener. [Kcal/mol] : 1.67966 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: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87337 -36.48328 -25.35734 velocity [A/ps] : 0.01388 -0.01597 -0.00212 ang. mom. [amu A/ps] : -11744.84431-137906.10794 137979.06648 kin. ener. [Kcal/mol] : 0.16492 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87337 -36.48328 -25.35734 velocity [A/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)=-7518.452 E(kin)=7243.317 temperature=398.165 | | Etotal =-14761.769 grad(E)=26.985 E(BOND)=1950.408 E(ANGL)=1327.099 | | E(DIHE)=883.624 E(IMPR)=119.121 E(VDW )=1131.876 E(ELEC)=-20236.725 | | E(HARM)=0.000 E(CDIH)=10.152 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 | ------------------------------------------------------------------------------- NBONDS: found 586767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3917.700 E(kin)=6979.921 temperature=383.686 | | Etotal =-10897.621 grad(E)=34.424 E(BOND)=2828.946 E(ANGL)=1908.759 | | E(DIHE)=873.106 E(IMPR)=144.276 E(VDW )=909.935 E(ELEC)=-19592.123 | | E(HARM)=1951.256 E(CDIH)=10.312 E(NCS )=0.000 E(NOE )=67.912 | | 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)=-5453.535 E(kin)=6684.459 temperature=367.445 | | Etotal =-12137.994 grad(E)=32.019 E(BOND)=2461.222 E(ANGL)=1748.431 | | E(DIHE)=882.726 E(IMPR)=128.996 E(VDW )=1087.372 E(ELEC)=-20011.870 | | E(HARM)=1492.740 E(CDIH)=10.453 E(NCS )=0.000 E(NOE )=61.938 | | 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)=1179.215 E(kin)=266.589 temperature=14.654 | | Etotal =1041.081 grad(E)=1.650 E(BOND)=175.639 E(ANGL)=146.844 | | E(DIHE)=4.899 E(IMPR)=9.446 E(VDW )=133.507 E(ELEC)=281.807 | | E(HARM)=656.847 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=7.355 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3989.428 E(kin)=7261.281 temperature=399.153 | | Etotal =-11250.710 grad(E)=34.550 E(BOND)=2725.160 E(ANGL)=1961.888 | | E(DIHE)=878.226 E(IMPR)=131.695 E(VDW )=1198.609 E(ELEC)=-19989.690 | | E(HARM)=1758.291 E(CDIH)=10.809 E(NCS )=0.000 E(NOE )=74.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3900.096 E(kin)=7297.743 temperature=401.157 | | Etotal =-11197.839 grad(E)=33.835 E(BOND)=2703.447 E(ANGL)=1897.320 | | E(DIHE)=870.332 E(IMPR)=135.668 E(VDW )=1057.902 E(ELEC)=-19735.664 | | E(HARM)=1796.274 E(CDIH)=11.942 E(NCS )=0.000 E(NOE )=64.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.107 E(kin)=108.291 temperature=5.953 | | Etotal =122.147 grad(E)=0.754 E(BOND)=91.727 E(ANGL)=85.687 | | E(DIHE)=3.044 E(IMPR)=7.599 E(VDW )=85.073 E(ELEC)=124.737 | | E(HARM)=50.809 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=10.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4676.815 E(kin)=6991.101 temperature=384.301 | | Etotal =-11667.916 grad(E)=32.927 E(BOND)=2582.334 E(ANGL)=1822.875 | | E(DIHE)=876.529 E(IMPR)=132.332 E(VDW )=1072.637 E(ELEC)=-19873.767 | | E(HARM)=1644.507 E(CDIH)=11.198 E(NCS )=0.000 E(NOE )=63.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1140.033 E(kin)=368.005 temperature=20.229 | | Etotal =877.700 grad(E)=1.572 E(BOND)=185.202 E(ANGL)=141.403 | | E(DIHE)=7.418 E(IMPR)=9.199 E(VDW )=112.907 E(ELEC)=257.992 | | E(HARM)=489.947 E(CDIH)=3.202 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 | ------------------------------------------------------------------------------- NBONDS: found 586803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4093.058 E(kin)=7222.692 temperature=397.031 | | Etotal =-11315.749 grad(E)=33.487 E(BOND)=2605.886 E(ANGL)=1898.172 | | E(DIHE)=875.699 E(IMPR)=128.738 E(VDW )=1087.981 E(ELEC)=-19759.432 | | E(HARM)=1778.541 E(CDIH)=9.074 E(NCS )=0.000 E(NOE )=59.591 | | 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)=-4084.830 E(kin)=7289.686 temperature=400.714 | | Etotal =-11374.516 grad(E)=33.651 E(BOND)=2663.935 E(ANGL)=1859.715 | | E(DIHE)=871.463 E(IMPR)=130.512 E(VDW )=1118.508 E(ELEC)=-19817.508 | | E(HARM)=1716.490 E(CDIH)=11.235 E(NCS )=0.000 E(NOE )=71.134 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.559 E(kin)=76.032 temperature=4.179 | | Etotal =72.053 grad(E)=0.510 E(BOND)=90.957 E(ANGL)=69.736 | | E(DIHE)=4.747 E(IMPR)=2.406 E(VDW )=63.508 E(ELEC)=89.022 | | E(HARM)=27.585 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=8.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4479.487 E(kin)=7090.629 temperature=389.772 | | Etotal =-11570.116 grad(E)=33.168 E(BOND)=2609.534 E(ANGL)=1835.155 | | E(DIHE)=874.840 E(IMPR)=131.725 E(VDW )=1087.927 E(ELEC)=-19855.014 | | E(HARM)=1668.501 E(CDIH)=11.210 E(NCS )=0.000 E(NOE )=66.004 | | 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 150 steps ----------------------- | E(kin)+E(total)=971.915 E(kin)=334.699 temperature=18.398 | | Etotal =731.048 grad(E)=1.360 E(BOND)=164.632 E(ANGL)=123.501 | | E(DIHE)=7.064 E(IMPR)=7.686 E(VDW )=101.541 E(ELEC)=218.445 | | E(HARM)=401.792 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=9.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4116.809 E(kin)=7485.840 temperature=411.497 | | Etotal =-11602.648 grad(E)=32.818 E(BOND)=2604.849 E(ANGL)=1786.439 | | E(DIHE)=883.651 E(IMPR)=127.459 E(VDW )=1098.466 E(ELEC)=-19865.850 | | E(HARM)=1683.294 E(CDIH)=10.298 E(NCS )=0.000 E(NOE )=68.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4027.105 E(kin)=7287.465 temperature=400.592 | | Etotal =-11314.570 grad(E)=33.747 E(BOND)=2679.302 E(ANGL)=1868.814 | | E(DIHE)=871.719 E(IMPR)=133.106 E(VDW )=1082.539 E(ELEC)=-19819.234 | | E(HARM)=1789.163 E(CDIH)=13.569 E(NCS )=0.000 E(NOE )=66.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.186 E(kin)=86.166 temperature=4.737 | | Etotal =96.976 grad(E)=0.498 E(BOND)=87.168 E(ANGL)=55.774 | | E(DIHE)=6.492 E(IMPR)=5.315 E(VDW )=38.954 E(ELEC)=65.330 | | E(HARM)=50.944 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=5.350 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4366.392 E(kin)=7139.838 temperature=392.477 | | Etotal =-11506.230 grad(E)=33.313 E(BOND)=2626.976 E(ANGL)=1843.570 | | E(DIHE)=874.060 E(IMPR)=132.070 E(VDW )=1086.580 E(ELEC)=-19846.069 | | E(HARM)=1698.667 E(CDIH)=11.800 E(NCS )=0.000 E(NOE )=66.116 | | 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 200 steps ----------------------- | E(kin)+E(total)=864.337 E(kin)=305.186 temperature=16.776 | | Etotal =644.530 grad(E)=1.230 E(BOND)=152.119 E(ANGL)=111.488 | | E(DIHE)=7.056 E(IMPR)=7.192 E(VDW )=90.099 E(ELEC)=192.602 | | E(HARM)=352.784 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=8.826 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87012 -36.47912 -25.35573 velocity [A/ps] : -0.03040 0.01383 -0.00776 ang. mom. [amu A/ps] :-297080.77879 187479.04718 37234.82176 kin. ener. [Kcal/mol] : 0.42871 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: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87012 -36.47912 -25.35573 velocity [A/ps] : -0.03791 -0.00637 0.00146 ang. mom. [amu A/ps] : 172549.60083-123849.51791 191748.16821 kin. ener. [Kcal/mol] : 0.53963 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87012 -36.47912 -25.35573 velocity [A/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)=-4157.261 E(kin)=9128.681 temperature=501.804 | | Etotal =-13285.942 grad(E)=32.335 E(BOND)=2604.849 E(ANGL)=1786.439 | | E(DIHE)=883.651 E(IMPR)=127.459 E(VDW )=1098.466 E(ELEC)=-19865.850 | | E(HARM)=0.000 E(CDIH)=10.298 E(NCS )=0.000 E(NOE )=68.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-107.015 E(kin)=8882.774 temperature=488.286 | | Etotal =-8989.789 grad(E)=38.124 E(BOND)=3401.040 E(ANGL)=2353.662 | | E(DIHE)=880.156 E(IMPR)=165.181 E(VDW )=893.629 E(ELEC)=-19214.894 | | E(HARM)=2465.000 E(CDIH)=13.338 E(NCS )=0.000 E(NOE )=53.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1905.509 E(kin)=8426.887 temperature=463.226 | | Etotal =-10332.396 grad(E)=36.313 E(BOND)=3079.615 E(ANGL)=2126.216 | | E(DIHE)=881.034 E(IMPR)=141.019 E(VDW )=1040.766 E(ELEC)=-19544.417 | | E(HARM)=1860.088 E(CDIH)=13.835 E(NCS )=0.000 E(NOE )=69.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1380.044 E(kin)=321.367 temperature=17.666 | | Etotal =1264.363 grad(E)=1.559 E(BOND)=207.783 E(ANGL)=157.419 | | E(DIHE)=1.827 E(IMPR)=10.254 E(VDW )=109.548 E(ELEC)=217.453 | | E(HARM)=837.488 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=8.876 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-234.340 E(kin)=8938.418 temperature=491.345 | | Etotal =-9172.758 grad(E)=38.875 E(BOND)=3384.074 E(ANGL)=2375.838 | | E(DIHE)=890.063 E(IMPR)=145.079 E(VDW )=1166.342 E(ELEC)=-19375.249 | | E(HARM)=2143.560 E(CDIH)=10.922 E(NCS )=0.000 E(NOE )=86.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-141.915 E(kin)=9120.816 temperature=501.371 | | Etotal =-9262.730 grad(E)=38.220 E(BOND)=3355.782 E(ANGL)=2317.235 | | E(DIHE)=880.513 E(IMPR)=152.917 E(VDW )=1014.950 E(ELEC)=-19255.281 | | E(HARM)=2183.042 E(CDIH)=14.827 E(NCS )=0.000 E(NOE )=73.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.583 E(kin)=122.415 temperature=6.729 | | Etotal =151.461 grad(E)=0.621 E(BOND)=93.005 E(ANGL)=81.791 | | E(DIHE)=3.662 E(IMPR)=8.181 E(VDW )=82.005 E(ELEC)=90.746 | | E(HARM)=104.524 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=6.195 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1023.712 E(kin)=8773.851 temperature=482.299 | | Etotal =-9797.563 grad(E)=37.267 E(BOND)=3217.699 E(ANGL)=2221.725 | | E(DIHE)=880.774 E(IMPR)=146.968 E(VDW )=1027.858 E(ELEC)=-19399.849 | | E(HARM)=2021.565 E(CDIH)=14.331 E(NCS )=0.000 E(NOE )=71.366 | | 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 100 steps ----------------------- | E(kin)+E(total)=1317.038 E(kin)=423.693 temperature=23.290 | | Etotal =1047.293 grad(E)=1.522 E(BOND)=212.082 E(ANGL)=157.662 | | E(DIHE)=2.905 E(IMPR)=11.019 E(VDW )=97.619 E(ELEC)=220.591 | | E(HARM)=618.248 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=7.890 | | 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 588208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-266.846 E(kin)=9028.675 temperature=496.306 | | Etotal =-9295.521 grad(E)=37.898 E(BOND)=3210.327 E(ANGL)=2342.801 | | E(DIHE)=873.034 E(IMPR)=156.504 E(VDW )=997.901 E(ELEC)=-19151.309 | | E(HARM)=2174.325 E(CDIH)=11.329 E(NCS )=0.000 E(NOE )=89.568 | | 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)=-285.089 E(kin)=9101.335 temperature=500.300 | | Etotal =-9386.424 grad(E)=38.036 E(BOND)=3304.874 E(ANGL)=2306.825 | | E(DIHE)=881.784 E(IMPR)=143.797 E(VDW )=1044.259 E(ELEC)=-19284.423 | | E(HARM)=2120.540 E(CDIH)=15.793 E(NCS )=0.000 E(NOE )=80.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.403 E(kin)=93.922 temperature=5.163 | | Etotal =94.712 grad(E)=0.556 E(BOND)=64.365 E(ANGL)=73.219 | | E(DIHE)=4.335 E(IMPR)=6.881 E(VDW )=82.371 E(ELEC)=80.423 | | E(HARM)=29.749 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=10.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-777.504 E(kin)=8883.012 temperature=488.299 | | Etotal =-9660.517 grad(E)=37.523 E(BOND)=3246.757 E(ANGL)=2250.092 | | E(DIHE)=881.110 E(IMPR)=145.911 E(VDW )=1033.325 E(ELEC)=-19361.374 | | E(HARM)=2054.557 E(CDIH)=14.819 E(NCS )=0.000 E(NOE )=74.286 | | 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 150 steps ----------------------- | E(kin)+E(total)=1130.497 E(kin)=382.687 temperature=21.036 | | Etotal =878.504 grad(E)=1.334 E(BOND)=181.812 E(ANGL)=141.308 | | E(DIHE)=3.481 E(IMPR)=9.948 E(VDW )=93.136 E(ELEC)=193.796 | | E(HARM)=507.240 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=9.691 | | 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 587177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-415.199 E(kin)=9289.214 temperature=510.628 | | Etotal =-9704.413 grad(E)=37.012 E(BOND)=3272.767 E(ANGL)=2165.024 | | E(DIHE)=886.314 E(IMPR)=143.804 E(VDW )=1081.131 E(ELEC)=-19358.309 | | E(HARM)=2008.496 E(CDIH)=26.638 E(NCS )=0.000 E(NOE )=69.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-287.426 E(kin)=9125.631 temperature=501.636 | | Etotal =-9413.057 grad(E)=38.012 E(BOND)=3306.382 E(ANGL)=2321.003 | | E(DIHE)=882.804 E(IMPR)=156.249 E(VDW )=1043.867 E(ELEC)=-19329.768 | | E(HARM)=2117.897 E(CDIH)=16.860 E(NCS )=0.000 E(NOE )=71.649 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.163 E(kin)=106.509 temperature=5.855 | | Etotal =133.035 grad(E)=0.649 E(BOND)=86.956 E(ANGL)=69.510 | | E(DIHE)=6.168 E(IMPR)=4.123 E(VDW )=22.373 E(ELEC)=63.132 | | E(HARM)=55.593 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=10.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-654.985 E(kin)=8943.667 temperature=491.633 | | Etotal =-9598.652 grad(E)=37.645 E(BOND)=3261.663 E(ANGL)=2267.820 | | E(DIHE)=881.534 E(IMPR)=148.495 E(VDW )=1035.961 E(ELEC)=-19353.472 | | E(HARM)=2070.392 E(CDIH)=15.329 E(NCS )=0.000 E(NOE )=73.627 | | 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 200 steps ----------------------- | E(kin)+E(total)=1002.287 E(kin)=351.725 temperature=19.334 | | Etotal =771.189 grad(E)=1.218 E(BOND)=165.374 E(ANGL)=130.869 | | E(DIHE)=4.375 E(IMPR)=9.926 E(VDW )=81.558 E(ELEC)=171.322 | | E(HARM)=441.015 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=9.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/ps] : -0.03400 0.00227 0.01983 ang. mom. [amu A/ps] :-182913.53190 193410.03156-109228.01723 kin. ener. [Kcal/mol] : 0.56681 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: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6103 SELRPN: 0 atoms have been selected out of 6103 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/ps] : -0.00887 0.00589 -0.02505 ang. mom. [amu A/ps] : 320685.60786 174565.76163-160781.36998 kin. ener. [Kcal/mol] : 0.27016 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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 15181 exclusions, 5043 interactions(1-4) and 10138 GB exclusions NBONDS: found 586104 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)=-854.874 E(kin)=9085.408 temperature=499.425 | | Etotal =-9940.282 grad(E)=36.546 E(BOND)=3272.767 E(ANGL)=2165.024 | | E(DIHE)=2658.941 E(IMPR)=143.804 E(VDW )=1081.131 E(ELEC)=-19358.309 | | E(HARM)=0.000 E(CDIH)=26.638 E(NCS )=0.000 E(NOE )=69.721 | | 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 586243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-703.898 E(kin)=9187.830 temperature=505.055 | | Etotal =-9891.728 grad(E)=36.858 E(BOND)=3152.428 E(ANGL)=2330.878 | | E(DIHE)=2216.380 E(IMPR)=173.189 E(VDW )=836.445 E(ELEC)=-18734.327 | | E(HARM)=0.000 E(CDIH)=24.397 E(NCS )=0.000 E(NOE )=108.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-653.424 E(kin)=9080.242 temperature=499.141 | | Etotal =-9733.666 grad(E)=37.026 E(BOND)=3166.752 E(ANGL)=2392.893 | | E(DIHE)=2409.547 E(IMPR)=171.458 E(VDW )=1077.593 E(ELEC)=-19060.244 | | E(HARM)=0.000 E(CDIH)=19.534 E(NCS )=0.000 E(NOE )=88.800 | | 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)=128.651 E(kin)=138.410 temperature=7.608 | | Etotal =165.874 grad(E)=0.447 E(BOND)=98.342 E(ANGL)=72.059 | | E(DIHE)=116.341 E(IMPR)=12.238 E(VDW )=142.088 E(ELEC)=215.166 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=11.501 | | 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 587121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1264.731 E(kin)=9079.043 temperature=499.075 | | Etotal =-10343.774 grad(E)=36.583 E(BOND)=3079.058 E(ANGL)=2458.831 | | E(DIHE)=2085.817 E(IMPR)=193.973 E(VDW )=695.838 E(ELEC)=-18973.718 | | E(HARM)=0.000 E(CDIH)=29.652 E(NCS )=0.000 E(NOE )=86.775 | | 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)=-1007.720 E(kin)=9162.297 temperature=503.652 | | Etotal =-10170.017 grad(E)=36.690 E(BOND)=3091.077 E(ANGL)=2424.979 | | E(DIHE)=2124.324 E(IMPR)=182.794 E(VDW )=724.155 E(ELEC)=-18835.616 | | E(HARM)=0.000 E(CDIH)=21.036 E(NCS )=0.000 E(NOE )=97.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=171.151 E(kin)=97.970 temperature=5.385 | | Etotal =183.735 grad(E)=0.523 E(BOND)=86.079 E(ANGL)=49.730 | | E(DIHE)=35.719 E(IMPR)=7.694 E(VDW )=43.529 E(ELEC)=78.960 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=15.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-830.572 E(kin)=9121.270 temperature=501.396 | | Etotal =-9951.842 grad(E)=36.858 E(BOND)=3128.915 E(ANGL)=2408.936 | | E(DIHE)=2266.936 E(IMPR)=177.126 E(VDW )=900.874 E(ELEC)=-18947.930 | | E(HARM)=0.000 E(CDIH)=20.285 E(NCS )=0.000 E(NOE )=93.016 | | 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 100 steps ----------------------- | E(kin)+E(total)=233.031 E(kin)=126.732 temperature=6.966 | | Etotal =279.709 grad(E)=0.515 E(BOND)=99.860 E(ANGL)=63.954 | | E(DIHE)=166.565 E(IMPR)=11.688 E(VDW )=205.600 E(ELEC)=197.180 | | E(HARM)=0.000 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=14.045 | | 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 590378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1388.996 E(kin)=9155.482 temperature=503.277 | | Etotal =-10544.478 grad(E)=36.542 E(BOND)=2974.776 E(ANGL)=2523.147 | | E(DIHE)=1975.549 E(IMPR)=208.357 E(VDW )=716.665 E(ELEC)=-19060.908 | | E(HARM)=0.000 E(CDIH)=15.230 E(NCS )=0.000 E(NOE )=102.707 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1337.190 E(kin)=9114.947 temperature=501.049 | | Etotal =-10452.137 grad(E)=36.363 E(BOND)=3042.488 E(ANGL)=2476.759 | | E(DIHE)=2029.995 E(IMPR)=195.045 E(VDW )=658.562 E(ELEC)=-18976.219 | | E(HARM)=0.000 E(CDIH)=19.292 E(NCS )=0.000 E(NOE )=101.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.895 E(kin)=81.275 temperature=4.468 | | Etotal =94.358 grad(E)=0.396 E(BOND)=69.165 E(ANGL)=48.879 | | E(DIHE)=28.595 E(IMPR)=11.214 E(VDW )=29.050 E(ELEC)=41.571 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=11.178 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-999.444 E(kin)=9119.162 temperature=501.280 | | Etotal =-10118.607 grad(E)=36.693 E(BOND)=3100.106 E(ANGL)=2431.544 | | E(DIHE)=2187.955 E(IMPR)=183.099 E(VDW )=820.103 E(ELEC)=-18957.359 | | E(HARM)=0.000 E(CDIH)=19.954 E(NCS )=0.000 E(NOE )=95.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=307.111 E(kin)=113.658 temperature=6.248 | | Etotal =332.787 grad(E)=0.532 E(BOND)=99.511 E(ANGL)=67.419 | | E(DIHE)=176.760 E(IMPR)=14.295 E(VDW )=203.741 E(ELEC)=163.322 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=13.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1657.464 E(kin)=9061.532 temperature=498.112 | | Etotal =-10718.996 grad(E)=36.497 E(BOND)=3027.638 E(ANGL)=2552.953 | | E(DIHE)=1935.730 E(IMPR)=206.274 E(VDW )=791.796 E(ELEC)=-19358.756 | | E(HARM)=0.000 E(CDIH)=21.113 E(NCS )=0.000 E(NOE )=104.257 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1506.744 E(kin)=9128.212 temperature=501.778 | | Etotal =-10634.957 grad(E)=36.209 E(BOND)=3020.208 E(ANGL)=2537.840 | | E(DIHE)=1946.254 E(IMPR)=204.896 E(VDW )=744.693 E(ELEC)=-19207.066 | | E(HARM)=0.000 E(CDIH)=18.952 E(NCS )=0.000 E(NOE )=99.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.114 E(kin)=78.741 temperature=4.328 | | Etotal =121.245 grad(E)=0.419 E(BOND)=74.504 E(ANGL)=40.029 | | E(DIHE)=9.821 E(IMPR)=5.378 E(VDW )=34.317 E(ELEC)=101.801 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=5.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1126.269 E(kin)=9121.425 temperature=501.405 | | Etotal =-10247.694 grad(E)=36.572 E(BOND)=3080.131 E(ANGL)=2458.118 | | E(DIHE)=2127.530 E(IMPR)=188.548 E(VDW )=801.251 E(ELEC)=-19019.786 | | E(HARM)=0.000 E(CDIH)=19.704 E(NCS )=0.000 E(NOE )=96.810 | | 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 200 steps ----------------------- | E(kin)+E(total)=347.567 E(kin)=106.085 temperature=5.831 | | Etotal =369.765 grad(E)=0.548 E(BOND)=100.058 E(ANGL)=76.994 | | E(DIHE)=185.502 E(IMPR)=15.798 E(VDW )=180.259 E(ELEC)=185.169 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=12.373 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 602065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1872.393 E(kin)=9085.584 temperature=499.435 | | Etotal =-10957.976 grad(E)=36.222 E(BOND)=3014.995 E(ANGL)=2555.075 | | E(DIHE)=1963.888 E(IMPR)=210.596 E(VDW )=820.860 E(ELEC)=-19644.008 | | E(HARM)=0.000 E(CDIH)=22.737 E(NCS )=0.000 E(NOE )=97.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1712.358 E(kin)=9122.982 temperature=501.490 | | Etotal =-10835.340 grad(E)=36.022 E(BOND)=2998.941 E(ANGL)=2503.867 | | E(DIHE)=1942.911 E(IMPR)=212.236 E(VDW )=875.496 E(ELEC)=-19498.413 | | E(HARM)=0.000 E(CDIH)=23.472 E(NCS )=0.000 E(NOE )=106.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.621 E(kin)=56.066 temperature=3.082 | | Etotal =113.346 grad(E)=0.233 E(BOND)=58.389 E(ANGL)=34.539 | | E(DIHE)=10.994 E(IMPR)=4.600 E(VDW )=43.830 E(ELEC)=82.409 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=5.206 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1243.487 E(kin)=9121.736 temperature=501.422 | | Etotal =-10365.223 grad(E)=36.462 E(BOND)=3063.893 E(ANGL)=2467.268 | | E(DIHE)=2090.606 E(IMPR)=193.286 E(VDW )=816.100 E(ELEC)=-19115.511 | | E(HARM)=0.000 E(CDIH)=20.457 E(NCS )=0.000 E(NOE )=98.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=391.153 E(kin)=98.144 temperature=5.395 | | Etotal =408.904 grad(E)=0.547 E(BOND)=98.721 E(ANGL)=72.911 | | E(DIHE)=181.676 E(IMPR)=17.137 E(VDW )=165.109 E(ELEC)=255.816 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=11.910 | | 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 609779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2011.510 E(kin)=9042.610 temperature=497.072 | | Etotal =-11054.119 grad(E)=36.008 E(BOND)=3068.202 E(ANGL)=2507.923 | | E(DIHE)=1950.534 E(IMPR)=200.862 E(VDW )=780.085 E(ELEC)=-19665.714 | | E(HARM)=0.000 E(CDIH)=13.877 E(NCS )=0.000 E(NOE )=90.111 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1904.844 E(kin)=9111.339 temperature=500.850 | | Etotal =-11016.183 grad(E)=35.765 E(BOND)=2967.901 E(ANGL)=2494.379 | | E(DIHE)=1956.633 E(IMPR)=197.798 E(VDW )=763.215 E(ELEC)=-19527.139 | | E(HARM)=0.000 E(CDIH)=24.955 E(NCS )=0.000 E(NOE )=106.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.977 E(kin)=63.877 temperature=3.511 | | Etotal =87.118 grad(E)=0.407 E(BOND)=57.017 E(ANGL)=48.109 | | E(DIHE)=9.043 E(IMPR)=8.225 E(VDW )=19.061 E(ELEC)=71.260 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=8.856 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1353.713 E(kin)=9120.003 temperature=501.327 | | Etotal =-10473.717 grad(E)=36.346 E(BOND)=3047.894 E(ANGL)=2471.786 | | E(DIHE)=2068.277 E(IMPR)=194.038 E(VDW )=807.286 E(ELEC)=-19184.116 | | E(HARM)=0.000 E(CDIH)=21.207 E(NCS )=0.000 E(NOE )=99.911 | | 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 300 steps ----------------------- | E(kin)+E(total)=434.319 E(kin)=93.391 temperature=5.134 | | Etotal =446.603 grad(E)=0.587 E(BOND)=99.715 E(ANGL)=70.127 | | E(DIHE)=173.239 E(IMPR)=16.088 E(VDW )=152.205 E(ELEC)=280.916 | | E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=11.785 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2093.928 E(kin)=9159.711 temperature=503.509 | | Etotal =-11253.640 grad(E)=35.364 E(BOND)=2975.024 E(ANGL)=2424.189 | | E(DIHE)=1907.903 E(IMPR)=197.647 E(VDW )=903.952 E(ELEC)=-19797.322 | | E(HARM)=0.000 E(CDIH)=22.080 E(NCS )=0.000 E(NOE )=112.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2041.001 E(kin)=9107.796 temperature=500.656 | | Etotal =-11148.797 grad(E)=35.659 E(BOND)=2949.102 E(ANGL)=2485.782 | | E(DIHE)=1946.146 E(IMPR)=203.462 E(VDW )=798.247 E(ELEC)=-19657.074 | | E(HARM)=0.000 E(CDIH)=23.087 E(NCS )=0.000 E(NOE )=102.450 | | 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)=22.872 E(kin)=48.728 temperature=2.679 | | Etotal =57.404 grad(E)=0.318 E(BOND)=52.251 E(ANGL)=38.425 | | E(DIHE)=17.271 E(IMPR)=4.245 E(VDW )=41.911 E(ELEC)=48.293 | | E(HARM)=0.000 E(CDIH)=5.952 E(NCS )=0.000 E(NOE )=10.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1451.897 E(kin)=9118.260 temperature=501.231 | | Etotal =-10570.157 grad(E)=36.248 E(BOND)=3033.781 E(ANGL)=2473.786 | | E(DIHE)=2050.830 E(IMPR)=195.384 E(VDW )=805.995 E(ELEC)=-19251.681 | | E(HARM)=0.000 E(CDIH)=21.475 E(NCS )=0.000 E(NOE )=100.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=468.616 E(kin)=88.506 temperature=4.865 | | Etotal =476.693 grad(E)=0.606 E(BOND)=100.537 E(ANGL)=66.710 | | E(DIHE)=166.113 E(IMPR)=15.340 E(VDW )=141.837 E(ELEC)=308.811 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=11.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2154.509 E(kin)=9066.466 temperature=498.384 | | Etotal =-11220.975 grad(E)=35.622 E(BOND)=2998.251 E(ANGL)=2455.622 | | E(DIHE)=1946.489 E(IMPR)=191.001 E(VDW )=706.361 E(ELEC)=-19618.767 | | E(HARM)=0.000 E(CDIH)=15.710 E(NCS )=0.000 E(NOE )=84.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2098.026 E(kin)=9101.432 temperature=500.306 | | Etotal =-11199.458 grad(E)=35.588 E(BOND)=2932.058 E(ANGL)=2512.287 | | E(DIHE)=1943.559 E(IMPR)=200.850 E(VDW )=787.001 E(ELEC)=-19695.892 | | E(HARM)=0.000 E(CDIH)=23.930 E(NCS )=0.000 E(NOE )=96.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.019 E(kin)=49.274 temperature=2.709 | | Etotal =55.869 grad(E)=0.235 E(BOND)=56.211 E(ANGL)=36.710 | | E(DIHE)=11.043 E(IMPR)=8.296 E(VDW )=96.326 E(ELEC)=69.365 | | E(HARM)=0.000 E(CDIH)=7.883 E(NCS )=0.000 E(NOE )=6.458 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1532.663 E(kin)=9116.156 temperature=501.115 | | Etotal =-10648.819 grad(E)=36.165 E(BOND)=3021.066 E(ANGL)=2478.598 | | E(DIHE)=2037.421 E(IMPR)=196.067 E(VDW )=803.620 E(ELEC)=-19307.208 | | E(HARM)=0.000 E(CDIH)=21.782 E(NCS )=0.000 E(NOE )=99.833 | | 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 400 steps ----------------------- | E(kin)+E(total)=487.747 E(kin)=84.786 temperature=4.661 | | Etotal =492.480 grad(E)=0.613 E(BOND)=101.838 E(ANGL)=64.996 | | E(DIHE)=159.431 E(IMPR)=14.757 E(VDW )=137.122 E(ELEC)=325.004 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=11.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2182.829 E(kin)=9199.398 temperature=505.691 | | Etotal =-11382.227 grad(E)=35.365 E(BOND)=2878.350 E(ANGL)=2393.824 | | E(DIHE)=1925.898 E(IMPR)=187.221 E(VDW )=742.472 E(ELEC)=-19634.627 | | E(HARM)=0.000 E(CDIH)=21.965 E(NCS )=0.000 E(NOE )=102.670 | | 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)=-2155.489 E(kin)=9103.305 temperature=500.409 | | Etotal =-11258.794 grad(E)=35.447 E(BOND)=2907.960 E(ANGL)=2415.242 | | E(DIHE)=1942.652 E(IMPR)=185.473 E(VDW )=707.453 E(ELEC)=-19530.818 | | E(HARM)=0.000 E(CDIH)=20.625 E(NCS )=0.000 E(NOE )=92.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.672 E(kin)=55.033 temperature=3.025 | | Etotal =55.736 grad(E)=0.176 E(BOND)=52.376 E(ANGL)=39.581 | | E(DIHE)=11.793 E(IMPR)=5.223 E(VDW )=37.404 E(ELEC)=65.363 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=11.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1601.866 E(kin)=9114.728 temperature=501.037 | | Etotal =-10716.594 grad(E)=36.085 E(BOND)=3008.499 E(ANGL)=2471.559 | | E(DIHE)=2026.891 E(IMPR)=194.890 E(VDW )=792.935 E(ELEC)=-19332.053 | | E(HARM)=0.000 E(CDIH)=21.654 E(NCS )=0.000 E(NOE )=99.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=499.811 E(kin)=82.114 temperature=4.514 | | Etotal =502.673 grad(E)=0.623 E(BOND)=103.860 E(ANGL)=65.769 | | E(DIHE)=153.285 E(IMPR)=14.411 E(VDW )=133.349 E(ELEC)=315.126 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=11.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2398.656 E(kin)=9077.826 temperature=499.008 | | Etotal =-11476.483 grad(E)=35.464 E(BOND)=2881.621 E(ANGL)=2446.651 | | E(DIHE)=1910.782 E(IMPR)=196.964 E(VDW )=653.788 E(ELEC)=-19664.603 | | E(HARM)=0.000 E(CDIH)=21.679 E(NCS )=0.000 E(NOE )=76.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2282.419 E(kin)=9119.425 temperature=501.295 | | Etotal =-11401.844 grad(E)=35.403 E(BOND)=2908.520 E(ANGL)=2443.317 | | E(DIHE)=1925.712 E(IMPR)=199.782 E(VDW )=651.649 E(ELEC)=-19644.971 | | E(HARM)=0.000 E(CDIH)=19.667 E(NCS )=0.000 E(NOE )=94.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.864 E(kin)=49.094 temperature=2.699 | | Etotal =75.779 grad(E)=0.166 E(BOND)=49.516 E(ANGL)=47.110 | | E(DIHE)=12.339 E(IMPR)=9.277 E(VDW )=47.352 E(ELEC)=32.962 | | E(HARM)=0.000 E(CDIH)=6.739 E(NCS )=0.000 E(NOE )=9.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1669.921 E(kin)=9115.198 temperature=501.062 | | Etotal =-10785.119 grad(E)=36.017 E(BOND)=2998.501 E(ANGL)=2468.734 | | E(DIHE)=2016.773 E(IMPR)=195.379 E(VDW )=778.806 E(ELEC)=-19363.345 | | E(HARM)=0.000 E(CDIH)=21.455 E(NCS )=0.000 E(NOE )=98.576 | | 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 500 steps ----------------------- | E(kin)+E(total)=516.541 E(kin)=79.445 temperature=4.367 | | Etotal =519.854 grad(E)=0.628 E(BOND)=104.178 E(ANGL)=64.705 | | E(DIHE)=148.605 E(IMPR)=14.060 E(VDW )=134.256 E(ELEC)=313.520 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=11.327 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2306.249 E(kin)=9038.779 temperature=496.862 | | Etotal =-11345.029 grad(E)=35.643 E(BOND)=2906.387 E(ANGL)=2417.523 | | E(DIHE)=1956.057 E(IMPR)=196.716 E(VDW )=667.239 E(ELEC)=-19621.073 | | E(HARM)=0.000 E(CDIH)=23.075 E(NCS )=0.000 E(NOE )=109.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2337.624 E(kin)=9084.252 temperature=499.361 | | Etotal =-11421.875 grad(E)=35.363 E(BOND)=2899.660 E(ANGL)=2416.558 | | E(DIHE)=1937.596 E(IMPR)=198.208 E(VDW )=691.274 E(ELEC)=-19683.929 | | E(HARM)=0.000 E(CDIH)=21.962 E(NCS )=0.000 E(NOE )=96.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.062 E(kin)=48.188 temperature=2.649 | | Etotal =49.499 grad(E)=0.200 E(BOND)=48.246 E(ANGL)=36.477 | | E(DIHE)=13.628 E(IMPR)=8.752 E(VDW )=33.389 E(ELEC)=28.288 | | E(HARM)=0.000 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=6.840 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1730.622 E(kin)=9112.385 temperature=500.908 | | Etotal =-10843.006 grad(E)=35.958 E(BOND)=2989.515 E(ANGL)=2463.991 | | E(DIHE)=2009.575 E(IMPR)=195.637 E(VDW )=770.849 E(ELEC)=-19392.489 | | E(HARM)=0.000 E(CDIH)=21.501 E(NCS )=0.000 E(NOE )=98.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=528.665 E(kin)=77.640 temperature=4.268 | | Etotal =528.594 grad(E)=0.630 E(BOND)=104.333 E(ANGL)=64.437 | | E(DIHE)=143.564 E(IMPR)=13.687 E(VDW )=130.846 E(ELEC)=312.931 | | E(HARM)=0.000 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=11.007 | | 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 656408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2278.444 E(kin)=9153.991 temperature=503.195 | | Etotal =-11432.435 grad(E)=35.323 E(BOND)=2831.504 E(ANGL)=2436.236 | | E(DIHE)=1942.661 E(IMPR)=204.898 E(VDW )=663.952 E(ELEC)=-19641.767 | | E(HARM)=0.000 E(CDIH)=26.588 E(NCS )=0.000 E(NOE )=103.492 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2318.350 E(kin)=9093.532 temperature=499.871 | | Etotal =-11411.882 grad(E)=35.378 E(BOND)=2905.645 E(ANGL)=2460.607 | | E(DIHE)=1936.683 E(IMPR)=198.469 E(VDW )=677.350 E(ELEC)=-19715.023 | | E(HARM)=0.000 E(CDIH)=19.308 E(NCS )=0.000 E(NOE )=105.079 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.428 E(kin)=46.321 temperature=2.546 | | Etotal =51.767 grad(E)=0.287 E(BOND)=49.769 E(ANGL)=38.228 | | E(DIHE)=13.355 E(IMPR)=3.892 E(VDW )=14.170 E(ELEC)=38.950 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=8.352 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1779.599 E(kin)=9110.814 temperature=500.821 | | Etotal =-10890.413 grad(E)=35.909 E(BOND)=2982.526 E(ANGL)=2463.709 | | E(DIHE)=2003.501 E(IMPR)=195.873 E(VDW )=763.057 E(ELEC)=-19419.367 | | E(HARM)=0.000 E(CDIH)=21.318 E(NCS )=0.000 E(NOE )=98.970 | | 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 600 steps ----------------------- | E(kin)+E(total)=531.621 E(kin)=75.707 temperature=4.162 | | Etotal =530.162 grad(E)=0.630 E(BOND)=103.547 E(ANGL)=62.680 | | E(DIHE)=138.974 E(IMPR)=13.175 E(VDW )=127.978 E(ELEC)=312.791 | | E(HARM)=0.000 E(CDIH)=5.928 E(NCS )=0.000 E(NOE )=10.966 | | 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 665566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2351.248 E(kin)=9146.164 temperature=502.765 | | Etotal =-11497.412 grad(E)=35.302 E(BOND)=2844.744 E(ANGL)=2439.482 | | E(DIHE)=1922.818 E(IMPR)=214.378 E(VDW )=654.777 E(ELEC)=-19699.304 | | E(HARM)=0.000 E(CDIH)=18.787 E(NCS )=0.000 E(NOE )=106.906 | | 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)=-2345.782 E(kin)=9105.384 temperature=500.523 | | Etotal =-11451.166 grad(E)=35.381 E(BOND)=2910.538 E(ANGL)=2449.945 | | E(DIHE)=1942.562 E(IMPR)=202.222 E(VDW )=665.486 E(ELEC)=-19743.141 | | E(HARM)=0.000 E(CDIH)=22.041 E(NCS )=0.000 E(NOE )=99.181 | | 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)=50.310 E(kin)=59.291 temperature=3.259 | | Etotal =68.531 grad(E)=0.172 E(BOND)=39.016 E(ANGL)=31.906 | | E(DIHE)=14.727 E(IMPR)=12.446 E(VDW )=44.576 E(ELEC)=44.249 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=9.851 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1823.152 E(kin)=9110.396 temperature=500.798 | | Etotal =-10933.547 grad(E)=35.869 E(BOND)=2976.988 E(ANGL)=2462.650 | | E(DIHE)=1998.813 E(IMPR)=196.361 E(VDW )=755.552 E(ELEC)=-19444.273 | | E(HARM)=0.000 E(CDIH)=21.374 E(NCS )=0.000 E(NOE )=98.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=532.764 E(kin)=74.587 temperature=4.100 | | Etotal =531.168 grad(E)=0.623 E(BOND)=101.894 E(ANGL)=60.978 | | E(DIHE)=134.568 E(IMPR)=13.229 E(VDW )=126.283 E(ELEC)=312.900 | | E(HARM)=0.000 E(CDIH)=5.837 E(NCS )=0.000 E(NOE )=10.884 | | 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 672272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2445.492 E(kin)=9122.846 temperature=501.483 | | Etotal =-11568.337 grad(E)=35.027 E(BOND)=2868.447 E(ANGL)=2371.219 | | E(DIHE)=1923.194 E(IMPR)=223.856 E(VDW )=705.390 E(ELEC)=-19771.488 | | E(HARM)=0.000 E(CDIH)=28.213 E(NCS )=0.000 E(NOE )=82.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2408.771 E(kin)=9106.150 temperature=500.565 | | Etotal =-11514.920 grad(E)=35.316 E(BOND)=2893.931 E(ANGL)=2415.470 | | E(DIHE)=1932.422 E(IMPR)=215.594 E(VDW )=649.314 E(ELEC)=-19739.615 | | E(HARM)=0.000 E(CDIH)=21.177 E(NCS )=0.000 E(NOE )=96.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.415 E(kin)=44.524 temperature=2.447 | | Etotal =50.650 grad(E)=0.185 E(BOND)=50.504 E(ANGL)=43.312 | | E(DIHE)=13.332 E(IMPR)=5.998 E(VDW )=34.562 E(ELEC)=39.309 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=4.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1864.981 E(kin)=9110.093 temperature=500.782 | | Etotal =-10975.074 grad(E)=35.829 E(BOND)=2971.056 E(ANGL)=2459.280 | | E(DIHE)=1994.071 E(IMPR)=197.735 E(VDW )=747.963 E(ELEC)=-19465.369 | | E(HARM)=0.000 E(CDIH)=21.360 E(NCS )=0.000 E(NOE )=98.829 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=535.149 E(kin)=72.860 temperature=4.005 | | Etotal =533.468 grad(E)=0.619 E(BOND)=101.393 E(ANGL)=61.109 | | E(DIHE)=130.844 E(IMPR)=13.770 E(VDW )=125.069 E(ELEC)=311.141 | | E(HARM)=0.000 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=10.576 | | 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 678008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2466.229 E(kin)=9034.599 temperature=496.632 | | Etotal =-11500.828 grad(E)=35.331 E(BOND)=2863.017 E(ANGL)=2445.948 | | E(DIHE)=1919.755 E(IMPR)=220.802 E(VDW )=639.514 E(ELEC)=-19709.203 | | E(HARM)=0.000 E(CDIH)=25.976 E(NCS )=0.000 E(NOE )=93.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2395.475 E(kin)=9096.553 temperature=500.038 | | Etotal =-11492.028 grad(E)=35.328 E(BOND)=2892.173 E(ANGL)=2422.433 | | E(DIHE)=1921.580 E(IMPR)=220.906 E(VDW )=605.092 E(ELEC)=-19679.139 | | E(HARM)=0.000 E(CDIH)=20.829 E(NCS )=0.000 E(NOE )=104.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.601 E(kin)=54.183 temperature=2.978 | | Etotal =69.999 grad(E)=0.233 E(BOND)=52.742 E(ANGL)=33.239 | | E(DIHE)=6.682 E(IMPR)=5.610 E(VDW )=52.100 E(ELEC)=58.382 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=8.436 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1900.348 E(kin)=9109.190 temperature=500.732 | | Etotal =-11009.538 grad(E)=35.796 E(BOND)=2965.797 E(ANGL)=2456.824 | | E(DIHE)=1989.238 E(IMPR)=199.280 E(VDW )=738.439 E(ELEC)=-19479.620 | | E(HARM)=0.000 E(CDIH)=21.325 E(NCS )=0.000 E(NOE )=99.180 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=533.817 E(kin)=71.846 temperature=3.949 | | Etotal =531.573 grad(E)=0.614 E(BOND)=100.835 E(ANGL)=60.362 | | E(DIHE)=127.706 E(IMPR)=14.577 E(VDW )=126.690 E(ELEC)=305.656 | | E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=10.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2432.718 E(kin)=9171.529 temperature=504.159 | | Etotal =-11604.247 grad(E)=34.775 E(BOND)=2825.042 E(ANGL)=2431.930 | | E(DIHE)=1896.914 E(IMPR)=194.562 E(VDW )=603.271 E(ELEC)=-19667.853 | | E(HARM)=0.000 E(CDIH)=32.352 E(NCS )=0.000 E(NOE )=79.535 | | 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)=-2441.235 E(kin)=9093.992 temperature=499.897 | | Etotal =-11535.228 grad(E)=35.240 E(BOND)=2889.428 E(ANGL)=2481.696 | | E(DIHE)=1907.663 E(IMPR)=215.371 E(VDW )=587.045 E(ELEC)=-19731.592 | | E(HARM)=0.000 E(CDIH)=23.560 E(NCS )=0.000 E(NOE )=91.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.092 E(kin)=52.068 temperature=2.862 | | Etotal =62.401 grad(E)=0.237 E(BOND)=46.740 E(ANGL)=44.888 | | E(DIHE)=10.180 E(IMPR)=7.188 E(VDW )=25.046 E(ELEC)=47.516 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=7.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1934.153 E(kin)=9108.240 temperature=500.680 | | Etotal =-11042.393 grad(E)=35.761 E(BOND)=2961.024 E(ANGL)=2458.378 | | E(DIHE)=1984.140 E(IMPR)=200.285 E(VDW )=728.977 E(ELEC)=-19495.368 | | E(HARM)=0.000 E(CDIH)=21.464 E(NCS )=0.000 E(NOE )=98.706 | | 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 800 steps ----------------------- | E(kin)+E(total)=533.285 E(kin)=70.867 temperature=3.896 | | Etotal =530.420 grad(E)=0.612 E(BOND)=100.053 E(ANGL)=59.816 | | E(DIHE)=125.243 E(IMPR)=14.751 E(VDW )=128.178 E(ELEC)=302.403 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=10.540 | | 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 688665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2629.537 E(kin)=9073.441 temperature=498.767 | | Etotal =-11702.978 grad(E)=35.050 E(BOND)=2821.515 E(ANGL)=2413.785 | | E(DIHE)=1934.602 E(IMPR)=188.430 E(VDW )=544.773 E(ELEC)=-19718.616 | | E(HARM)=0.000 E(CDIH)=29.944 E(NCS )=0.000 E(NOE )=82.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2540.675 E(kin)=9118.911 temperature=501.267 | | Etotal =-11659.586 grad(E)=35.135 E(BOND)=2870.526 E(ANGL)=2430.269 | | E(DIHE)=1907.058 E(IMPR)=192.008 E(VDW )=531.954 E(ELEC)=-19702.507 | | E(HARM)=0.000 E(CDIH)=22.806 E(NCS )=0.000 E(NOE )=88.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.023 E(kin)=38.888 temperature=2.138 | | Etotal =66.312 grad(E)=0.229 E(BOND)=48.765 E(ANGL)=27.923 | | E(DIHE)=14.840 E(IMPR)=2.356 E(VDW )=24.038 E(ELEC)=48.541 | | E(HARM)=0.000 E(CDIH)=5.859 E(NCS )=0.000 E(NOE )=6.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1969.831 E(kin)=9108.868 temperature=500.714 | | Etotal =-11078.699 grad(E)=35.724 E(BOND)=2955.700 E(ANGL)=2456.725 | | E(DIHE)=1979.606 E(IMPR)=199.798 E(VDW )=717.387 E(ELEC)=-19507.553 | | E(HARM)=0.000 E(CDIH)=21.543 E(NCS )=0.000 E(NOE )=98.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=536.889 E(kin)=69.441 temperature=3.817 | | Etotal =534.924 grad(E)=0.615 E(BOND)=100.075 E(ANGL)=58.797 | | E(DIHE)=122.903 E(IMPR)=14.454 E(VDW )=132.839 E(ELEC)=297.628 | | E(HARM)=0.000 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=10.618 | | 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 693744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2580.913 E(kin)=9081.800 temperature=499.227 | | Etotal =-11662.714 grad(E)=35.085 E(BOND)=2875.546 E(ANGL)=2450.756 | | E(DIHE)=1918.711 E(IMPR)=189.469 E(VDW )=689.032 E(ELEC)=-19883.989 | | E(HARM)=0.000 E(CDIH)=14.535 E(NCS )=0.000 E(NOE )=83.227 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2601.894 E(kin)=9089.948 temperature=499.674 | | Etotal =-11691.842 grad(E)=35.139 E(BOND)=2862.031 E(ANGL)=2422.285 | | E(DIHE)=1914.840 E(IMPR)=195.952 E(VDW )=628.796 E(ELEC)=-19835.502 | | E(HARM)=0.000 E(CDIH)=18.924 E(NCS )=0.000 E(NOE )=100.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.264 E(kin)=42.158 temperature=2.317 | | Etotal =47.590 grad(E)=0.254 E(BOND)=48.939 E(ANGL)=32.818 | | E(DIHE)=9.883 E(IMPR)=6.697 E(VDW )=38.575 E(ELEC)=42.947 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=9.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2004.946 E(kin)=9107.817 temperature=500.657 | | Etotal =-11112.762 grad(E)=35.692 E(BOND)=2950.497 E(ANGL)=2454.812 | | E(DIHE)=1976.008 E(IMPR)=199.585 E(VDW )=712.465 E(ELEC)=-19525.772 | | E(HARM)=0.000 E(CDIH)=21.398 E(NCS )=0.000 E(NOE )=98.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=541.505 E(kin)=68.350 temperature=3.757 | | Etotal =538.607 grad(E)=0.615 E(BOND)=100.260 E(ANGL)=58.199 | | E(DIHE)=120.380 E(IMPR)=14.163 E(VDW )=130.997 E(ELEC)=299.010 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=10.574 | | 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 698078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2660.200 E(kin)=9121.699 temperature=501.420 | | Etotal =-11781.899 grad(E)=35.028 E(BOND)=2885.841 E(ANGL)=2380.452 | | E(DIHE)=1932.548 E(IMPR)=202.976 E(VDW )=541.266 E(ELEC)=-19828.486 | | E(HARM)=0.000 E(CDIH)=18.373 E(NCS )=0.000 E(NOE )=85.130 | | 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)=-2574.419 E(kin)=9107.352 temperature=500.631 | | Etotal =-11681.771 grad(E)=35.097 E(BOND)=2858.674 E(ANGL)=2436.712 | | E(DIHE)=1912.604 E(IMPR)=202.238 E(VDW )=605.760 E(ELEC)=-19814.853 | | E(HARM)=0.000 E(CDIH)=24.783 E(NCS )=0.000 E(NOE )=92.311 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.155 E(kin)=38.151 temperature=2.097 | | Etotal =56.955 grad(E)=0.125 E(BOND)=47.006 E(ANGL)=27.919 | | E(DIHE)=11.692 E(IMPR)=9.333 E(VDW )=78.841 E(ELEC)=64.632 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=8.376 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-2034.918 E(kin)=9107.792 temperature=500.655 | | Etotal =-11142.710 grad(E)=35.660 E(BOND)=2945.664 E(ANGL)=2453.859 | | E(DIHE)=1972.671 E(IMPR)=199.724 E(VDW )=706.849 E(ELEC)=-19540.987 | | E(HARM)=0.000 E(CDIH)=21.576 E(NCS )=0.000 E(NOE )=97.934 | | 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 950 steps ----------------------- | E(kin)+E(total)=542.238 E(kin)=67.100 temperature=3.688 | | Etotal =539.578 grad(E)=0.614 E(BOND)=100.298 E(ANGL)=57.151 | | E(DIHE)=118.052 E(IMPR)=13.963 E(VDW )=130.966 E(ELEC)=298.476 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=10.553 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 701911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2641.786 E(kin)=9051.743 temperature=497.574 | | Etotal =-11693.529 grad(E)=35.028 E(BOND)=2866.146 E(ANGL)=2446.793 | | E(DIHE)=1907.533 E(IMPR)=199.742 E(VDW )=554.665 E(ELEC)=-19783.385 | | E(HARM)=0.000 E(CDIH)=23.340 E(NCS )=0.000 E(NOE )=91.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2667.044 E(kin)=9091.952 temperature=499.785 | | Etotal =-11758.996 grad(E)=35.037 E(BOND)=2860.633 E(ANGL)=2391.301 | | E(DIHE)=1916.419 E(IMPR)=202.473 E(VDW )=505.750 E(ELEC)=-19757.986 | | E(HARM)=0.000 E(CDIH)=22.908 E(NCS )=0.000 E(NOE )=99.506 | | 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)=17.652 E(kin)=37.632 temperature=2.069 | | Etotal =39.953 grad(E)=0.139 E(BOND)=45.819 E(ANGL)=31.044 | | E(DIHE)=9.845 E(IMPR)=5.788 E(VDW )=23.531 E(ELEC)=44.077 | | E(HARM)=0.000 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=4.445 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2066.524 E(kin)=9107.000 temperature=500.612 | | Etotal =-11173.524 grad(E)=35.629 E(BOND)=2941.412 E(ANGL)=2450.731 | | E(DIHE)=1969.858 E(IMPR)=199.862 E(VDW )=696.794 E(ELEC)=-19551.837 | | E(HARM)=0.000 E(CDIH)=21.642 E(NCS )=0.000 E(NOE )=98.013 | | 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 1000 steps ----------------------- | E(kin)+E(total)=546.184 E(kin)=66.030 temperature=3.630 | | Etotal =542.870 grad(E)=0.614 E(BOND)=100.025 E(ANGL)=57.767 | | E(DIHE)=115.735 E(IMPR)=13.684 E(VDW )=135.067 E(ELEC)=294.902 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=10.340 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 705687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2601.227 E(kin)=9138.722 temperature=502.356 | | Etotal =-11739.949 grad(E)=34.647 E(BOND)=2810.465 E(ANGL)=2433.644 | | E(DIHE)=1877.265 E(IMPR)=186.863 E(VDW )=570.344 E(ELEC)=-19723.173 | | E(HARM)=0.000 E(CDIH)=19.639 E(NCS )=0.000 E(NOE )=85.003 | | 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)=-2628.444 E(kin)=9091.584 temperature=499.764 | | Etotal =-11720.028 grad(E)=35.032 E(BOND)=2844.273 E(ANGL)=2455.802 | | E(DIHE)=1901.681 E(IMPR)=197.383 E(VDW )=536.435 E(ELEC)=-19771.213 | | E(HARM)=0.000 E(CDIH)=22.879 E(NCS )=0.000 E(NOE )=92.733 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.176 E(kin)=34.892 temperature=1.918 | | Etotal =39.260 grad(E)=0.207 E(BOND)=44.619 E(ANGL)=28.460 | | E(DIHE)=10.285 E(IMPR)=9.793 E(VDW )=30.933 E(ELEC)=42.255 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=5.457 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-2093.282 E(kin)=9106.266 temperature=500.571 | | Etotal =-11199.548 grad(E)=35.601 E(BOND)=2936.787 E(ANGL)=2450.973 | | E(DIHE)=1966.612 E(IMPR)=199.744 E(VDW )=689.158 E(ELEC)=-19562.283 | | E(HARM)=0.000 E(CDIH)=21.701 E(NCS )=0.000 E(NOE )=97.761 | | 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 1050 steps ----------------------- | E(kin)+E(total)=546.302 E(kin)=64.970 temperature=3.571 | | Etotal =542.487 grad(E)=0.615 E(BOND)=100.257 E(ANGL)=56.726 | | E(DIHE)=113.898 E(IMPR)=13.534 E(VDW )=136.331 E(ELEC)=291.708 | | E(HARM)=0.000 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=10.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2701.086 E(kin)=9130.741 temperature=501.917 | | Etotal =-11831.826 grad(E)=34.671 E(BOND)=2860.032 E(ANGL)=2440.845 | | E(DIHE)=1900.488 E(IMPR)=196.314 E(VDW )=566.588 E(ELEC)=-19904.417 | | E(HARM)=0.000 E(CDIH)=19.548 E(NCS )=0.000 E(NOE )=88.776 | | 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)=-2590.826 E(kin)=9109.501 temperature=500.749 | | Etotal =-11700.327 grad(E)=34.979 E(BOND)=2837.528 E(ANGL)=2459.166 | | E(DIHE)=1890.497 E(IMPR)=193.564 E(VDW )=506.807 E(ELEC)=-19706.946 | | E(HARM)=0.000 E(CDIH)=19.955 E(NCS )=0.000 E(NOE )=99.103 | | 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)=39.577 E(kin)=46.602 temperature=2.562 | | Etotal =71.061 grad(E)=0.241 E(BOND)=49.592 E(ANGL)=24.051 | | E(DIHE)=7.378 E(IMPR)=4.097 E(VDW )=36.130 E(ELEC)=100.086 | | E(HARM)=0.000 E(CDIH)=4.551 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2115.898 E(kin)=9106.413 temperature=500.580 | | Etotal =-11222.311 grad(E)=35.573 E(BOND)=2932.275 E(ANGL)=2451.345 | | E(DIHE)=1963.152 E(IMPR)=199.463 E(VDW )=680.869 E(ELEC)=-19568.859 | | E(HARM)=0.000 E(CDIH)=21.622 E(NCS )=0.000 E(NOE )=97.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=543.776 E(kin)=64.253 temperature=3.532 | | Etotal =540.394 grad(E)=0.616 E(BOND)=100.667 E(ANGL)=55.684 | | E(DIHE)=112.414 E(IMPR)=13.314 E(VDW )=138.720 E(ELEC)=287.383 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=10.123 | | 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 710940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2765.333 E(kin)=9099.933 temperature=500.223 | | Etotal =-11865.267 grad(E)=34.766 E(BOND)=2857.067 E(ANGL)=2391.916 | | E(DIHE)=1890.262 E(IMPR)=201.270 E(VDW )=462.571 E(ELEC)=-19782.211 | | E(HARM)=0.000 E(CDIH)=30.540 E(NCS )=0.000 E(NOE )=83.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2701.705 E(kin)=9103.089 temperature=500.397 | | Etotal =-11804.795 grad(E)=34.888 E(BOND)=2826.174 E(ANGL)=2450.598 | | E(DIHE)=1899.648 E(IMPR)=191.782 E(VDW )=500.369 E(ELEC)=-19781.699 | | E(HARM)=0.000 E(CDIH)=20.611 E(NCS )=0.000 E(NOE )=87.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.140 E(kin)=40.278 temperature=2.214 | | Etotal =55.242 grad(E)=0.200 E(BOND)=47.920 E(ANGL)=43.890 | | E(DIHE)=7.760 E(IMPR)=6.178 E(VDW )=66.927 E(ELEC)=40.787 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=4.862 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-2141.368 E(kin)=9106.269 temperature=500.572 | | Etotal =-11247.636 grad(E)=35.543 E(BOND)=2927.662 E(ANGL)=2451.313 | | E(DIHE)=1960.391 E(IMPR)=199.129 E(VDW )=673.021 E(ELEC)=-19578.113 | | E(HARM)=0.000 E(CDIH)=21.578 E(NCS )=0.000 E(NOE )=97.383 | | 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 1150 steps ----------------------- | E(kin)+E(total)=545.122 E(kin)=63.403 temperature=3.485 | | Etotal =541.823 grad(E)=0.620 E(BOND)=101.298 E(ANGL)=55.224 | | E(DIHE)=110.715 E(IMPR)=13.179 E(VDW )=141.267 E(ELEC)=284.525 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=10.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2821.694 E(kin)=9046.379 temperature=497.279 | | Etotal =-11868.073 grad(E)=34.837 E(BOND)=2870.212 E(ANGL)=2428.935 | | E(DIHE)=1864.476 E(IMPR)=198.307 E(VDW )=509.691 E(ELEC)=-19854.048 | | E(HARM)=0.000 E(CDIH)=12.797 E(NCS )=0.000 E(NOE )=101.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2813.091 E(kin)=9101.432 temperature=500.306 | | Etotal =-11914.523 grad(E)=34.777 E(BOND)=2824.172 E(ANGL)=2420.296 | | E(DIHE)=1896.302 E(IMPR)=201.267 E(VDW )=576.044 E(ELEC)=-19943.623 | | E(HARM)=0.000 E(CDIH)=19.521 E(NCS )=0.000 E(NOE )=91.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.739 E(kin)=39.292 temperature=2.160 | | Etotal =53.487 grad(E)=0.242 E(BOND)=39.599 E(ANGL)=29.782 | | E(DIHE)=18.351 E(IMPR)=9.294 E(VDW )=57.043 E(ELEC)=84.335 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=6.279 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-2169.356 E(kin)=9106.067 temperature=500.561 | | Etotal =-11275.423 grad(E)=35.511 E(BOND)=2923.350 E(ANGL)=2450.020 | | E(DIHE)=1957.720 E(IMPR)=199.218 E(VDW )=668.981 E(ELEC)=-19593.343 | | E(HARM)=0.000 E(CDIH)=21.492 E(NCS )=0.000 E(NOE )=97.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=550.330 E(kin)=62.592 temperature=3.441 | | Etotal =547.008 grad(E)=0.628 E(BOND)=101.620 E(ANGL)=54.754 | | E(DIHE)=109.202 E(IMPR)=13.047 E(VDW )=140.128 E(ELEC)=288.466 | | E(HARM)=0.000 E(CDIH)=5.501 E(NCS )=0.000 E(NOE )=10.100 | | 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 712424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2625.221 E(kin)=9025.423 temperature=496.128 | | Etotal =-11650.644 grad(E)=35.321 E(BOND)=2915.689 E(ANGL)=2432.015 | | E(DIHE)=1901.868 E(IMPR)=192.048 E(VDW )=493.839 E(ELEC)=-19704.524 | | E(HARM)=0.000 E(CDIH)=28.609 E(NCS )=0.000 E(NOE )=89.813 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2741.784 E(kin)=9072.338 temperature=498.706 | | Etotal =-11814.122 grad(E)=34.842 E(BOND)=2823.721 E(ANGL)=2402.415 | | E(DIHE)=1877.548 E(IMPR)=200.507 E(VDW )=466.476 E(ELEC)=-19701.707 | | E(HARM)=0.000 E(CDIH)=21.679 E(NCS )=0.000 E(NOE )=95.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.646 E(kin)=41.235 temperature=2.267 | | Etotal =87.403 grad(E)=0.268 E(BOND)=47.902 E(ANGL)=33.670 | | E(DIHE)=13.057 E(IMPR)=5.343 E(VDW )=31.758 E(ELEC)=54.269 | | E(HARM)=0.000 E(CDIH)=5.586 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2192.253 E(kin)=9104.718 temperature=500.486 | | Etotal =-11296.971 grad(E)=35.484 E(BOND)=2919.365 E(ANGL)=2448.116 | | E(DIHE)=1954.513 E(IMPR)=199.270 E(VDW )=660.881 E(ELEC)=-19597.677 | | E(HARM)=0.000 E(CDIH)=21.500 E(NCS )=0.000 E(NOE )=97.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=550.926 E(kin)=62.231 temperature=3.421 | | Etotal =546.533 grad(E)=0.632 E(BOND)=101.914 E(ANGL)=54.868 | | E(DIHE)=108.174 E(IMPR)=12.830 E(VDW )=143.058 E(ELEC)=283.642 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=10.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2594.028 E(kin)=9118.568 temperature=501.248 | | Etotal =-11712.596 grad(E)=34.823 E(BOND)=2874.939 E(ANGL)=2458.231 | | E(DIHE)=1896.768 E(IMPR)=205.993 E(VDW )=556.479 E(ELEC)=-19805.436 | | E(HARM)=0.000 E(CDIH)=20.241 E(NCS )=0.000 E(NOE )=80.189 | | 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)=-2593.388 E(kin)=9093.407 temperature=499.865 | | Etotal =-11686.795 grad(E)=35.047 E(BOND)=2849.484 E(ANGL)=2449.825 | | E(DIHE)=1911.380 E(IMPR)=191.478 E(VDW )=485.179 E(ELEC)=-19694.894 | | E(HARM)=0.000 E(CDIH)=25.011 E(NCS )=0.000 E(NOE )=95.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.521 E(kin)=46.852 temperature=2.575 | | Etotal =58.949 grad(E)=0.146 E(BOND)=38.972 E(ANGL)=25.464 | | E(DIHE)=14.345 E(IMPR)=5.763 E(VDW )=34.762 E(ELEC)=46.390 | | E(HARM)=0.000 E(CDIH)=4.818 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 1300 steps ----------------------------- | E(kin)+E(total)=-2207.682 E(kin)=9104.283 temperature=500.462 | | Etotal =-11311.964 grad(E)=35.467 E(BOND)=2916.677 E(ANGL)=2448.182 | | E(DIHE)=1952.854 E(IMPR)=198.970 E(VDW )=654.123 E(ELEC)=-19601.416 | | E(HARM)=0.000 E(CDIH)=21.635 E(NCS )=0.000 E(NOE )=97.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=545.774 E(kin)=61.749 temperature=3.394 | | Etotal =541.261 grad(E)=0.626 E(BOND)=101.124 E(ANGL)=54.035 | | E(DIHE)=106.435 E(IMPR)=12.720 E(VDW )=144.453 E(ELEC)=278.910 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=9.996 | | 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 713270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2797.674 E(kin)=9051.441 temperature=497.558 | | Etotal =-11849.115 grad(E)=34.915 E(BOND)=2859.649 E(ANGL)=2391.287 | | E(DIHE)=1873.768 E(IMPR)=205.280 E(VDW )=588.104 E(ELEC)=-19896.062 | | E(HARM)=0.000 E(CDIH)=29.499 E(NCS )=0.000 E(NOE )=99.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2693.640 E(kin)=9119.526 temperature=501.300 | | Etotal =-11813.166 grad(E)=34.986 E(BOND)=2850.706 E(ANGL)=2393.094 | | E(DIHE)=1881.583 E(IMPR)=197.466 E(VDW )=559.711 E(ELEC)=-19809.996 | | E(HARM)=0.000 E(CDIH)=25.074 E(NCS )=0.000 E(NOE )=89.198 | | 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)=71.262 E(kin)=33.387 temperature=1.835 | | Etotal =75.538 grad(E)=0.134 E(BOND)=37.651 E(ANGL)=36.115 | | E(DIHE)=13.402 E(IMPR)=3.984 E(VDW )=15.804 E(ELEC)=49.967 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=8.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2225.680 E(kin)=9104.847 temperature=500.493 | | Etotal =-11330.527 grad(E)=35.449 E(BOND)=2914.233 E(ANGL)=2446.141 | | E(DIHE)=1950.215 E(IMPR)=198.914 E(VDW )=650.626 E(ELEC)=-19609.141 | | E(HARM)=0.000 E(CDIH)=21.762 E(NCS )=0.000 E(NOE )=96.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=543.551 E(kin)=61.002 temperature=3.353 | | Etotal =539.707 grad(E)=0.621 E(BOND)=100.275 E(ANGL)=54.481 | | E(DIHE)=105.340 E(IMPR)=12.509 E(VDW )=142.902 E(ELEC)=276.683 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=10.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2671.866 E(kin)=9155.695 temperature=503.289 | | Etotal =-11827.561 grad(E)=34.467 E(BOND)=2785.085 E(ANGL)=2405.241 | | E(DIHE)=1854.418 E(IMPR)=188.473 E(VDW )=495.620 E(ELEC)=-19682.663 | | E(HARM)=0.000 E(CDIH)=23.089 E(NCS )=0.000 E(NOE )=103.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2729.958 E(kin)=9081.802 temperature=499.227 | | Etotal =-11811.761 grad(E)=34.923 E(BOND)=2830.105 E(ANGL)=2407.645 | | E(DIHE)=1867.692 E(IMPR)=188.654 E(VDW )=483.083 E(ELEC)=-19704.945 | | E(HARM)=0.000 E(CDIH)=19.785 E(NCS )=0.000 E(NOE )=96.219 | | 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)=42.468 E(kin)=55.536 temperature=3.053 | | Etotal =69.881 grad(E)=0.366 E(BOND)=61.778 E(ANGL)=47.992 | | E(DIHE)=13.188 E(IMPR)=6.072 E(VDW )=44.701 E(ELEC)=75.222 | | E(HARM)=0.000 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=9.391 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2243.690 E(kin)=9104.024 temperature=500.448 | | Etotal =-11347.714 grad(E)=35.431 E(BOND)=2911.229 E(ANGL)=2444.767 | | E(DIHE)=1947.268 E(IMPR)=198.548 E(VDW )=644.642 E(ELEC)=-19612.563 | | E(HARM)=0.000 E(CDIH)=21.692 E(NCS )=0.000 E(NOE )=96.704 | | 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 1400 steps ----------------------- | E(kin)+E(total)=541.958 E(kin)=60.966 temperature=3.351 | | Etotal =537.615 grad(E)=0.622 E(BOND)=100.379 E(ANGL)=54.730 | | E(DIHE)=104.599 E(IMPR)=12.484 E(VDW )=143.978 E(ELEC)=272.649 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=10.025 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 713856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2641.732 E(kin)=9048.877 temperature=497.417 | | Etotal =-11690.609 grad(E)=34.887 E(BOND)=2823.734 E(ANGL)=2426.315 | | E(DIHE)=1850.395 E(IMPR)=199.370 E(VDW )=453.137 E(ELEC)=-19586.172 | | E(HARM)=0.000 E(CDIH)=26.938 E(NCS )=0.000 E(NOE )=115.673 | | 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)=-2667.209 E(kin)=9090.190 temperature=499.688 | | Etotal =-11757.399 grad(E)=35.002 E(BOND)=2828.545 E(ANGL)=2406.837 | | E(DIHE)=1867.466 E(IMPR)=195.188 E(VDW )=478.903 E(ELEC)=-19653.068 | | E(HARM)=0.000 E(CDIH)=23.758 E(NCS )=0.000 E(NOE )=94.973 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.129 E(kin)=54.045 temperature=2.971 | | Etotal =58.632 grad(E)=0.243 E(BOND)=48.771 E(ANGL)=46.902 | | E(DIHE)=9.735 E(IMPR)=5.767 E(VDW )=32.054 E(ELEC)=66.164 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=8.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2258.294 E(kin)=9103.547 temperature=500.422 | | Etotal =-11361.841 grad(E)=35.416 E(BOND)=2908.378 E(ANGL)=2443.459 | | E(DIHE)=1944.516 E(IMPR)=198.432 E(VDW )=638.927 E(ELEC)=-19613.960 | | E(HARM)=0.000 E(CDIH)=21.763 E(NCS )=0.000 E(NOE )=96.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=538.130 E(kin)=60.792 temperature=3.342 | | Etotal =533.639 grad(E)=0.617 E(BOND)=100.191 E(ANGL)=54.917 | | E(DIHE)=103.822 E(IMPR)=12.328 E(VDW )=144.792 E(ELEC)=268.291 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=9.980 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 713236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2581.057 E(kin)=9062.529 temperature=498.167 | | Etotal =-11643.586 grad(E)=35.259 E(BOND)=2859.497 E(ANGL)=2406.859 | | E(DIHE)=1879.533 E(IMPR)=187.963 E(VDW )=434.638 E(ELEC)=-19530.805 | | E(HARM)=0.000 E(CDIH)=19.273 E(NCS )=0.000 E(NOE )=99.457 | | 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)=-2606.527 E(kin)=9090.449 temperature=499.702 | | Etotal =-11696.977 grad(E)=35.088 E(BOND)=2833.842 E(ANGL)=2442.993 | | E(DIHE)=1858.897 E(IMPR)=195.798 E(VDW )=461.510 E(ELEC)=-19616.543 | | E(HARM)=0.000 E(CDIH)=24.831 E(NCS )=0.000 E(NOE )=101.694 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.015 E(kin)=50.415 temperature=2.771 | | Etotal =52.792 grad(E)=0.181 E(BOND)=51.472 E(ANGL)=55.811 | | E(DIHE)=16.591 E(IMPR)=6.323 E(VDW )=19.809 E(ELEC)=60.318 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=5.002 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2269.902 E(kin)=9103.111 temperature=500.398 | | Etotal =-11373.013 grad(E)=35.405 E(BOND)=2905.893 E(ANGL)=2443.443 | | E(DIHE)=1941.662 E(IMPR)=198.344 E(VDW )=633.013 E(ELEC)=-19614.046 | | E(HARM)=0.000 E(CDIH)=21.865 E(NCS )=0.000 E(NOE )=96.813 | | 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 1500 steps ----------------------- | E(kin)+E(total)=532.784 E(kin)=60.521 temperature=3.327 | | Etotal =528.195 grad(E)=0.611 E(BOND)=99.854 E(ANGL)=54.947 | | E(DIHE)=103.272 E(IMPR)=12.185 E(VDW )=145.922 E(ELEC)=264.011 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=9.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2683.535 E(kin)=9139.282 temperature=502.386 | | Etotal =-11822.818 grad(E)=34.906 E(BOND)=2797.670 E(ANGL)=2342.463 | | E(DIHE)=1882.218 E(IMPR)=195.584 E(VDW )=489.593 E(ELEC)=-19652.924 | | E(HARM)=0.000 E(CDIH)=15.993 E(NCS )=0.000 E(NOE )=106.584 | | 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)=-2668.612 E(kin)=9109.485 temperature=500.748 | | Etotal =-11778.097 grad(E)=35.083 E(BOND)=2835.897 E(ANGL)=2401.554 | | E(DIHE)=1886.359 E(IMPR)=194.065 E(VDW )=448.000 E(ELEC)=-19663.681 | | E(HARM)=0.000 E(CDIH)=21.164 E(NCS )=0.000 E(NOE )=98.544 | | 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 50 steps ----------------------- | E(kin)+E(total)=48.391 E(kin)=39.724 temperature=2.184 | | Etotal =51.993 grad(E)=0.200 E(BOND)=43.029 E(ANGL)=46.646 | | E(DIHE)=6.898 E(IMPR)=5.591 E(VDW )=38.420 E(ELEC)=56.570 | | E(HARM)=0.000 E(CDIH)=6.130 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2282.763 E(kin)=9103.316 temperature=500.409 | | Etotal =-11386.080 grad(E)=35.395 E(BOND)=2903.635 E(ANGL)=2442.092 | | E(DIHE)=1939.878 E(IMPR)=198.206 E(VDW )=627.045 E(ELEC)=-19615.647 | | E(HARM)=0.000 E(CDIH)=21.842 E(NCS )=0.000 E(NOE )=96.868 | | 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 1550 steps ----------------------- | E(kin)+E(total)=528.905 E(kin)=59.973 temperature=3.297 | | Etotal =524.595 grad(E)=0.605 E(BOND)=99.307 E(ANGL)=55.198 | | E(DIHE)=102.069 E(IMPR)=12.053 E(VDW )=147.386 E(ELEC)=260.065 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=9.967 | | 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 714054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2639.537 E(kin)=9140.814 temperature=502.471 | | Etotal =-11780.351 grad(E)=35.124 E(BOND)=2865.865 E(ANGL)=2277.606 | | E(DIHE)=1909.136 E(IMPR)=203.819 E(VDW )=394.046 E(ELEC)=-19530.548 | | E(HARM)=0.000 E(CDIH)=11.887 E(NCS )=0.000 E(NOE )=87.838 | | 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)=-2631.951 E(kin)=9091.607 temperature=499.766 | | Etotal =-11723.558 grad(E)=35.136 E(BOND)=2840.306 E(ANGL)=2357.355 | | E(DIHE)=1893.992 E(IMPR)=190.779 E(VDW )=478.013 E(ELEC)=-19601.531 | | E(HARM)=0.000 E(CDIH)=18.036 E(NCS )=0.000 E(NOE )=99.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.139 E(kin)=40.611 temperature=2.232 | | Etotal =46.916 grad(E)=0.247 E(BOND)=46.981 E(ANGL)=48.692 | | E(DIHE)=10.533 E(IMPR)=7.407 E(VDW )=38.500 E(ELEC)=53.747 | | E(HARM)=0.000 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=6.342 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2293.676 E(kin)=9102.950 temperature=500.389 | | Etotal =-11396.626 grad(E)=35.387 E(BOND)=2901.656 E(ANGL)=2439.444 | | E(DIHE)=1938.444 E(IMPR)=197.974 E(VDW )=622.388 E(ELEC)=-19615.206 | | E(HARM)=0.000 E(CDIH)=21.724 E(NCS )=0.000 E(NOE )=96.950 | | 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 1600 steps ----------------------- | E(kin)+E(total)=524.138 E(kin)=59.499 temperature=3.271 | | Etotal =519.727 grad(E)=0.598 E(BOND)=98.712 E(ANGL)=56.948 | | E(DIHE)=100.796 E(IMPR)=12.005 E(VDW )=147.521 E(ELEC)=256.157 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=9.884 | | 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 713673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2523.327 E(kin)=9134.882 temperature=502.144 | | Etotal =-11658.209 grad(E)=35.276 E(BOND)=2859.920 E(ANGL)=2365.584 | | E(DIHE)=1890.376 E(IMPR)=183.994 E(VDW )=384.343 E(ELEC)=-19469.451 | | E(HARM)=0.000 E(CDIH)=26.686 E(NCS )=0.000 E(NOE )=100.340 | | 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)=-2559.072 E(kin)=9081.526 temperature=499.211 | | Etotal =-11640.597 grad(E)=35.187 E(BOND)=2848.518 E(ANGL)=2418.721 | | E(DIHE)=1892.537 E(IMPR)=186.724 E(VDW )=386.512 E(ELEC)=-19487.767 | | E(HARM)=0.000 E(CDIH)=20.688 E(NCS )=0.000 E(NOE )=93.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.198 E(kin)=47.049 temperature=2.586 | | Etotal =72.874 grad(E)=0.162 E(BOND)=42.919 E(ANGL)=49.907 | | E(DIHE)=14.491 E(IMPR)=12.673 E(VDW )=15.121 E(ELEC)=48.258 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=5.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2301.718 E(kin)=9102.301 temperature=500.354 | | Etotal =-11404.019 grad(E)=35.380 E(BOND)=2900.046 E(ANGL)=2438.816 | | E(DIHE)=1937.053 E(IMPR)=197.633 E(VDW )=615.240 E(ELEC)=-19611.344 | | E(HARM)=0.000 E(CDIH)=21.692 E(NCS )=0.000 E(NOE )=96.845 | | 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 1650 steps ----------------------- | E(kin)+E(total)=518.272 E(kin)=59.274 temperature=3.258 | | Etotal =513.655 grad(E)=0.591 E(BOND)=97.916 E(ANGL)=56.858 | | E(DIHE)=99.600 E(IMPR)=12.179 E(VDW )=150.814 E(ELEC)=253.330 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=9.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2630.086 E(kin)=9097.556 temperature=500.093 | | Etotal =-11727.642 grad(E)=34.882 E(BOND)=2925.028 E(ANGL)=2255.791 | | E(DIHE)=1878.366 E(IMPR)=189.981 E(VDW )=451.960 E(ELEC)=-19550.996 | | E(HARM)=0.000 E(CDIH)=24.543 E(NCS )=0.000 E(NOE )=97.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2592.371 E(kin)=9107.455 temperature=500.637 | | Etotal =-11699.827 grad(E)=35.149 E(BOND)=2840.580 E(ANGL)=2426.833 | | E(DIHE)=1873.798 E(IMPR)=188.693 E(VDW )=408.733 E(ELEC)=-19561.458 | | E(HARM)=0.000 E(CDIH)=23.671 E(NCS )=0.000 E(NOE )=99.323 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.712 E(kin)=36.800 temperature=2.023 | | Etotal =52.891 grad(E)=0.180 E(BOND)=44.975 E(ANGL)=52.492 | | E(DIHE)=5.352 E(IMPR)=6.944 E(VDW )=33.819 E(ELEC)=34.093 | | E(HARM)=0.000 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=11.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2310.267 E(kin)=9102.453 temperature=500.362 | | Etotal =-11412.719 grad(E)=35.374 E(BOND)=2898.297 E(ANGL)=2438.463 | | E(DIHE)=1935.192 E(IMPR)=197.370 E(VDW )=609.166 E(ELEC)=-19609.877 | | E(HARM)=0.000 E(CDIH)=21.750 E(NCS )=0.000 E(NOE )=96.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=513.004 E(kin)=58.742 temperature=3.229 | | Etotal =508.588 grad(E)=0.584 E(BOND)=97.294 E(ANGL)=56.771 | | E(DIHE)=98.709 E(IMPR)=12.152 E(VDW )=152.732 E(ELEC)=249.787 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=9.871 | | 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 714031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2439.920 E(kin)=9167.094 temperature=503.915 | | Etotal =-11607.014 grad(E)=34.988 E(BOND)=2878.355 E(ANGL)=2377.395 | | E(DIHE)=1860.876 E(IMPR)=204.212 E(VDW )=344.498 E(ELEC)=-19390.908 | | E(HARM)=0.000 E(CDIH)=19.188 E(NCS )=0.000 E(NOE )=99.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2547.929 E(kin)=9073.843 temperature=498.789 | | Etotal =-11621.772 grad(E)=35.237 E(BOND)=2848.628 E(ANGL)=2409.362 | | E(DIHE)=1875.785 E(IMPR)=205.515 E(VDW )=384.684 E(ELEC)=-19457.171 | | E(HARM)=0.000 E(CDIH)=18.818 E(NCS )=0.000 E(NOE )=92.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.245 E(kin)=49.406 temperature=2.716 | | Etotal =86.868 grad(E)=0.346 E(BOND)=44.451 E(ANGL)=42.413 | | E(DIHE)=7.670 E(IMPR)=6.818 E(VDW )=22.456 E(ELEC)=63.657 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=4.127 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2317.057 E(kin)=9101.635 temperature=500.317 | | Etotal =-11418.692 grad(E)=35.370 E(BOND)=2896.878 E(ANGL)=2437.632 | | E(DIHE)=1933.495 E(IMPR)=197.603 E(VDW )=602.753 E(ELEC)=-19605.514 | | E(HARM)=0.000 E(CDIH)=21.667 E(NCS )=0.000 E(NOE )=96.795 | | 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 1750 steps ----------------------- | E(kin)+E(total)=507.302 E(kin)=58.690 temperature=3.226 | | Etotal =502.692 grad(E)=0.579 E(BOND)=96.543 E(ANGL)=56.619 | | E(DIHE)=97.799 E(IMPR)=12.109 E(VDW )=155.156 E(ELEC)=247.738 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=9.780 | | 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 714031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2733.528 E(kin)=9183.073 temperature=504.794 | | Etotal =-11916.601 grad(E)=34.811 E(BOND)=2855.712 E(ANGL)=2373.305 | | E(DIHE)=1849.536 E(IMPR)=224.147 E(VDW )=460.080 E(ELEC)=-19795.244 | | E(HARM)=0.000 E(CDIH)=21.041 E(NCS )=0.000 E(NOE )=94.821 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2529.902 E(kin)=9132.936 temperature=502.037 | | Etotal =-11662.838 grad(E)=35.246 E(BOND)=2853.062 E(ANGL)=2415.372 | | E(DIHE)=1867.929 E(IMPR)=211.709 E(VDW )=357.856 E(ELEC)=-19484.851 | | E(HARM)=0.000 E(CDIH)=17.901 E(NCS )=0.000 E(NOE )=98.184 | | 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)=95.525 E(kin)=46.459 temperature=2.554 | | Etotal =124.686 grad(E)=0.280 E(BOND)=37.671 E(ANGL)=29.068 | | E(DIHE)=17.519 E(IMPR)=5.789 E(VDW )=31.633 E(ELEC)=118.541 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=5.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2322.969 E(kin)=9102.505 temperature=500.365 | | Etotal =-11425.474 grad(E)=35.366 E(BOND)=2895.661 E(ANGL)=2437.014 | | E(DIHE)=1931.674 E(IMPR)=197.995 E(VDW )=595.950 E(ELEC)=-19602.162 | | E(HARM)=0.000 E(CDIH)=21.562 E(NCS )=0.000 E(NOE )=96.833 | | 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 1800 steps ----------------------- | E(kin)+E(total)=501.680 E(kin)=58.611 temperature=3.222 | | Etotal =497.717 grad(E)=0.574 E(BOND)=95.671 E(ANGL)=56.156 | | E(DIHE)=97.075 E(IMPR)=12.200 E(VDW )=158.279 E(ELEC)=245.871 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=9.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2772.829 E(kin)=9172.984 temperature=504.239 | | Etotal =-11945.813 grad(E)=34.884 E(BOND)=2812.727 E(ANGL)=2325.635 | | E(DIHE)=1860.695 E(IMPR)=199.800 E(VDW )=470.268 E(ELEC)=-19725.411 | | E(HARM)=0.000 E(CDIH)=21.234 E(NCS )=0.000 E(NOE )=89.240 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2769.811 E(kin)=9100.901 temperature=500.277 | | Etotal =-11870.713 grad(E)=34.992 E(BOND)=2836.148 E(ANGL)=2382.314 | | E(DIHE)=1853.145 E(IMPR)=201.197 E(VDW )=572.860 E(ELEC)=-19831.139 | | E(HARM)=0.000 E(CDIH)=16.300 E(NCS )=0.000 E(NOE )=98.463 | | 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)=16.603 E(kin)=35.601 temperature=1.957 | | Etotal =36.105 grad(E)=0.157 E(BOND)=38.701 E(ANGL)=28.345 | | E(DIHE)=3.947 E(IMPR)=9.900 E(VDW )=50.653 E(ELEC)=81.724 | | E(HARM)=0.000 E(CDIH)=3.647 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 1850 steps ----------------------------- | E(kin)+E(total)=-2335.046 E(kin)=9102.461 temperature=500.362 | | Etotal =-11437.508 grad(E)=35.356 E(BOND)=2894.052 E(ANGL)=2435.535 | | E(DIHE)=1929.551 E(IMPR)=198.081 E(VDW )=595.326 E(ELEC)=-19608.351 | | E(HARM)=0.000 E(CDIH)=21.420 E(NCS )=0.000 E(NOE )=96.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=500.139 E(kin)=58.110 temperature=3.194 | | Etotal =496.261 grad(E)=0.570 E(BOND)=95.074 E(ANGL)=56.291 | | E(DIHE)=96.600 E(IMPR)=12.155 E(VDW )=156.392 E(ELEC)=245.719 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=9.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2712.409 E(kin)=9079.464 temperature=499.098 | | Etotal =-11791.872 grad(E)=34.956 E(BOND)=2813.965 E(ANGL)=2339.039 | | E(DIHE)=1857.973 E(IMPR)=198.027 E(VDW )=440.435 E(ELEC)=-19568.148 | | E(HARM)=0.000 E(CDIH)=21.055 E(NCS )=0.000 E(NOE )=105.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2803.909 E(kin)=9086.205 temperature=499.469 | | Etotal =-11890.114 grad(E)=34.953 E(BOND)=2816.344 E(ANGL)=2318.793 | | E(DIHE)=1856.724 E(IMPR)=208.153 E(VDW )=433.324 E(ELEC)=-19636.226 | | E(HARM)=0.000 E(CDIH)=19.212 E(NCS )=0.000 E(NOE )=93.563 | | 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)=41.795 E(kin)=44.684 temperature=2.456 | | Etotal =68.154 grad(E)=0.254 E(BOND)=38.625 E(ANGL)=33.943 | | E(DIHE)=14.326 E(IMPR)=8.679 E(VDW )=30.463 E(ELEC)=82.703 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=9.277 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2347.385 E(kin)=9102.034 temperature=500.339 | | Etotal =-11449.418 grad(E)=35.346 E(BOND)=2892.007 E(ANGL)=2432.463 | | E(DIHE)=1927.635 E(IMPR)=198.346 E(VDW )=591.063 E(ELEC)=-19609.084 | | E(HARM)=0.000 E(CDIH)=21.362 E(NCS )=0.000 E(NOE )=96.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=499.235 E(kin)=57.855 temperature=3.180 | | Etotal =495.142 grad(E)=0.567 E(BOND)=94.843 E(ANGL)=58.863 | | E(DIHE)=96.059 E(IMPR)=12.184 E(VDW )=156.562 E(ELEC)=242.877 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=9.628 | | 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 714089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2707.657 E(kin)=9025.103 temperature=496.110 | | Etotal =-11732.761 grad(E)=35.395 E(BOND)=2910.967 E(ANGL)=2330.079 | | E(DIHE)=1862.204 E(IMPR)=196.043 E(VDW )=441.153 E(ELEC)=-19594.936 | | E(HARM)=0.000 E(CDIH)=20.468 E(NCS )=0.000 E(NOE )=101.262 | | 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)=-2698.637 E(kin)=9095.627 temperature=499.987 | | Etotal =-11794.264 grad(E)=35.041 E(BOND)=2824.879 E(ANGL)=2366.744 | | E(DIHE)=1850.971 E(IMPR)=197.161 E(VDW )=442.682 E(ELEC)=-19606.078 | | E(HARM)=0.000 E(CDIH)=22.066 E(NCS )=0.000 E(NOE )=107.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.536 E(kin)=49.469 temperature=2.719 | | Etotal =64.489 grad(E)=0.269 E(BOND)=45.075 E(ANGL)=37.659 | | E(DIHE)=6.605 E(IMPR)=4.703 E(VDW )=35.999 E(ELEC)=67.264 | | E(HARM)=0.000 E(CDIH)=7.659 E(NCS )=0.000 E(NOE )=11.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2356.391 E(kin)=9101.869 temperature=500.330 | | Etotal =-11458.260 grad(E)=35.338 E(BOND)=2890.286 E(ANGL)=2430.778 | | E(DIHE)=1925.669 E(IMPR)=198.316 E(VDW )=587.258 E(ELEC)=-19609.007 | | E(HARM)=0.000 E(CDIH)=21.380 E(NCS )=0.000 E(NOE )=97.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=495.962 E(kin)=57.664 temperature=3.170 | | Etotal =491.891 grad(E)=0.564 E(BOND)=94.495 E(ANGL)=59.332 | | E(DIHE)=95.596 E(IMPR)=12.051 E(VDW )=156.418 E(ELEC)=239.985 | | E(HARM)=0.000 E(CDIH)=5.495 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 | ------------------------------------------------------------------------------- NBONDS: found 714217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2701.378 E(kin)=9099.621 temperature=500.206 | | Etotal =-11800.999 grad(E)=34.878 E(BOND)=2855.552 E(ANGL)=2355.539 | | E(DIHE)=1843.931 E(IMPR)=200.312 E(VDW )=446.912 E(ELEC)=-19606.451 | | E(HARM)=0.000 E(CDIH)=18.226 E(NCS )=0.000 E(NOE )=84.980 | | 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)=-2695.151 E(kin)=9094.921 temperature=499.948 | | Etotal =-11790.072 grad(E)=35.054 E(BOND)=2842.660 E(ANGL)=2370.084 | | E(DIHE)=1840.716 E(IMPR)=192.859 E(VDW )=439.992 E(ELEC)=-19594.399 | | E(HARM)=0.000 E(CDIH)=19.129 E(NCS )=0.000 E(NOE )=98.887 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.973 E(kin)=38.575 temperature=2.120 | | Etotal =40.896 grad(E)=0.194 E(BOND)=39.654 E(ANGL)=30.846 | | E(DIHE)=7.418 E(IMPR)=7.484 E(VDW )=55.597 E(ELEC)=49.469 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=10.955 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2364.860 E(kin)=9101.696 temperature=500.320 | | Etotal =-11466.556 grad(E)=35.331 E(BOND)=2889.095 E(ANGL)=2429.261 | | E(DIHE)=1923.545 E(IMPR)=198.179 E(VDW )=583.576 E(ELEC)=-19608.642 | | E(HARM)=0.000 E(CDIH)=21.323 E(NCS )=0.000 E(NOE )=97.106 | | 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 2000 steps ----------------------- | E(kin)+E(total)=492.581 E(kin)=57.275 temperature=3.148 | | Etotal =488.501 grad(E)=0.559 E(BOND)=93.812 E(ANGL)=59.547 | | E(DIHE)=95.328 E(IMPR)=11.989 E(VDW )=156.399 E(ELEC)=237.106 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=9.851 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6103 SELRPN: 0 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/ps] : -0.03817 -0.03101 0.04260 ang. mom. [amu A/ps] : 71404.67816-165622.50492 273686.63690 kin. ener. [Kcal/mol] : 1.54375 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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 15181 exclusions, 5043 interactions(1-4) and 10138 GB exclusions NBONDS: found 714115 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)=-1419.021 E(kin)=9057.286 temperature=497.879 | | Etotal =-10476.306 grad(E)=34.451 E(BOND)=2807.411 E(ANGL)=2418.960 | | E(DIHE)=3073.219 E(IMPR)=280.436 E(VDW )=446.912 E(ELEC)=-19606.451 | | E(HARM)=0.000 E(CDIH)=18.226 E(NCS )=0.000 E(NOE )=84.980 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 714208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1494.714 E(kin)=9131.658 temperature=501.967 | | Etotal =-10626.372 grad(E)=34.974 E(BOND)=2919.533 E(ANGL)=2416.710 | | E(DIHE)=2932.352 E(IMPR)=248.197 E(VDW )=444.620 E(ELEC)=-19731.379 | | E(HARM)=0.000 E(CDIH)=13.838 E(NCS )=0.000 E(NOE )=129.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1384.254 E(kin)=9108.367 temperature=500.687 | | Etotal =-10492.621 grad(E)=35.450 E(BOND)=2887.564 E(ANGL)=2492.583 | | E(DIHE)=2968.352 E(IMPR)=254.515 E(VDW )=411.304 E(ELEC)=-19630.187 | | E(HARM)=0.000 E(CDIH)=20.122 E(NCS )=0.000 E(NOE )=103.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.327 E(kin)=66.082 temperature=3.633 | | Etotal =102.001 grad(E)=0.397 E(BOND)=43.339 E(ANGL)=44.318 | | E(DIHE)=34.604 E(IMPR)=13.005 E(VDW )=20.397 E(ELEC)=40.951 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=13.058 | | 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 714327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1391.663 E(kin)=9153.822 temperature=503.186 | | Etotal =-10545.485 grad(E)=35.160 E(BOND)=2919.302 E(ANGL)=2481.885 | | E(DIHE)=2921.802 E(IMPR)=250.813 E(VDW )=446.827 E(ELEC)=-19686.149 | | E(HARM)=0.000 E(CDIH)=22.050 E(NCS )=0.000 E(NOE )=97.985 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1407.576 E(kin)=9085.121 temperature=499.409 | | Etotal =-10492.696 grad(E)=35.378 E(BOND)=2875.708 E(ANGL)=2528.930 | | E(DIHE)=2916.806 E(IMPR)=252.231 E(VDW )=461.574 E(ELEC)=-19665.272 | | E(HARM)=0.000 E(CDIH)=25.815 E(NCS )=0.000 E(NOE )=111.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.595 E(kin)=52.278 temperature=2.874 | | Etotal =64.380 grad(E)=0.256 E(BOND)=45.556 E(ANGL)=31.799 | | E(DIHE)=7.248 E(IMPR)=7.817 E(VDW )=17.521 E(ELEC)=49.629 | | E(HARM)=0.000 E(CDIH)=6.214 E(NCS )=0.000 E(NOE )=11.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1395.915 E(kin)=9096.744 temperature=500.048 | | Etotal =-10492.659 grad(E)=35.414 E(BOND)=2881.636 E(ANGL)=2510.756 | | E(DIHE)=2942.579 E(IMPR)=253.373 E(VDW )=436.439 E(ELEC)=-19647.730 | | E(HARM)=0.000 E(CDIH)=22.968 E(NCS )=0.000 E(NOE )=107.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=62.769 E(kin)=60.705 temperature=3.337 | | Etotal =85.291 grad(E)=0.336 E(BOND)=44.855 E(ANGL)=42.637 | | E(DIHE)=35.906 E(IMPR)=10.790 E(VDW )=31.516 E(ELEC)=48.762 | | E(HARM)=0.000 E(CDIH)=6.215 E(NCS )=0.000 E(NOE )=12.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1520.747 E(kin)=9133.842 temperature=502.087 | | Etotal =-10654.589 grad(E)=35.015 E(BOND)=2858.586 E(ANGL)=2480.944 | | E(DIHE)=2882.474 E(IMPR)=243.466 E(VDW )=456.476 E(ELEC)=-19699.436 | | E(HARM)=0.000 E(CDIH)=21.353 E(NCS )=0.000 E(NOE )=101.549 | | 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)=-1507.056 E(kin)=9110.128 temperature=500.784 | | Etotal =-10617.184 grad(E)=35.283 E(BOND)=2872.251 E(ANGL)=2485.450 | | E(DIHE)=2899.796 E(IMPR)=241.113 E(VDW )=474.462 E(ELEC)=-19713.425 | | E(HARM)=0.000 E(CDIH)=20.411 E(NCS )=0.000 E(NOE )=102.758 | | 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 50 steps ----------------------- | E(kin)+E(total)=67.424 E(kin)=51.917 temperature=2.854 | | Etotal =74.184 grad(E)=0.255 E(BOND)=42.599 E(ANGL)=54.845 | | E(DIHE)=9.647 E(IMPR)=10.041 E(VDW )=40.133 E(ELEC)=43.354 | | E(HARM)=0.000 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=7.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1432.962 E(kin)=9101.205 temperature=500.293 | | Etotal =-10534.167 grad(E)=35.370 E(BOND)=2878.508 E(ANGL)=2502.321 | | E(DIHE)=2928.318 E(IMPR)=249.286 E(VDW )=449.113 E(ELEC)=-19669.628 | | E(HARM)=0.000 E(CDIH)=22.116 E(NCS )=0.000 E(NOE )=105.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=82.987 E(kin)=58.266 temperature=3.203 | | Etotal =100.648 grad(E)=0.317 E(BOND)=44.337 E(ANGL)=48.548 | | E(DIHE)=36.018 E(IMPR)=12.026 E(VDW )=38.992 E(ELEC)=56.310 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=11.451 | | 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 716400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1373.804 E(kin)=9122.097 temperature=501.442 | | Etotal =-10495.901 grad(E)=35.104 E(BOND)=2880.966 E(ANGL)=2511.132 | | E(DIHE)=2934.394 E(IMPR)=242.872 E(VDW )=392.619 E(ELEC)=-19572.943 | | E(HARM)=0.000 E(CDIH)=16.024 E(NCS )=0.000 E(NOE )=99.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1447.881 E(kin)=9077.608 temperature=498.996 | | Etotal =-10525.489 grad(E)=35.347 E(BOND)=2879.235 E(ANGL)=2501.561 | | E(DIHE)=2900.061 E(IMPR)=248.944 E(VDW )=411.331 E(ELEC)=-19596.649 | | E(HARM)=0.000 E(CDIH)=20.888 E(NCS )=0.000 E(NOE )=109.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.966 E(kin)=59.896 temperature=3.293 | | Etotal =89.405 grad(E)=0.359 E(BOND)=50.997 E(ANGL)=51.333 | | E(DIHE)=11.947 E(IMPR)=9.355 E(VDW )=33.878 E(ELEC)=41.208 | | E(HARM)=0.000 E(CDIH)=4.791 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1436.692 E(kin)=9095.306 temperature=499.969 | | Etotal =-10531.998 grad(E)=35.364 E(BOND)=2878.690 E(ANGL)=2502.131 | | E(DIHE)=2921.254 E(IMPR)=249.201 E(VDW )=439.668 E(ELEC)=-19651.383 | | E(HARM)=0.000 E(CDIH)=21.809 E(NCS )=0.000 E(NOE )=106.634 | | 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)=79.549 E(kin)=59.561 temperature=3.274 | | Etotal =98.030 grad(E)=0.328 E(BOND)=46.093 E(ANGL)=49.260 | | E(DIHE)=34.034 E(IMPR)=11.418 E(VDW )=41.168 E(ELEC)=61.654 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=10.979 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/ps] : 0.07029 0.01056 -0.02969 ang. mom. [amu A/ps] : 73742.64769 -21778.65387-285128.55634 kin. ener. [Kcal/mol] : 2.16382 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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)=-1722.203 E(kin)=8653.805 temperature=475.700 | | Etotal =-10376.008 grad(E)=34.662 E(BOND)=2832.941 E(ANGL)=2581.901 | | E(DIHE)=2934.394 E(IMPR)=340.021 E(VDW )=392.619 E(ELEC)=-19572.943 | | E(HARM)=0.000 E(CDIH)=16.024 E(NCS )=0.000 E(NOE )=99.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2165.049 E(kin)=8679.728 temperature=477.125 | | Etotal =-10844.776 grad(E)=34.256 E(BOND)=2754.860 E(ANGL)=2368.407 | | E(DIHE)=2902.873 E(IMPR)=274.460 E(VDW )=469.124 E(ELEC)=-19725.679 | | E(HARM)=0.000 E(CDIH)=19.749 E(NCS )=0.000 E(NOE )=91.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1995.015 E(kin)=8696.526 temperature=478.048 | | Etotal =-10691.541 grad(E)=34.444 E(BOND)=2753.796 E(ANGL)=2459.268 | | E(DIHE)=2911.923 E(IMPR)=291.203 E(VDW )=399.812 E(ELEC)=-19625.102 | | E(HARM)=0.000 E(CDIH)=19.505 E(NCS )=0.000 E(NOE )=98.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.018 E(kin)=51.911 temperature=2.854 | | Etotal =100.463 grad(E)=0.208 E(BOND)=40.354 E(ANGL)=55.683 | | E(DIHE)=8.297 E(IMPR)=18.743 E(VDW )=46.101 E(ELEC)=62.923 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=4.731 | | 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 717747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2244.538 E(kin)=8669.740 temperature=476.576 | | Etotal =-10914.278 grad(E)=34.266 E(BOND)=2737.721 E(ANGL)=2403.749 | | E(DIHE)=2878.299 E(IMPR)=290.636 E(VDW )=499.062 E(ELEC)=-19835.688 | | E(HARM)=0.000 E(CDIH)=24.996 E(NCS )=0.000 E(NOE )=86.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2264.930 E(kin)=8650.638 temperature=475.526 | | Etotal =-10915.568 grad(E)=34.213 E(BOND)=2722.648 E(ANGL)=2403.778 | | E(DIHE)=2892.213 E(IMPR)=283.115 E(VDW )=475.824 E(ELEC)=-19807.862 | | E(HARM)=0.000 E(CDIH)=18.911 E(NCS )=0.000 E(NOE )=95.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.359 E(kin)=43.632 temperature=2.398 | | Etotal =56.894 grad(E)=0.121 E(BOND)=27.370 E(ANGL)=20.327 | | E(DIHE)=9.083 E(IMPR)=10.571 E(VDW )=21.368 E(ELEC)=43.049 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=5.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2129.973 E(kin)=8673.582 temperature=476.787 | | Etotal =-10803.555 grad(E)=34.329 E(BOND)=2738.222 E(ANGL)=2431.523 | | E(DIHE)=2902.068 E(IMPR)=287.159 E(VDW )=437.818 E(ELEC)=-19716.482 | | E(HARM)=0.000 E(CDIH)=19.208 E(NCS )=0.000 E(NOE )=96.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.462 E(kin)=53.157 temperature=2.922 | | Etotal =138.607 grad(E)=0.206 E(BOND)=37.833 E(ANGL)=50.266 | | E(DIHE)=13.145 E(IMPR)=15.744 E(VDW )=52.301 E(ELEC)=106.097 | | E(HARM)=0.000 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=5.297 | | 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 717692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2407.969 E(kin)=8694.331 temperature=477.927 | | Etotal =-11102.300 grad(E)=34.114 E(BOND)=2711.770 E(ANGL)=2337.278 | | E(DIHE)=2913.159 E(IMPR)=282.562 E(VDW )=513.476 E(ELEC)=-19977.935 | | E(HARM)=0.000 E(CDIH)=14.859 E(NCS )=0.000 E(NOE )=102.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2307.460 E(kin)=8661.728 temperature=476.135 | | Etotal =-10969.189 grad(E)=34.173 E(BOND)=2723.467 E(ANGL)=2347.992 | | E(DIHE)=2914.111 E(IMPR)=283.481 E(VDW )=496.052 E(ELEC)=-19855.602 | | E(HARM)=0.000 E(CDIH)=20.527 E(NCS )=0.000 E(NOE )=100.784 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.178 E(kin)=39.192 temperature=2.154 | | Etotal =75.252 grad(E)=0.240 E(BOND)=46.513 E(ANGL)=42.425 | | E(DIHE)=11.349 E(IMPR)=7.783 E(VDW )=12.204 E(ELEC)=52.971 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=4.654 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2189.135 E(kin)=8669.631 temperature=476.570 | | Etotal =-10858.766 grad(E)=34.277 E(BOND)=2733.304 E(ANGL)=2403.679 | | E(DIHE)=2906.082 E(IMPR)=285.933 E(VDW )=457.230 E(ELEC)=-19762.856 | | E(HARM)=0.000 E(CDIH)=19.648 E(NCS )=0.000 E(NOE )=98.215 | | 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)=160.828 E(kin)=49.265 temperature=2.708 | | Etotal =144.195 grad(E)=0.230 E(BOND)=41.518 E(ANGL)=61.927 | | E(DIHE)=13.797 E(IMPR)=13.728 E(VDW )=51.253 E(ELEC)=112.875 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=5.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2567.688 E(kin)=8614.113 temperature=473.518 | | Etotal =-11181.801 grad(E)=33.717 E(BOND)=2646.648 E(ANGL)=2375.468 | | E(DIHE)=2888.939 E(IMPR)=263.904 E(VDW )=477.883 E(ELEC)=-19955.636 | | E(HARM)=0.000 E(CDIH)=21.473 E(NCS )=0.000 E(NOE )=99.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2488.332 E(kin)=8657.698 temperature=475.914 | | Etotal =-11146.030 grad(E)=33.977 E(BOND)=2697.440 E(ANGL)=2332.516 | | E(DIHE)=2912.567 E(IMPR)=259.441 E(VDW )=486.740 E(ELEC)=-19954.057 | | E(HARM)=0.000 E(CDIH)=21.123 E(NCS )=0.000 E(NOE )=98.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.865 E(kin)=40.888 temperature=2.248 | | Etotal =63.472 grad(E)=0.165 E(BOND)=40.682 E(ANGL)=35.577 | | E(DIHE)=11.379 E(IMPR)=9.162 E(VDW )=30.096 E(ELEC)=43.405 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=6.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2263.934 E(kin)=8666.648 temperature=476.406 | | Etotal =-10930.582 grad(E)=34.202 E(BOND)=2724.338 E(ANGL)=2385.888 | | E(DIHE)=2907.703 E(IMPR)=279.310 E(VDW )=464.607 E(ELEC)=-19810.656 | | E(HARM)=0.000 E(CDIH)=20.016 E(NCS )=0.000 E(NOE )=98.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.048 E(kin)=47.591 temperature=2.616 | | Etotal =179.092 grad(E)=0.251 E(BOND)=44.133 E(ANGL)=64.360 | | E(DIHE)=13.529 E(IMPR)=17.144 E(VDW )=48.578 E(ELEC)=129.927 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=5.787 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/ps] : -0.02047 -0.00473 -0.02498 ang. mom. [amu A/ps] : 290302.53867 191325.89177 55906.29473 kin. ener. [Kcal/mol] : 0.38859 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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)=-2824.757 E(kin)=8235.563 temperature=452.709 | | Etotal =-11060.320 grad(E)=33.333 E(BOND)=2600.238 E(ANGL)=2437.798 | | E(DIHE)=2888.939 E(IMPR)=369.466 E(VDW )=477.883 E(ELEC)=-19955.636 | | E(HARM)=0.000 E(CDIH)=21.473 E(NCS )=0.000 E(NOE )=99.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3316.985 E(kin)=8197.603 temperature=450.622 | | Etotal =-11514.588 grad(E)=33.424 E(BOND)=2655.307 E(ANGL)=2210.135 | | E(DIHE)=2898.327 E(IMPR)=308.092 E(VDW )=507.447 E(ELEC)=-20220.145 | | E(HARM)=0.000 E(CDIH)=26.827 E(NCS )=0.000 E(NOE )=99.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3094.024 E(kin)=8247.776 temperature=453.380 | | Etotal =-11341.800 grad(E)=33.323 E(BOND)=2638.487 E(ANGL)=2254.187 | | E(DIHE)=2917.850 E(IMPR)=318.835 E(VDW )=488.231 E(ELEC)=-20075.438 | | E(HARM)=0.000 E(CDIH)=19.303 E(NCS )=0.000 E(NOE )=96.745 | | 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)=145.093 E(kin)=44.883 temperature=2.467 | | Etotal =139.975 grad(E)=0.244 E(BOND)=53.814 E(ANGL)=53.701 | | E(DIHE)=12.185 E(IMPR)=18.108 E(VDW )=15.628 E(ELEC)=69.407 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=5.731 | | 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 722200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3463.938 E(kin)=8233.618 temperature=452.602 | | Etotal =-11697.556 grad(E)=32.885 E(BOND)=2626.379 E(ANGL)=2247.444 | | E(DIHE)=2887.144 E(IMPR)=309.676 E(VDW )=486.722 E(ELEC)=-20370.029 | | E(HARM)=0.000 E(CDIH)=26.780 E(NCS )=0.000 E(NOE )=88.329 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3380.143 E(kin)=8204.065 temperature=450.977 | | Etotal =-11584.207 grad(E)=33.013 E(BOND)=2601.710 E(ANGL)=2223.051 | | E(DIHE)=2906.130 E(IMPR)=294.329 E(VDW )=495.630 E(ELEC)=-20218.336 | | E(HARM)=0.000 E(CDIH)=20.258 E(NCS )=0.000 E(NOE )=93.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.169 E(kin)=53.386 temperature=2.935 | | Etotal =65.427 grad(E)=0.213 E(BOND)=52.315 E(ANGL)=40.555 | | E(DIHE)=11.869 E(IMPR)=7.615 E(VDW )=26.101 E(ELEC)=53.966 | | E(HARM)=0.000 E(CDIH)=6.410 E(NCS )=0.000 E(NOE )=6.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3237.083 E(kin)=8225.920 temperature=452.179 | | Etotal =-11463.004 grad(E)=33.168 E(BOND)=2620.099 E(ANGL)=2238.619 | | E(DIHE)=2911.990 E(IMPR)=306.582 E(VDW )=491.931 E(ELEC)=-20146.887 | | E(HARM)=0.000 E(CDIH)=19.780 E(NCS )=0.000 E(NOE )=94.883 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.893 E(kin)=53.944 temperature=2.965 | | Etotal =163.178 grad(E)=0.277 E(BOND)=56.165 E(ANGL)=50.066 | | E(DIHE)=13.380 E(IMPR)=18.523 E(VDW )=21.828 E(ELEC)=94.709 | | E(HARM)=0.000 E(CDIH)=5.100 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 723731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3599.379 E(kin)=8187.667 temperature=450.076 | | Etotal =-11787.046 grad(E)=32.639 E(BOND)=2672.010 E(ANGL)=2174.142 | | E(DIHE)=2900.669 E(IMPR)=291.703 E(VDW )=674.753 E(ELEC)=-20638.948 | | E(HARM)=0.000 E(CDIH)=21.296 E(NCS )=0.000 E(NOE )=117.327 | | 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)=-3511.325 E(kin)=8201.096 temperature=450.814 | | Etotal =-11712.421 grad(E)=32.920 E(BOND)=2596.031 E(ANGL)=2232.074 | | E(DIHE)=2890.431 E(IMPR)=295.635 E(VDW )=616.409 E(ELEC)=-20466.081 | | E(HARM)=0.000 E(CDIH)=20.304 E(NCS )=0.000 E(NOE )=102.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.387 E(kin)=32.809 temperature=1.803 | | Etotal =52.030 grad(E)=0.160 E(BOND)=55.258 E(ANGL)=35.128 | | E(DIHE)=9.409 E(IMPR)=11.975 E(VDW )=66.011 E(ELEC)=87.732 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=5.540 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3328.497 E(kin)=8217.645 temperature=451.724 | | Etotal =-11546.143 grad(E)=33.085 E(BOND)=2612.076 E(ANGL)=2236.437 | | E(DIHE)=2904.803 E(IMPR)=302.933 E(VDW )=533.424 E(ELEC)=-20253.285 | | E(HARM)=0.000 E(CDIH)=19.955 E(NCS )=0.000 E(NOE )=97.514 | | 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 150 steps ----------------------- | E(kin)+E(total)=195.460 E(kin)=49.353 temperature=2.713 | | Etotal =180.217 grad(E)=0.271 E(BOND)=57.005 E(ANGL)=45.738 | | E(DIHE)=15.879 E(IMPR)=17.411 E(VDW )=72.204 E(ELEC)=176.597 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=7.108 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 724877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3522.211 E(kin)=8196.817 temperature=450.579 | | Etotal =-11719.028 grad(E)=32.870 E(BOND)=2680.954 E(ANGL)=2158.429 | | E(DIHE)=2918.581 E(IMPR)=286.408 E(VDW )=616.867 E(ELEC)=-20483.638 | | E(HARM)=0.000 E(CDIH)=18.290 E(NCS )=0.000 E(NOE )=85.082 | | 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)=-3570.925 E(kin)=8177.380 temperature=449.511 | | Etotal =-11748.305 grad(E)=32.919 E(BOND)=2597.794 E(ANGL)=2211.300 | | E(DIHE)=2894.197 E(IMPR)=297.472 E(VDW )=652.631 E(ELEC)=-20515.430 | | E(HARM)=0.000 E(CDIH)=17.654 E(NCS )=0.000 E(NOE )=96.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.018 E(kin)=39.202 temperature=2.155 | | Etotal =45.737 grad(E)=0.173 E(BOND)=53.428 E(ANGL)=30.712 | | E(DIHE)=10.702 E(IMPR)=8.110 E(VDW )=22.174 E(ELEC)=70.572 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=9.070 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3389.104 E(kin)=8207.579 temperature=451.171 | | Etotal =-11596.683 grad(E)=33.044 E(BOND)=2608.506 E(ANGL)=2230.153 | | E(DIHE)=2902.152 E(IMPR)=301.568 E(VDW )=563.225 E(ELEC)=-20318.821 | | E(HARM)=0.000 E(CDIH)=19.379 E(NCS )=0.000 E(NOE )=97.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=199.513 E(kin)=50.150 temperature=2.757 | | Etotal =180.401 grad(E)=0.260 E(BOND)=56.472 E(ANGL)=43.855 | | E(DIHE)=15.454 E(IMPR)=15.792 E(VDW )=81.838 E(ELEC)=193.701 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=7.671 | | 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] : 14.86877 -36.48157 -25.35788 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/ps] : 0.07112 0.01395 0.04013 ang. mom. [amu A/ps] : 206520.94038 64972.61703 -77762.78166 kin. ener. [Kcal/mol] : 2.50276 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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)=-3806.022 E(kin)=7782.750 temperature=427.818 | | Etotal =-11588.772 grad(E)=32.587 E(BOND)=2637.563 E(ANGL)=2217.512 | | E(DIHE)=2918.581 E(IMPR)=400.971 E(VDW )=616.867 E(ELEC)=-20483.638 | | E(HARM)=0.000 E(CDIH)=18.290 E(NCS )=0.000 E(NOE )=85.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4365.669 E(kin)=7762.413 temperature=426.700 | | Etotal =-12128.082 grad(E)=31.931 E(BOND)=2531.458 E(ANGL)=2114.356 | | E(DIHE)=2895.517 E(IMPR)=339.816 E(VDW )=633.728 E(ELEC)=-20772.983 | | E(HARM)=0.000 E(CDIH)=18.532 E(NCS )=0.000 E(NOE )=111.495 | | 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)=-4152.758 E(kin)=7799.486 temperature=428.738 | | Etotal =-11952.245 grad(E)=32.490 E(BOND)=2546.878 E(ANGL)=2163.016 | | E(DIHE)=2902.198 E(IMPR)=344.795 E(VDW )=588.003 E(ELEC)=-20610.611 | | E(HARM)=0.000 E(CDIH)=17.722 E(NCS )=0.000 E(NOE )=95.755 | | 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)=187.403 E(kin)=56.750 temperature=3.120 | | Etotal =164.778 grad(E)=0.256 E(BOND)=78.237 E(ANGL)=35.140 | | E(DIHE)=9.568 E(IMPR)=21.585 E(VDW )=46.920 E(ELEC)=78.596 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=10.495 | | 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 725715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4455.238 E(kin)=7771.962 temperature=427.225 | | Etotal =-12227.200 grad(E)=32.228 E(BOND)=2585.281 E(ANGL)=2068.874 | | E(DIHE)=2878.645 E(IMPR)=331.437 E(VDW )=601.503 E(ELEC)=-20816.969 | | E(HARM)=0.000 E(CDIH)=18.549 E(NCS )=0.000 E(NOE )=105.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4385.411 E(kin)=7744.080 temperature=425.692 | | Etotal =-12129.491 grad(E)=32.255 E(BOND)=2516.983 E(ANGL)=2100.197 | | E(DIHE)=2888.657 E(IMPR)=327.485 E(VDW )=672.712 E(ELEC)=-20757.707 | | E(HARM)=0.000 E(CDIH)=22.714 E(NCS )=0.000 E(NOE )=99.469 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.459 E(kin)=39.525 temperature=2.173 | | Etotal =57.590 grad(E)=0.163 E(BOND)=67.628 E(ANGL)=22.658 | | E(DIHE)=13.102 E(IMPR)=10.849 E(VDW )=23.018 E(ELEC)=49.928 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=5.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4269.085 E(kin)=7771.783 temperature=427.215 | | Etotal =-12040.868 grad(E)=32.372 E(BOND)=2531.931 E(ANGL)=2131.606 | | E(DIHE)=2895.427 E(IMPR)=336.140 E(VDW )=630.358 E(ELEC)=-20684.159 | | E(HARM)=0.000 E(CDIH)=20.218 E(NCS )=0.000 E(NOE )=97.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.203 E(kin)=56.204 temperature=3.090 | | Etotal =151.948 grad(E)=0.244 E(BOND)=74.637 E(ANGL)=43.135 | | E(DIHE)=13.321 E(IMPR)=19.150 E(VDW )=56.210 E(ELEC)=98.714 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=8.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4545.068 E(kin)=7806.622 temperature=429.130 | | Etotal =-12351.690 grad(E)=31.596 E(BOND)=2515.483 E(ANGL)=2061.053 | | E(DIHE)=2891.401 E(IMPR)=317.907 E(VDW )=656.622 E(ELEC)=-20933.877 | | E(HARM)=0.000 E(CDIH)=20.650 E(NCS )=0.000 E(NOE )=119.070 | | 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)=-4510.084 E(kin)=7741.727 temperature=425.563 | | Etotal =-12251.811 grad(E)=32.082 E(BOND)=2494.522 E(ANGL)=2104.088 | | E(DIHE)=2889.367 E(IMPR)=327.405 E(VDW )=578.508 E(ELEC)=-20765.105 | | E(HARM)=0.000 E(CDIH)=23.687 E(NCS )=0.000 E(NOE )=95.717 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.736 E(kin)=33.982 temperature=1.868 | | Etotal =35.205 grad(E)=0.205 E(BOND)=65.705 E(ANGL)=35.323 | | E(DIHE)=11.809 E(IMPR)=12.134 E(VDW )=33.456 E(ELEC)=70.303 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=9.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4349.418 E(kin)=7761.764 temperature=426.664 | | Etotal =-12111.182 grad(E)=32.276 E(BOND)=2519.461 E(ANGL)=2122.433 | | E(DIHE)=2893.407 E(IMPR)=333.228 E(VDW )=613.074 E(ELEC)=-20711.141 | | E(HARM)=0.000 E(CDIH)=21.374 E(NCS )=0.000 E(NOE )=96.980 | | 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 150 steps ----------------------- | E(kin)+E(total)=184.772 E(kin)=51.880 temperature=2.852 | | Etotal =160.292 grad(E)=0.269 E(BOND)=73.918 E(ANGL)=42.716 | | E(DIHE)=13.151 E(IMPR)=17.621 E(VDW )=55.470 E(ELEC)=97.979 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=9.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4696.424 E(kin)=7660.982 temperature=421.124 | | Etotal =-12357.405 grad(E)=32.064 E(BOND)=2616.103 E(ANGL)=2118.466 | | E(DIHE)=2902.704 E(IMPR)=314.693 E(VDW )=664.416 E(ELEC)=-21074.577 | | E(HARM)=0.000 E(CDIH)=10.149 E(NCS )=0.000 E(NOE )=90.641 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4564.170 E(kin)=7749.000 temperature=425.963 | | Etotal =-12313.170 grad(E)=31.938 E(BOND)=2485.113 E(ANGL)=2083.081 | | E(DIHE)=2909.585 E(IMPR)=321.850 E(VDW )=660.519 E(ELEC)=-20880.306 | | E(HARM)=0.000 E(CDIH)=16.991 E(NCS )=0.000 E(NOE )=89.998 | | 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 50 steps ----------------------- | E(kin)+E(total)=70.639 E(kin)=53.478 temperature=2.940 | | Etotal =96.229 grad(E)=0.263 E(BOND)=69.954 E(ANGL)=23.665 | | E(DIHE)=11.446 E(IMPR)=11.271 E(VDW )=26.443 E(ELEC)=74.174 | | E(HARM)=0.000 E(CDIH)=5.726 E(NCS )=0.000 E(NOE )=8.331 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4403.106 E(kin)=7758.573 temperature=426.489 | | Etotal =-12161.679 grad(E)=32.191 E(BOND)=2510.874 E(ANGL)=2112.595 | | E(DIHE)=2897.452 E(IMPR)=330.384 E(VDW )=624.936 E(ELEC)=-20753.432 | | E(HARM)=0.000 E(CDIH)=20.279 E(NCS )=0.000 E(NOE )=95.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.415 E(kin)=52.576 temperature=2.890 | | Etotal =170.982 grad(E)=0.305 E(BOND)=74.448 E(ANGL)=42.413 | | E(DIHE)=14.544 E(IMPR)=16.998 E(VDW )=53.894 E(ELEC)=118.072 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=9.443 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/ps] : -0.04191 -0.02884 -0.02899 ang. mom. [amu A/ps] : 47662.68390 105846.36584-104299.61433 kin. ener. [Kcal/mol] : 1.25031 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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)=-4905.038 E(kin)=7314.048 temperature=402.053 | | Etotal =-12219.087 grad(E)=31.791 E(BOND)=2570.502 E(ANGL)=2176.508 | | E(DIHE)=2902.704 E(IMPR)=440.571 E(VDW )=664.416 E(ELEC)=-21074.577 | | E(HARM)=0.000 E(CDIH)=10.149 E(NCS )=0.000 E(NOE )=90.641 | | 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 727576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5377.063 E(kin)=7297.625 temperature=401.150 | | Etotal =-12674.688 grad(E)=31.286 E(BOND)=2477.263 E(ANGL)=1985.235 | | E(DIHE)=2884.261 E(IMPR)=313.524 E(VDW )=717.928 E(ELEC)=-21165.342 | | E(HARM)=0.000 E(CDIH)=16.796 E(NCS )=0.000 E(NOE )=95.646 | | 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)=-5246.937 E(kin)=7334.559 temperature=403.181 | | Etotal =-12581.496 grad(E)=31.273 E(BOND)=2422.677 E(ANGL)=1989.539 | | E(DIHE)=2898.031 E(IMPR)=343.894 E(VDW )=636.507 E(ELEC)=-20978.372 | | E(HARM)=0.000 E(CDIH)=16.459 E(NCS )=0.000 E(NOE )=89.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.167 E(kin)=64.378 temperature=3.539 | | Etotal =116.895 grad(E)=0.235 E(BOND)=60.150 E(ANGL)=54.442 | | E(DIHE)=9.359 E(IMPR)=33.188 E(VDW )=35.810 E(ELEC)=63.860 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=7.246 | | 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 727346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5532.152 E(kin)=7338.279 temperature=403.385 | | Etotal =-12870.431 grad(E)=30.998 E(BOND)=2436.334 E(ANGL)=1908.102 | | E(DIHE)=2871.199 E(IMPR)=316.940 E(VDW )=695.679 E(ELEC)=-21199.541 | | E(HARM)=0.000 E(CDIH)=14.581 E(NCS )=0.000 E(NOE )=86.274 | | 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)=-5489.157 E(kin)=7296.941 temperature=401.113 | | Etotal =-12786.098 grad(E)=31.031 E(BOND)=2392.825 E(ANGL)=1949.077 | | E(DIHE)=2889.563 E(IMPR)=331.220 E(VDW )=636.287 E(ELEC)=-21095.003 | | E(HARM)=0.000 E(CDIH)=18.061 E(NCS )=0.000 E(NOE )=91.872 | | 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)=51.210 E(kin)=49.628 temperature=2.728 | | Etotal =61.105 grad(E)=0.259 E(BOND)=53.455 E(ANGL)=34.293 | | E(DIHE)=8.833 E(IMPR)=14.944 E(VDW )=36.921 E(ELEC)=47.753 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=5.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5368.047 E(kin)=7315.750 temperature=402.147 | | Etotal =-12683.797 grad(E)=31.152 E(BOND)=2407.751 E(ANGL)=1969.308 | | E(DIHE)=2893.797 E(IMPR)=337.557 E(VDW )=636.397 E(ELEC)=-21036.688 | | E(HARM)=0.000 E(CDIH)=17.260 E(NCS )=0.000 E(NOE )=90.821 | | 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 100 steps ----------------------- | E(kin)+E(total)=165.543 E(kin)=60.478 temperature=3.324 | | Etotal =138.437 grad(E)=0.275 E(BOND)=58.826 E(ANGL)=49.792 | | E(DIHE)=10.037 E(IMPR)=26.506 E(VDW )=36.369 E(ELEC)=81.117 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=6.470 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 728358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5552.003 E(kin)=7265.859 temperature=399.404 | | Etotal =-12817.861 grad(E)=30.811 E(BOND)=2443.386 E(ANGL)=1963.538 | | E(DIHE)=2887.838 E(IMPR)=344.269 E(VDW )=651.227 E(ELEC)=-21218.293 | | E(HARM)=0.000 E(CDIH)=20.877 E(NCS )=0.000 E(NOE )=89.296 | | 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)=-5555.890 E(kin)=7276.608 temperature=399.995 | | Etotal =-12832.498 grad(E)=30.941 E(BOND)=2385.919 E(ANGL)=1946.867 | | E(DIHE)=2882.045 E(IMPR)=315.550 E(VDW )=641.901 E(ELEC)=-21118.847 | | E(HARM)=0.000 E(CDIH)=18.877 E(NCS )=0.000 E(NOE )=95.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.401 E(kin)=27.942 temperature=1.536 | | Etotal =29.377 grad(E)=0.170 E(BOND)=58.606 E(ANGL)=28.793 | | E(DIHE)=11.070 E(IMPR)=11.740 E(VDW )=29.037 E(ELEC)=61.363 | | E(HARM)=0.000 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=5.107 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5430.662 E(kin)=7302.702 temperature=401.430 | | Etotal =-12733.364 grad(E)=31.082 E(BOND)=2400.473 E(ANGL)=1961.828 | | E(DIHE)=2889.880 E(IMPR)=330.221 E(VDW )=638.232 E(ELEC)=-21064.074 | | E(HARM)=0.000 E(CDIH)=17.799 E(NCS )=0.000 E(NOE )=92.277 | | 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 150 steps ----------------------- | E(kin)+E(total)=161.747 E(kin)=55.128 temperature=3.030 | | Etotal =134.082 grad(E)=0.265 E(BOND)=59.647 E(ANGL)=45.179 | | E(DIHE)=11.777 E(IMPR)=24.939 E(VDW )=34.199 E(ELEC)=84.509 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=6.391 | | 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 730219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5584.599 E(kin)=7341.648 temperature=403.570 | | Etotal =-12926.247 grad(E)=30.610 E(BOND)=2371.153 E(ANGL)=1963.136 | | E(DIHE)=2897.773 E(IMPR)=329.421 E(VDW )=702.776 E(ELEC)=-21293.042 | | E(HARM)=0.000 E(CDIH)=15.536 E(NCS )=0.000 E(NOE )=87.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5577.954 E(kin)=7281.755 temperature=400.278 | | Etotal =-12859.709 grad(E)=30.924 E(BOND)=2395.515 E(ANGL)=1954.885 | | E(DIHE)=2909.601 E(IMPR)=317.356 E(VDW )=682.476 E(ELEC)=-21224.693 | | E(HARM)=0.000 E(CDIH)=16.665 E(NCS )=0.000 E(NOE )=88.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.429 E(kin)=42.371 temperature=2.329 | | Etotal =45.509 grad(E)=0.277 E(BOND)=60.038 E(ANGL)=31.493 | | E(DIHE)=12.441 E(IMPR)=9.246 E(VDW )=14.503 E(ELEC)=50.996 | | E(HARM)=0.000 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=5.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5467.485 E(kin)=7297.466 temperature=401.142 | | Etotal =-12764.950 grad(E)=31.042 E(BOND)=2399.234 E(ANGL)=1960.092 | | E(DIHE)=2894.810 E(IMPR)=327.005 E(VDW )=649.293 E(ELEC)=-21104.229 | | E(HARM)=0.000 E(CDIH)=17.516 E(NCS )=0.000 E(NOE )=91.330 | | 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 200 steps ----------------------- | E(kin)+E(total)=154.252 E(kin)=53.013 temperature=2.914 | | Etotal =130.362 grad(E)=0.276 E(BOND)=59.784 E(ANGL)=42.283 | | E(DIHE)=14.685 E(IMPR)=22.779 E(VDW )=36.012 E(ELEC)=104.133 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=6.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/ps] : 0.01496 -0.01811 0.00239 ang. mom. [amu A/ps] : -32132.15872 -11189.72281 80033.53361 kin. ener. [Kcal/mol] : 0.20332 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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)=-5987.232 E(kin)=6789.925 temperature=373.242 | | Etotal =-12777.157 grad(E)=30.491 E(BOND)=2333.778 E(ANGL)=2017.831 | | E(DIHE)=2897.773 E(IMPR)=461.190 E(VDW )=702.776 E(ELEC)=-21293.042 | | E(HARM)=0.000 E(CDIH)=15.536 E(NCS )=0.000 E(NOE )=87.001 | | 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 731882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6454.897 E(kin)=6884.162 temperature=378.422 | | Etotal =-13339.059 grad(E)=29.576 E(BOND)=2273.279 E(ANGL)=1837.999 | | E(DIHE)=2885.185 E(IMPR)=332.148 E(VDW )=757.530 E(ELEC)=-21516.448 | | E(HARM)=0.000 E(CDIH)=13.659 E(NCS )=0.000 E(NOE )=77.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6301.510 E(kin)=6880.231 temperature=378.206 | | Etotal =-13181.740 grad(E)=30.119 E(BOND)=2297.698 E(ANGL)=1871.640 | | E(DIHE)=2905.738 E(IMPR)=350.472 E(VDW )=691.070 E(ELEC)=-21407.739 | | E(HARM)=0.000 E(CDIH)=16.689 E(NCS )=0.000 E(NOE )=92.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.431 E(kin)=63.194 temperature=3.474 | | Etotal =132.959 grad(E)=0.252 E(BOND)=52.644 E(ANGL)=42.681 | | E(DIHE)=9.282 E(IMPR)=32.207 E(VDW )=43.326 E(ELEC)=76.570 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=6.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6676.499 E(kin)=6793.985 temperature=373.465 | | Etotal =-13470.484 grad(E)=29.550 E(BOND)=2285.486 E(ANGL)=1801.040 | | E(DIHE)=2894.534 E(IMPR)=342.327 E(VDW )=736.531 E(ELEC)=-21642.579 | | E(HARM)=0.000 E(CDIH)=12.616 E(NCS )=0.000 E(NOE )=99.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6558.839 E(kin)=6847.202 temperature=376.391 | | Etotal =-13406.041 grad(E)=29.869 E(BOND)=2279.489 E(ANGL)=1840.549 | | E(DIHE)=2892.138 E(IMPR)=317.173 E(VDW )=769.041 E(ELEC)=-21608.124 | | E(HARM)=0.000 E(CDIH)=15.100 E(NCS )=0.000 E(NOE )=88.593 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.668 E(kin)=41.053 temperature=2.257 | | Etotal =84.371 grad(E)=0.240 E(BOND)=33.542 E(ANGL)=36.091 | | E(DIHE)=11.474 E(IMPR)=13.000 E(VDW )=36.622 E(ELEC)=33.329 | | E(HARM)=0.000 E(CDIH)=2.812 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6430.174 E(kin)=6863.717 temperature=377.299 | | Etotal =-13293.891 grad(E)=29.994 E(BOND)=2288.594 E(ANGL)=1856.094 | | E(DIHE)=2898.938 E(IMPR)=333.822 E(VDW )=730.055 E(ELEC)=-21507.932 | | E(HARM)=0.000 E(CDIH)=15.895 E(NCS )=0.000 E(NOE )=90.642 | | 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 100 steps ----------------------- | E(kin)+E(total)=178.795 E(kin)=55.787 temperature=3.067 | | Etotal =158.038 grad(E)=0.276 E(BOND)=45.068 E(ANGL)=42.471 | | E(DIHE)=12.456 E(IMPR)=29.670 E(VDW )=55.938 E(ELEC)=116.299 | | E(HARM)=0.000 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=7.605 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 731822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6600.818 E(kin)=6835.171 temperature=375.729 | | Etotal =-13435.989 grad(E)=29.724 E(BOND)=2272.135 E(ANGL)=1783.117 | | E(DIHE)=2918.217 E(IMPR)=311.821 E(VDW )=744.702 E(ELEC)=-21574.752 | | E(HARM)=0.000 E(CDIH)=10.697 E(NCS )=0.000 E(NOE )=98.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6638.185 E(kin)=6814.489 temperature=374.592 | | Etotal =-13452.674 grad(E)=29.762 E(BOND)=2264.717 E(ANGL)=1826.358 | | E(DIHE)=2903.582 E(IMPR)=320.252 E(VDW )=703.431 E(ELEC)=-21582.552 | | E(HARM)=0.000 E(CDIH)=16.267 E(NCS )=0.000 E(NOE )=95.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.287 E(kin)=41.236 temperature=2.267 | | Etotal =45.082 grad(E)=0.287 E(BOND)=38.765 E(ANGL)=31.527 | | E(DIHE)=8.484 E(IMPR)=17.887 E(VDW )=28.258 E(ELEC)=44.873 | | E(HARM)=0.000 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=5.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6499.511 E(kin)=6847.307 temperature=376.397 | | Etotal =-13346.818 grad(E)=29.917 E(BOND)=2280.635 E(ANGL)=1846.182 | | E(DIHE)=2900.486 E(IMPR)=329.299 E(VDW )=721.180 E(ELEC)=-21532.805 | | E(HARM)=0.000 E(CDIH)=16.019 E(NCS )=0.000 E(NOE )=92.185 | | 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 150 steps ----------------------- | E(kin)+E(total)=176.177 E(kin)=56.392 temperature=3.100 | | Etotal =151.429 grad(E)=0.300 E(BOND)=44.516 E(ANGL)=41.597 | | E(DIHE)=11.498 E(IMPR)=27.101 E(VDW )=50.097 E(ELEC)=104.525 | | E(HARM)=0.000 E(CDIH)=3.519 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 732911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6678.465 E(kin)=6788.694 temperature=373.175 | | Etotal =-13467.159 grad(E)=29.929 E(BOND)=2310.731 E(ANGL)=1852.959 | | E(DIHE)=2885.125 E(IMPR)=327.774 E(VDW )=762.783 E(ELEC)=-21716.928 | | E(HARM)=0.000 E(CDIH)=11.524 E(NCS )=0.000 E(NOE )=98.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6627.846 E(kin)=6831.275 temperature=375.515 | | Etotal =-13459.121 grad(E)=29.789 E(BOND)=2265.188 E(ANGL)=1831.204 | | E(DIHE)=2894.515 E(IMPR)=323.569 E(VDW )=760.227 E(ELEC)=-21639.325 | | E(HARM)=0.000 E(CDIH)=15.688 E(NCS )=0.000 E(NOE )=89.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.894 E(kin)=41.555 temperature=2.284 | | Etotal =46.169 grad(E)=0.233 E(BOND)=42.313 E(ANGL)=33.917 | | E(DIHE)=15.270 E(IMPR)=11.193 E(VDW )=44.336 E(ELEC)=62.946 | | E(HARM)=0.000 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=6.305 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6531.595 E(kin)=6843.299 temperature=376.176 | | Etotal =-13374.894 grad(E)=29.885 E(BOND)=2276.773 E(ANGL)=1842.438 | | E(DIHE)=2898.993 E(IMPR)=327.867 E(VDW )=730.942 E(ELEC)=-21559.435 | | E(HARM)=0.000 E(CDIH)=15.936 E(NCS )=0.000 E(NOE )=91.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.715 E(kin)=53.525 temperature=2.942 | | Etotal =141.759 grad(E)=0.290 E(BOND)=44.481 E(ANGL)=40.341 | | E(DIHE)=12.812 E(IMPR)=24.255 E(VDW )=51.571 E(ELEC)=106.359 | | E(HARM)=0.000 E(CDIH)=3.437 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/ps] : 0.05171 0.02374 0.01818 ang. mom. [amu A/ps] : 161807.14044-108674.16457-171715.31376 kin. ener. [Kcal/mol] : 1.30089 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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)=-6965.653 E(kin)=6353.569 temperature=349.256 | | Etotal =-13319.221 grad(E)=29.864 E(BOND)=2273.652 E(ANGL)=1906.866 | | E(DIHE)=2885.125 E(IMPR)=458.884 E(VDW )=762.783 E(ELEC)=-21716.928 | | E(HARM)=0.000 E(CDIH)=11.524 E(NCS )=0.000 E(NOE )=98.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7400.858 E(kin)=6383.541 temperature=350.903 | | Etotal =-13784.399 grad(E)=29.147 E(BOND)=2189.316 E(ANGL)=1746.402 | | E(DIHE)=2920.541 E(IMPR)=306.080 E(VDW )=660.070 E(ELEC)=-21727.257 | | E(HARM)=0.000 E(CDIH)=17.513 E(NCS )=0.000 E(NOE )=102.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7209.431 E(kin)=6421.637 temperature=352.997 | | Etotal =-13631.068 grad(E)=29.201 E(BOND)=2203.230 E(ANGL)=1760.882 | | E(DIHE)=2895.362 E(IMPR)=347.451 E(VDW )=655.608 E(ELEC)=-21604.012 | | E(HARM)=0.000 E(CDIH)=13.564 E(NCS )=0.000 E(NOE )=96.847 | | 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)=134.205 E(kin)=45.783 temperature=2.517 | | Etotal =131.557 grad(E)=0.381 E(BOND)=39.964 E(ANGL)=45.236 | | E(DIHE)=20.948 E(IMPR)=40.856 E(VDW )=63.310 E(ELEC)=48.130 | | E(HARM)=0.000 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=5.583 | | 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 735019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7680.994 E(kin)=6411.681 temperature=352.450 | | Etotal =-14092.675 grad(E)=28.580 E(BOND)=2200.158 E(ANGL)=1677.222 | | E(DIHE)=2891.768 E(IMPR)=320.983 E(VDW )=723.945 E(ELEC)=-22013.455 | | E(HARM)=0.000 E(CDIH)=13.841 E(NCS )=0.000 E(NOE )=92.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7551.797 E(kin)=6401.391 temperature=351.884 | | Etotal =-13953.188 grad(E)=28.807 E(BOND)=2172.722 E(ANGL)=1703.357 | | E(DIHE)=2893.977 E(IMPR)=330.187 E(VDW )=689.049 E(ELEC)=-21849.416 | | E(HARM)=0.000 E(CDIH)=14.018 E(NCS )=0.000 E(NOE )=92.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.359 E(kin)=38.082 temperature=2.093 | | Etotal =98.929 grad(E)=0.199 E(BOND)=33.474 E(ANGL)=26.441 | | E(DIHE)=9.407 E(IMPR)=13.223 E(VDW )=14.279 E(ELEC)=83.004 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=6.070 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7380.614 E(kin)=6411.514 temperature=352.441 | | Etotal =-13792.128 grad(E)=29.004 E(BOND)=2187.976 E(ANGL)=1732.119 | | E(DIHE)=2894.670 E(IMPR)=338.819 E(VDW )=672.328 E(ELEC)=-21726.714 | | E(HARM)=0.000 E(CDIH)=13.791 E(NCS )=0.000 E(NOE )=94.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=206.787 E(kin)=43.309 temperature=2.381 | | Etotal =198.714 grad(E)=0.362 E(BOND)=39.894 E(ANGL)=46.904 | | E(DIHE)=16.252 E(IMPR)=31.568 E(VDW )=48.842 E(ELEC)=140.210 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=6.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7760.408 E(kin)=6368.018 temperature=350.050 | | Etotal =-14128.426 grad(E)=28.414 E(BOND)=2216.529 E(ANGL)=1617.904 | | E(DIHE)=2890.046 E(IMPR)=299.225 E(VDW )=862.840 E(ELEC)=-22113.344 | | E(HARM)=0.000 E(CDIH)=9.255 E(NCS )=0.000 E(NOE )=89.119 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7705.613 E(kin)=6375.077 temperature=350.438 | | Etotal =-14080.689 grad(E)=28.606 E(BOND)=2154.726 E(ANGL)=1685.393 | | E(DIHE)=2882.651 E(IMPR)=314.399 E(VDW )=809.343 E(ELEC)=-22032.786 | | E(HARM)=0.000 E(CDIH)=13.919 E(NCS )=0.000 E(NOE )=91.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.395 E(kin)=34.286 temperature=1.885 | | Etotal =46.348 grad(E)=0.188 E(BOND)=30.762 E(ANGL)=32.600 | | E(DIHE)=9.205 E(IMPR)=23.326 E(VDW )=28.731 E(ELEC)=30.560 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=8.751 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7488.947 E(kin)=6399.368 temperature=351.773 | | Etotal =-13888.315 grad(E)=28.872 E(BOND)=2176.893 E(ANGL)=1716.544 | | E(DIHE)=2890.664 E(IMPR)=330.679 E(VDW )=718.000 E(ELEC)=-21828.738 | | E(HARM)=0.000 E(CDIH)=13.834 E(NCS )=0.000 E(NOE )=93.810 | | 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 150 steps ----------------------- | E(kin)+E(total)=228.621 E(kin)=44.015 temperature=2.420 | | Etotal =213.412 grad(E)=0.367 E(BOND)=40.276 E(ANGL)=48.022 | | E(DIHE)=15.376 E(IMPR)=31.277 E(VDW )=77.700 E(ELEC)=185.027 | | E(HARM)=0.000 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=7.285 | | 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 740061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7865.361 E(kin)=6367.453 temperature=350.019 | | Etotal =-14232.814 grad(E)=28.557 E(BOND)=2124.969 E(ANGL)=1660.419 | | E(DIHE)=2870.761 E(IMPR)=294.140 E(VDW )=822.874 E(ELEC)=-22102.039 | | E(HARM)=0.000 E(CDIH)=13.565 E(NCS )=0.000 E(NOE )=82.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7783.871 E(kin)=6381.189 temperature=350.774 | | Etotal =-14165.060 grad(E)=28.542 E(BOND)=2147.227 E(ANGL)=1680.787 | | E(DIHE)=2892.429 E(IMPR)=306.683 E(VDW )=792.889 E(ELEC)=-22095.635 | | E(HARM)=0.000 E(CDIH)=14.669 E(NCS )=0.000 E(NOE )=95.891 | | 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)=35.456 E(kin)=30.429 temperature=1.673 | | Etotal =53.048 grad(E)=0.158 E(BOND)=37.606 E(ANGL)=30.566 | | E(DIHE)=10.887 E(IMPR)=12.518 E(VDW )=63.409 E(ELEC)=35.600 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=6.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7562.678 E(kin)=6394.823 temperature=351.523 | | Etotal =-13957.501 grad(E)=28.789 E(BOND)=2169.476 E(ANGL)=1707.605 | | E(DIHE)=2891.105 E(IMPR)=324.680 E(VDW )=736.722 E(ELEC)=-21895.462 | | E(HARM)=0.000 E(CDIH)=14.043 E(NCS )=0.000 E(NOE )=94.330 | | 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 200 steps ----------------------- | E(kin)+E(total)=236.270 E(kin)=41.790 temperature=2.297 | | Etotal =221.861 grad(E)=0.357 E(BOND)=41.655 E(ANGL)=46.935 | | E(DIHE)=14.406 E(IMPR)=29.678 E(VDW )=81.146 E(ELEC)=198.367 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=7.091 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/ps] : -0.00963 -0.00607 0.00786 ang. mom. [amu A/ps] : 6575.49602 326395.88752-137982.18776 kin. ener. [Kcal/mol] : 0.06983 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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)=-8166.764 E(kin)=5936.382 temperature=326.323 | | Etotal =-14103.146 grad(E)=28.583 E(BOND)=2090.425 E(ANGL)=1706.975 | | E(DIHE)=2870.761 E(IMPR)=411.796 E(VDW )=822.874 E(ELEC)=-22102.039 | | E(HARM)=0.000 E(CDIH)=13.565 E(NCS )=0.000 E(NOE )=82.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8601.234 E(kin)=5911.915 temperature=324.978 | | Etotal =-14513.148 grad(E)=27.852 E(BOND)=2091.632 E(ANGL)=1615.832 | | E(DIHE)=2909.355 E(IMPR)=318.699 E(VDW )=849.493 E(ELEC)=-22399.422 | | E(HARM)=0.000 E(CDIH)=14.996 E(NCS )=0.000 E(NOE )=86.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8446.998 E(kin)=5964.546 temperature=327.871 | | Etotal =-14411.544 grad(E)=28.169 E(BOND)=2088.834 E(ANGL)=1640.327 | | E(DIHE)=2901.197 E(IMPR)=324.036 E(VDW )=767.839 E(ELEC)=-22241.946 | | E(HARM)=0.000 E(CDIH)=13.752 E(NCS )=0.000 E(NOE )=94.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.528 E(kin)=47.746 temperature=2.625 | | Etotal =123.528 grad(E)=0.272 E(BOND)=50.129 E(ANGL)=35.574 | | E(DIHE)=10.906 E(IMPR)=20.318 E(VDW )=36.349 E(ELEC)=69.693 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=4.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8802.876 E(kin)=5946.068 temperature=326.855 | | Etotal =-14748.944 grad(E)=27.410 E(BOND)=2094.861 E(ANGL)=1587.973 | | E(DIHE)=2904.180 E(IMPR)=316.261 E(VDW )=966.603 E(ELEC)=-22724.732 | | E(HARM)=0.000 E(CDIH)=13.797 E(NCS )=0.000 E(NOE )=92.113 | | 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)=-8710.879 E(kin)=5937.549 temperature=326.387 | | Etotal =-14648.428 grad(E)=27.849 E(BOND)=2065.226 E(ANGL)=1608.275 | | E(DIHE)=2900.678 E(IMPR)=309.035 E(VDW )=914.132 E(ELEC)=-22547.840 | | E(HARM)=0.000 E(CDIH)=13.522 E(NCS )=0.000 E(NOE )=88.544 | | 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 50 steps ----------------------- | E(kin)+E(total)=61.679 E(kin)=36.172 temperature=1.988 | | Etotal =64.733 grad(E)=0.211 E(BOND)=46.823 E(ANGL)=23.807 | | E(DIHE)=7.066 E(IMPR)=11.013 E(VDW )=39.659 E(ELEC)=99.491 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=5.080 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8578.938 E(kin)=5951.047 temperature=327.129 | | Etotal =-14529.986 grad(E)=28.009 E(BOND)=2077.030 E(ANGL)=1624.301 | | E(DIHE)=2900.938 E(IMPR)=316.536 E(VDW )=840.986 E(ELEC)=-22394.893 | | E(HARM)=0.000 E(CDIH)=13.637 E(NCS )=0.000 E(NOE )=91.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.495 E(kin)=44.455 temperature=2.444 | | Etotal =154.121 grad(E)=0.291 E(BOND)=49.920 E(ANGL)=34.249 | | E(DIHE)=9.193 E(IMPR)=17.981 E(VDW )=82.447 E(ELEC)=175.415 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=5.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8830.895 E(kin)=5926.677 temperature=325.789 | | Etotal =-14757.572 grad(E)=27.650 E(BOND)=2131.882 E(ANGL)=1575.642 | | E(DIHE)=2902.167 E(IMPR)=284.514 E(VDW )=968.994 E(ELEC)=-22724.922 | | E(HARM)=0.000 E(CDIH)=9.261 E(NCS )=0.000 E(NOE )=94.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8845.091 E(kin)=5916.332 temperature=325.221 | | Etotal =-14761.423 grad(E)=27.676 E(BOND)=2051.349 E(ANGL)=1599.549 | | E(DIHE)=2900.171 E(IMPR)=294.358 E(VDW )=957.853 E(ELEC)=-22671.049 | | E(HARM)=0.000 E(CDIH)=14.696 E(NCS )=0.000 E(NOE )=91.651 | | 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)=34.430 E(kin)=36.205 temperature=1.990 | | Etotal =45.146 grad(E)=0.195 E(BOND)=41.821 E(ANGL)=30.027 | | E(DIHE)=6.699 E(IMPR)=14.021 E(VDW )=8.933 E(ELEC)=44.804 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=4.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8667.656 E(kin)=5939.475 temperature=326.493 | | Etotal =-14607.131 grad(E)=27.898 E(BOND)=2068.470 E(ANGL)=1616.051 | | E(DIHE)=2900.682 E(IMPR)=309.143 E(VDW )=879.941 E(ELEC)=-22486.945 | | E(HARM)=0.000 E(CDIH)=13.990 E(NCS )=0.000 E(NOE )=91.537 | | 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)=189.666 E(kin)=44.969 temperature=2.472 | | Etotal =168.576 grad(E)=0.306 E(BOND)=48.897 E(ANGL)=34.909 | | E(DIHE)=8.451 E(IMPR)=19.758 E(VDW )=87.140 E(ELEC)=195.269 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=5.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8877.793 E(kin)=5879.542 temperature=323.198 | | Etotal =-14757.335 grad(E)=27.801 E(BOND)=2082.213 E(ANGL)=1653.013 | | E(DIHE)=2889.207 E(IMPR)=303.404 E(VDW )=995.702 E(ELEC)=-22770.108 | | E(HARM)=0.000 E(CDIH)=9.392 E(NCS )=0.000 E(NOE )=79.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8849.646 E(kin)=5917.445 temperature=325.282 | | Etotal =-14767.091 grad(E)=27.677 E(BOND)=2060.786 E(ANGL)=1596.411 | | E(DIHE)=2901.111 E(IMPR)=296.027 E(VDW )=999.657 E(ELEC)=-22721.006 | | E(HARM)=0.000 E(CDIH)=12.362 E(NCS )=0.000 E(NOE )=87.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.178 E(kin)=29.837 temperature=1.640 | | Etotal =33.739 grad(E)=0.209 E(BOND)=41.318 E(ANGL)=29.531 | | E(DIHE)=4.813 E(IMPR)=8.112 E(VDW )=27.239 E(ELEC)=31.649 | | E(HARM)=0.000 E(CDIH)=2.179 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8713.154 E(kin)=5933.968 temperature=326.190 | | Etotal =-14647.121 grad(E)=27.843 E(BOND)=2066.549 E(ANGL)=1611.141 | | E(DIHE)=2900.789 E(IMPR)=305.864 E(VDW )=909.870 E(ELEC)=-22545.460 | | E(HARM)=0.000 E(CDIH)=13.583 E(NCS )=0.000 E(NOE )=90.543 | | 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 200 steps ----------------------- | E(kin)+E(total)=182.360 E(kin)=42.781 temperature=2.352 | | Etotal =162.467 grad(E)=0.301 E(BOND)=47.234 E(ANGL)=34.704 | | E(DIHE)=7.707 E(IMPR)=18.479 E(VDW )=92.562 E(ELEC)=197.788 | | E(HARM)=0.000 E(CDIH)=3.067 E(NCS )=0.000 E(NOE )=5.796 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/ps] : -0.03919 0.01375 0.01036 ang. mom. [amu A/ps] : -44209.31496 -64162.49751 36031.51533 kin. ener. [Kcal/mol] : 0.66811 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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)=-9199.829 E(kin)=5424.070 temperature=298.161 | | Etotal =-14623.900 grad(E)=27.886 E(BOND)=2048.732 E(ANGL)=1701.006 | | E(DIHE)=2889.207 E(IMPR)=422.326 E(VDW )=995.702 E(ELEC)=-22770.108 | | E(HARM)=0.000 E(CDIH)=9.392 E(NCS )=0.000 E(NOE )=79.843 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9782.347 E(kin)=5438.626 temperature=298.961 | | Etotal =-15220.973 grad(E)=26.843 E(BOND)=1995.615 E(ANGL)=1478.119 | | E(DIHE)=2904.313 E(IMPR)=286.288 E(VDW )=994.927 E(ELEC)=-22982.074 | | E(HARM)=0.000 E(CDIH)=10.669 E(NCS )=0.000 E(NOE )=91.169 | | 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)=-9549.013 E(kin)=5528.317 temperature=303.892 | | Etotal =-15077.331 grad(E)=27.097 E(BOND)=1971.017 E(ANGL)=1540.636 | | E(DIHE)=2894.525 E(IMPR)=310.186 E(VDW )=1024.164 E(ELEC)=-22921.240 | | E(HARM)=0.000 E(CDIH)=14.438 E(NCS )=0.000 E(NOE )=88.944 | | 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 50 steps ----------------------- | E(kin)+E(total)=184.649 E(kin)=47.403 temperature=2.606 | | Etotal =160.609 grad(E)=0.251 E(BOND)=50.197 E(ANGL)=38.866 | | E(DIHE)=7.848 E(IMPR)=30.368 E(VDW )=32.379 E(ELEC)=115.844 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=4.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9954.362 E(kin)=5478.138 temperature=301.133 | | Etotal =-15432.500 grad(E)=26.479 E(BOND)=1961.982 E(ANGL)=1442.238 | | E(DIHE)=2890.560 E(IMPR)=288.077 E(VDW )=1023.536 E(ELEC)=-23134.467 | | E(HARM)=0.000 E(CDIH)=11.000 E(NCS )=0.000 E(NOE )=84.574 | | 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)=-9870.395 E(kin)=5478.884 temperature=301.174 | | Etotal =-15349.279 grad(E)=26.727 E(BOND)=1940.190 E(ANGL)=1502.145 | | E(DIHE)=2896.539 E(IMPR)=283.239 E(VDW )=1028.669 E(ELEC)=-23102.221 | | E(HARM)=0.000 E(CDIH)=13.404 E(NCS )=0.000 E(NOE )=88.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.107 E(kin)=33.178 temperature=1.824 | | Etotal =75.835 grad(E)=0.178 E(BOND)=55.232 E(ANGL)=33.173 | | E(DIHE)=6.032 E(IMPR)=10.629 E(VDW )=24.944 E(ELEC)=88.016 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=3.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9709.704 E(kin)=5503.601 temperature=302.533 | | Etotal =-15213.305 grad(E)=26.912 E(BOND)=1955.604 E(ANGL)=1521.390 | | E(DIHE)=2895.532 E(IMPR)=296.712 E(VDW )=1026.417 E(ELEC)=-23011.731 | | E(HARM)=0.000 E(CDIH)=13.921 E(NCS )=0.000 E(NOE )=88.851 | | 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)=213.234 E(kin)=47.800 temperature=2.628 | | Etotal =185.100 grad(E)=0.285 E(BOND)=54.980 E(ANGL)=40.938 | | E(DIHE)=7.071 E(IMPR)=26.441 E(VDW )=28.990 E(ELEC)=137.011 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=4.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9916.744 E(kin)=5484.098 temperature=301.461 | | Etotal =-15400.842 grad(E)=26.973 E(BOND)=1941.173 E(ANGL)=1474.952 | | E(DIHE)=2914.137 E(IMPR)=261.509 E(VDW )=1069.541 E(ELEC)=-23160.968 | | E(HARM)=0.000 E(CDIH)=9.901 E(NCS )=0.000 E(NOE )=88.914 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9921.954 E(kin)=5454.846 temperature=299.853 | | Etotal =-15376.800 grad(E)=26.657 E(BOND)=1940.726 E(ANGL)=1470.799 | | E(DIHE)=2892.326 E(IMPR)=281.836 E(VDW )=1040.706 E(ELEC)=-23105.217 | | E(HARM)=0.000 E(CDIH)=13.225 E(NCS )=0.000 E(NOE )=88.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.390 E(kin)=38.455 temperature=2.114 | | Etotal =40.774 grad(E)=0.282 E(BOND)=54.602 E(ANGL)=29.728 | | E(DIHE)=9.345 E(IMPR)=10.854 E(VDW )=11.731 E(ELEC)=56.352 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=3.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9780.454 E(kin)=5487.349 temperature=301.640 | | Etotal =-15267.803 grad(E)=26.827 E(BOND)=1950.645 E(ANGL)=1504.527 | | E(DIHE)=2894.463 E(IMPR)=291.754 E(VDW )=1031.180 E(ELEC)=-23042.893 | | E(HARM)=0.000 E(CDIH)=13.689 E(NCS )=0.000 E(NOE )=88.833 | | 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 150 steps ----------------------- | E(kin)+E(total)=201.152 E(kin)=50.442 temperature=2.773 | | Etotal =171.277 grad(E)=0.309 E(BOND)=55.301 E(ANGL)=44.504 | | E(DIHE)=8.045 E(IMPR)=23.549 E(VDW )=25.525 E(ELEC)=124.560 | | E(HARM)=0.000 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=3.895 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 753087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10056.288 E(kin)=5455.813 temperature=299.906 | | Etotal =-15512.101 grad(E)=26.801 E(BOND)=1927.163 E(ANGL)=1444.185 | | E(DIHE)=2889.013 E(IMPR)=284.110 E(VDW )=994.354 E(ELEC)=-23157.803 | | E(HARM)=0.000 E(CDIH)=14.317 E(NCS )=0.000 E(NOE )=92.560 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10020.356 E(kin)=5474.165 temperature=300.915 | | Etotal =-15494.521 grad(E)=26.517 E(BOND)=1917.771 E(ANGL)=1457.386 | | E(DIHE)=2894.285 E(IMPR)=280.348 E(VDW )=1073.275 E(ELEC)=-23216.283 | | E(HARM)=0.000 E(CDIH)=13.413 E(NCS )=0.000 E(NOE )=85.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.010 E(kin)=29.251 temperature=1.608 | | Etotal =33.134 grad(E)=0.230 E(BOND)=48.847 E(ANGL)=29.242 | | E(DIHE)=8.689 E(IMPR)=7.663 E(VDW )=35.452 E(ELEC)=51.877 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=6.015 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9840.429 E(kin)=5484.053 temperature=301.458 | | Etotal =-15324.482 grad(E)=26.749 E(BOND)=1942.426 E(ANGL)=1492.742 | | E(DIHE)=2894.419 E(IMPR)=288.902 E(VDW )=1041.704 E(ELEC)=-23086.240 | | E(HARM)=0.000 E(CDIH)=13.620 E(NCS )=0.000 E(NOE )=87.946 | | 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)=203.536 E(kin)=46.420 temperature=2.552 | | Etotal =178.645 grad(E)=0.320 E(BOND)=55.612 E(ANGL)=45.999 | | E(DIHE)=8.211 E(IMPR)=21.330 E(VDW )=33.691 E(ELEC)=133.964 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=4.773 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/ps] : 0.02067 0.01361 0.00359 ang. mom. [amu A/ps] :-189281.10971 -90246.79881 184253.58661 kin. ener. [Kcal/mol] : 0.22812 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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)=-10530.181 E(kin)=4878.405 temperature=268.166 | | Etotal =-15408.586 grad(E)=27.003 E(BOND)=1896.765 E(ANGL)=1486.805 | | E(DIHE)=2889.013 E(IMPR)=375.404 E(VDW )=994.354 E(ELEC)=-23157.803 | | E(HARM)=0.000 E(CDIH)=14.317 E(NCS )=0.000 E(NOE )=92.560 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10925.900 E(kin)=5042.605 temperature=277.192 | | Etotal =-15968.504 grad(E)=26.041 E(BOND)=1881.707 E(ANGL)=1353.669 | | E(DIHE)=2904.083 E(IMPR)=271.561 E(VDW )=1102.688 E(ELEC)=-23584.358 | | E(HARM)=0.000 E(CDIH)=9.996 E(NCS )=0.000 E(NOE )=92.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10735.831 E(kin)=5054.473 temperature=277.844 | | Etotal =-15790.304 grad(E)=26.179 E(BOND)=1868.759 E(ANGL)=1400.786 | | E(DIHE)=2892.892 E(IMPR)=292.111 E(VDW )=1005.948 E(ELEC)=-23354.197 | | E(HARM)=0.000 E(CDIH)=12.352 E(NCS )=0.000 E(NOE )=91.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.698 E(kin)=36.714 temperature=2.018 | | Etotal =138.089 grad(E)=0.299 E(BOND)=25.920 E(ANGL)=30.180 | | E(DIHE)=7.381 E(IMPR)=21.400 E(VDW )=30.803 E(ELEC)=115.093 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=5.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11107.190 E(kin)=5054.249 temperature=277.832 | | Etotal =-16161.439 grad(E)=25.435 E(BOND)=1824.938 E(ANGL)=1354.779 | | E(DIHE)=2902.667 E(IMPR)=264.459 E(VDW )=1181.044 E(ELEC)=-23775.358 | | E(HARM)=0.000 E(CDIH)=9.750 E(NCS )=0.000 E(NOE )=76.282 | | 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)=-11041.162 E(kin)=5024.491 temperature=276.196 | | Etotal =-16065.653 grad(E)=25.787 E(BOND)=1859.446 E(ANGL)=1359.041 | | E(DIHE)=2897.066 E(IMPR)=278.194 E(VDW )=1185.528 E(ELEC)=-23739.878 | | E(HARM)=0.000 E(CDIH)=10.171 E(NCS )=0.000 E(NOE )=84.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.817 E(kin)=29.887 temperature=1.643 | | Etotal =61.301 grad(E)=0.235 E(BOND)=20.863 E(ANGL)=21.423 | | E(DIHE)=7.094 E(IMPR)=14.780 E(VDW )=20.876 E(ELEC)=47.501 | | E(HARM)=0.000 E(CDIH)=1.962 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10888.496 E(kin)=5039.482 temperature=277.020 | | Etotal =-15927.978 grad(E)=25.983 E(BOND)=1864.102 E(ANGL)=1379.914 | | E(DIHE)=2894.979 E(IMPR)=285.153 E(VDW )=1095.738 E(ELEC)=-23547.037 | | E(HARM)=0.000 E(CDIH)=11.262 E(NCS )=0.000 E(NOE )=87.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.853 E(kin)=36.679 temperature=2.016 | | Etotal =174.263 grad(E)=0.333 E(BOND)=23.984 E(ANGL)=33.475 | | E(DIHE)=7.533 E(IMPR)=19.663 E(VDW )=93.566 E(ELEC)=211.988 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=6.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11070.006 E(kin)=5030.928 temperature=276.550 | | Etotal =-16100.934 grad(E)=25.715 E(BOND)=1849.075 E(ANGL)=1360.699 | | E(DIHE)=2907.635 E(IMPR)=281.352 E(VDW )=1162.041 E(ELEC)=-23762.486 | | E(HARM)=0.000 E(CDIH)=14.632 E(NCS )=0.000 E(NOE )=86.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11095.970 E(kin)=4998.076 temperature=274.744 | | Etotal =-16094.047 grad(E)=25.733 E(BOND)=1846.242 E(ANGL)=1361.147 | | E(DIHE)=2901.659 E(IMPR)=276.470 E(VDW )=1170.773 E(ELEC)=-23752.518 | | E(HARM)=0.000 E(CDIH)=12.036 E(NCS )=0.000 E(NOE )=90.145 | | 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)=25.207 E(kin)=23.611 temperature=1.298 | | Etotal =32.909 grad(E)=0.126 E(BOND)=22.918 E(ANGL)=16.519 | | E(DIHE)=3.942 E(IMPR)=10.156 E(VDW )=16.778 E(ELEC)=26.043 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=6.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10957.654 E(kin)=5025.680 temperature=276.262 | | Etotal =-15983.334 grad(E)=25.900 E(BOND)=1858.149 E(ANGL)=1373.658 | | E(DIHE)=2897.206 E(IMPR)=282.258 E(VDW )=1120.750 E(ELEC)=-23615.531 | | E(HARM)=0.000 E(CDIH)=11.520 E(NCS )=0.000 E(NOE )=88.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.806 E(kin)=38.258 temperature=2.103 | | Etotal =163.507 grad(E)=0.305 E(BOND)=25.089 E(ANGL)=30.270 | | E(DIHE)=7.275 E(IMPR)=17.575 E(VDW )=84.743 E(ELEC)=198.917 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=6.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11188.939 E(kin)=5032.438 temperature=276.633 | | Etotal =-16221.377 grad(E)=25.368 E(BOND)=1816.357 E(ANGL)=1369.263 | | E(DIHE)=2896.890 E(IMPR)=292.083 E(VDW )=1140.157 E(ELEC)=-23841.819 | | E(HARM)=0.000 E(CDIH)=12.270 E(NCS )=0.000 E(NOE )=93.422 | | 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)=-11171.627 E(kin)=5016.845 temperature=275.776 | | Etotal =-16188.473 grad(E)=25.648 E(BOND)=1838.554 E(ANGL)=1368.438 | | E(DIHE)=2900.915 E(IMPR)=267.869 E(VDW )=1177.571 E(ELEC)=-23840.834 | | E(HARM)=0.000 E(CDIH)=13.756 E(NCS )=0.000 E(NOE )=85.258 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.454 E(kin)=28.408 temperature=1.562 | | Etotal =34.955 grad(E)=0.124 E(BOND)=20.718 E(ANGL)=21.766 | | E(DIHE)=5.304 E(IMPR)=11.964 E(VDW )=20.452 E(ELEC)=41.106 | | E(HARM)=0.000 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=4.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11011.148 E(kin)=5023.471 temperature=276.140 | | Etotal =-16034.619 grad(E)=25.837 E(BOND)=1853.250 E(ANGL)=1372.353 | | E(DIHE)=2898.133 E(IMPR)=278.661 E(VDW )=1134.955 E(ELEC)=-23671.857 | | E(HARM)=0.000 E(CDIH)=12.079 E(NCS )=0.000 E(NOE )=87.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.859 E(kin)=36.251 temperature=1.993 | | Etotal =168.068 grad(E)=0.292 E(BOND)=25.522 E(ANGL)=28.474 | | E(DIHE)=7.022 E(IMPR)=17.501 E(VDW )=78.077 E(ELEC)=199.038 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=6.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/ps] : 0.01404 0.00997 0.00028 ang. mom. [amu A/ps] : -1420.17917 139122.99772-271278.64384 kin. ener. [Kcal/mol] : 0.10815 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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)=-11463.234 E(kin)=4647.761 temperature=255.487 | | Etotal =-16110.995 grad(E)=25.713 E(BOND)=1789.595 E(ANGL)=1412.377 | | E(DIHE)=2896.890 E(IMPR)=386.112 E(VDW )=1140.157 E(ELEC)=-23841.819 | | E(HARM)=0.000 E(CDIH)=12.270 E(NCS )=0.000 E(NOE )=93.422 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 763196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12021.921 E(kin)=4515.271 temperature=248.204 | | Etotal =-16537.192 grad(E)=25.312 E(BOND)=1793.903 E(ANGL)=1293.345 | | E(DIHE)=2894.839 E(IMPR)=259.603 E(VDW )=1162.275 E(ELEC)=-24044.863 | | E(HARM)=0.000 E(CDIH)=11.724 E(NCS )=0.000 E(NOE )=91.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11837.802 E(kin)=4614.157 temperature=253.640 | | Etotal =-16451.960 grad(E)=25.196 E(BOND)=1796.196 E(ANGL)=1309.584 | | E(DIHE)=2904.012 E(IMPR)=269.076 E(VDW )=1172.420 E(ELEC)=-24004.920 | | E(HARM)=0.000 E(CDIH)=13.955 E(NCS )=0.000 E(NOE )=87.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=177.766 E(kin)=52.623 temperature=2.893 | | Etotal =144.213 grad(E)=0.372 E(BOND)=34.547 E(ANGL)=44.227 | | E(DIHE)=5.709 E(IMPR)=25.770 E(VDW )=20.273 E(ELEC)=76.916 | | E(HARM)=0.000 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=4.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12213.933 E(kin)=4536.629 temperature=249.379 | | Etotal =-16750.562 grad(E)=24.749 E(BOND)=1773.698 E(ANGL)=1242.199 | | E(DIHE)=2868.557 E(IMPR)=254.046 E(VDW )=1156.567 E(ELEC)=-24145.487 | | E(HARM)=0.000 E(CDIH)=14.794 E(NCS )=0.000 E(NOE )=85.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12131.093 E(kin)=4571.667 temperature=251.305 | | Etotal =-16702.760 grad(E)=24.811 E(BOND)=1758.527 E(ANGL)=1246.960 | | E(DIHE)=2887.637 E(IMPR)=256.524 E(VDW )=1108.432 E(ELEC)=-24064.814 | | E(HARM)=0.000 E(CDIH)=11.478 E(NCS )=0.000 E(NOE )=92.496 | | 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 50 steps ----------------------- | E(kin)+E(total)=56.578 E(kin)=25.948 temperature=1.426 | | Etotal =54.316 grad(E)=0.200 E(BOND)=32.286 E(ANGL)=17.990 | | E(DIHE)=6.554 E(IMPR)=8.877 E(VDW )=27.649 E(ELEC)=32.672 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=6.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11984.448 E(kin)=4592.912 temperature=252.472 | | Etotal =-16577.360 grad(E)=25.003 E(BOND)=1777.361 E(ANGL)=1278.272 | | E(DIHE)=2895.824 E(IMPR)=262.800 E(VDW )=1140.426 E(ELEC)=-24034.867 | | E(HARM)=0.000 E(CDIH)=12.717 E(NCS )=0.000 E(NOE )=90.106 | | 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 100 steps ----------------------- | E(kin)+E(total)=197.246 E(kin)=46.611 temperature=2.562 | | Etotal =166.130 grad(E)=0.355 E(BOND)=38.375 E(ANGL)=46.046 | | E(DIHE)=10.238 E(IMPR)=20.269 E(VDW )=40.142 E(ELEC)=66.246 | | E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=6.197 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 762057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12287.113 E(kin)=4507.029 temperature=247.751 | | Etotal =-16794.142 grad(E)=24.791 E(BOND)=1823.255 E(ANGL)=1225.841 | | E(DIHE)=2898.462 E(IMPR)=260.951 E(VDW )=1238.214 E(ELEC)=-24335.634 | | E(HARM)=0.000 E(CDIH)=11.179 E(NCS )=0.000 E(NOE )=83.591 | | 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)=-12244.060 E(kin)=4555.636 temperature=250.423 | | Etotal =-16799.696 grad(E)=24.688 E(BOND)=1756.226 E(ANGL)=1250.759 | | E(DIHE)=2889.809 E(IMPR)=258.457 E(VDW )=1205.767 E(ELEC)=-24256.720 | | E(HARM)=0.000 E(CDIH)=11.885 E(NCS )=0.000 E(NOE )=84.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.878 E(kin)=23.545 temperature=1.294 | | Etotal =33.775 grad(E)=0.141 E(BOND)=32.079 E(ANGL)=16.629 | | E(DIHE)=7.908 E(IMPR)=6.699 E(VDW )=47.177 E(ELEC)=79.369 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=2.353 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12070.985 E(kin)=4580.487 temperature=251.789 | | Etotal =-16651.472 grad(E)=24.898 E(BOND)=1770.316 E(ANGL)=1269.101 | | E(DIHE)=2893.819 E(IMPR)=261.352 E(VDW )=1162.206 E(ELEC)=-24108.818 | | E(HARM)=0.000 E(CDIH)=12.439 E(NCS )=0.000 E(NOE )=88.111 | | 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)=202.825 E(kin)=44.068 temperature=2.422 | | Etotal =172.525 grad(E)=0.336 E(BOND)=37.737 E(ANGL)=40.913 | | E(DIHE)=9.938 E(IMPR)=17.119 E(VDW )=52.583 E(ELEC)=126.345 | | E(HARM)=0.000 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=5.950 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 763025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12206.126 E(kin)=4539.973 temperature=249.562 | | Etotal =-16746.099 grad(E)=24.889 E(BOND)=1801.514 E(ANGL)=1278.663 | | E(DIHE)=2880.340 E(IMPR)=264.083 E(VDW )=1196.926 E(ELEC)=-24275.725 | | E(HARM)=0.000 E(CDIH)=18.050 E(NCS )=0.000 E(NOE )=90.050 | | 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)=-12247.258 E(kin)=4539.615 temperature=249.543 | | Etotal =-16786.872 grad(E)=24.681 E(BOND)=1763.654 E(ANGL)=1254.054 | | E(DIHE)=2895.067 E(IMPR)=255.990 E(VDW )=1240.903 E(ELEC)=-24298.411 | | E(HARM)=0.000 E(CDIH)=14.229 E(NCS )=0.000 E(NOE )=87.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.412 E(kin)=29.981 temperature=1.648 | | Etotal =41.167 grad(E)=0.166 E(BOND)=23.658 E(ANGL)=22.525 | | E(DIHE)=8.490 E(IMPR)=10.580 E(VDW )=16.975 E(ELEC)=22.759 | | E(HARM)=0.000 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=5.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12115.053 E(kin)=4570.269 temperature=251.228 | | Etotal =-16685.322 grad(E)=24.844 E(BOND)=1768.651 E(ANGL)=1265.339 | | E(DIHE)=2894.131 E(IMPR)=260.012 E(VDW )=1181.881 E(ELEC)=-24156.216 | | E(HARM)=0.000 E(CDIH)=12.887 E(NCS )=0.000 E(NOE )=87.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.082 E(kin)=44.659 temperature=2.455 | | Etotal =161.817 grad(E)=0.317 E(BOND)=34.875 E(ANGL)=37.745 | | E(DIHE)=9.612 E(IMPR)=15.911 E(VDW )=57.506 E(ELEC)=137.265 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=5.796 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/ps] : 0.00618 0.00778 -0.02399 ang. mom. [amu A/ps] : 89952.10234 212262.67460 -83546.46258 kin. ener. [Kcal/mol] : 0.24597 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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)=-12512.684 E(kin)=4132.452 temperature=227.161 | | Etotal =-16645.136 grad(E)=25.445 E(BOND)=1775.176 E(ANGL)=1317.700 | | E(DIHE)=2880.340 E(IMPR)=352.347 E(VDW )=1196.926 E(ELEC)=-24275.725 | | E(HARM)=0.000 E(CDIH)=18.050 E(NCS )=0.000 E(NOE )=90.050 | | 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 765025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13056.100 E(kin)=4112.526 temperature=226.066 | | Etotal =-17168.626 grad(E)=24.022 E(BOND)=1719.729 E(ANGL)=1133.512 | | E(DIHE)=2889.367 E(IMPR)=243.845 E(VDW )=1272.710 E(ELEC)=-24542.543 | | E(HARM)=0.000 E(CDIH)=14.360 E(NCS )=0.000 E(NOE )=100.394 | | 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)=-12872.308 E(kin)=4158.799 temperature=228.609 | | Etotal =-17031.107 grad(E)=24.173 E(BOND)=1689.660 E(ANGL)=1197.169 | | E(DIHE)=2895.677 E(IMPR)=251.264 E(VDW )=1226.141 E(ELEC)=-24394.719 | | E(HARM)=0.000 E(CDIH)=14.574 E(NCS )=0.000 E(NOE )=89.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.998 E(kin)=47.761 temperature=2.625 | | Etotal =113.915 grad(E)=0.301 E(BOND)=27.530 E(ANGL)=33.378 | | E(DIHE)=5.705 E(IMPR)=13.678 E(VDW )=32.609 E(ELEC)=95.732 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=4.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13240.175 E(kin)=4079.364 temperature=224.243 | | Etotal =-17319.539 grad(E)=23.656 E(BOND)=1706.444 E(ANGL)=1124.463 | | E(DIHE)=2872.984 E(IMPR)=261.329 E(VDW )=1394.152 E(ELEC)=-24775.409 | | E(HARM)=0.000 E(CDIH)=12.318 E(NCS )=0.000 E(NOE )=84.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13163.347 E(kin)=4114.111 temperature=226.153 | | Etotal =-17277.458 grad(E)=23.722 E(BOND)=1666.557 E(ANGL)=1160.927 | | E(DIHE)=2879.674 E(IMPR)=246.092 E(VDW )=1319.017 E(ELEC)=-24649.691 | | E(HARM)=0.000 E(CDIH)=10.602 E(NCS )=0.000 E(NOE )=89.362 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.638 E(kin)=23.485 temperature=1.291 | | Etotal =53.129 grad(E)=0.146 E(BOND)=28.712 E(ANGL)=17.977 | | E(DIHE)=7.956 E(IMPR)=8.140 E(VDW )=39.039 E(ELEC)=79.708 | | E(HARM)=0.000 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=5.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13017.828 E(kin)=4136.455 temperature=227.381 | | Etotal =-17154.283 grad(E)=23.947 E(BOND)=1678.109 E(ANGL)=1179.048 | | E(DIHE)=2887.676 E(IMPR)=248.678 E(VDW )=1272.579 E(ELEC)=-24522.205 | | E(HARM)=0.000 E(CDIH)=12.588 E(NCS )=0.000 E(NOE )=89.245 | | 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 100 steps ----------------------- | E(kin)+E(total)=183.763 E(kin)=43.767 temperature=2.406 | | Etotal =151.894 grad(E)=0.327 E(BOND)=30.407 E(ANGL)=32.357 | | E(DIHE)=10.581 E(IMPR)=11.548 E(VDW )=58.739 E(ELEC)=154.957 | | E(HARM)=0.000 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=5.261 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 769746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13330.508 E(kin)=4075.864 temperature=224.050 | | Etotal =-17406.372 grad(E)=23.636 E(BOND)=1694.150 E(ANGL)=1128.327 | | E(DIHE)=2891.875 E(IMPR)=230.559 E(VDW )=1334.500 E(ELEC)=-24789.352 | | E(HARM)=0.000 E(CDIH)=15.189 E(NCS )=0.000 E(NOE )=88.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13303.063 E(kin)=4104.494 temperature=225.624 | | Etotal =-17407.557 grad(E)=23.499 E(BOND)=1650.518 E(ANGL)=1135.246 | | E(DIHE)=2884.892 E(IMPR)=234.227 E(VDW )=1346.051 E(ELEC)=-24758.830 | | E(HARM)=0.000 E(CDIH)=10.994 E(NCS )=0.000 E(NOE )=89.346 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.489 E(kin)=21.541 temperature=1.184 | | Etotal =25.303 grad(E)=0.106 E(BOND)=23.950 E(ANGL)=13.805 | | E(DIHE)=4.570 E(IMPR)=8.875 E(VDW )=16.431 E(ELEC)=19.517 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=2.576 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13112.906 E(kin)=4125.801 temperature=226.795 | | Etotal =-17238.707 grad(E)=23.798 E(BOND)=1668.912 E(ANGL)=1164.447 | | E(DIHE)=2886.748 E(IMPR)=243.861 E(VDW )=1297.070 E(ELEC)=-24601.080 | | E(HARM)=0.000 E(CDIH)=12.057 E(NCS )=0.000 E(NOE )=89.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=202.099 E(kin)=40.727 temperature=2.239 | | Etotal =172.771 grad(E)=0.346 E(BOND)=31.253 E(ANGL)=34.465 | | E(DIHE)=9.128 E(IMPR)=12.711 E(VDW )=59.914 E(ELEC)=169.048 | | E(HARM)=0.000 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=4.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13357.880 E(kin)=4096.759 temperature=225.199 | | Etotal =-17454.639 grad(E)=23.367 E(BOND)=1673.192 E(ANGL)=1173.037 | | E(DIHE)=2895.385 E(IMPR)=248.543 E(VDW )=1357.308 E(ELEC)=-24895.292 | | E(HARM)=0.000 E(CDIH)=11.875 E(NCS )=0.000 E(NOE )=81.313 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13362.286 E(kin)=4096.757 temperature=225.199 | | Etotal =-17459.043 grad(E)=23.388 E(BOND)=1637.175 E(ANGL)=1139.421 | | E(DIHE)=2896.740 E(IMPR)=236.675 E(VDW )=1327.617 E(ELEC)=-24795.486 | | E(HARM)=0.000 E(CDIH)=11.772 E(NCS )=0.000 E(NOE )=87.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.748 E(kin)=29.759 temperature=1.636 | | Etotal =28.821 grad(E)=0.185 E(BOND)=29.202 E(ANGL)=26.357 | | E(DIHE)=5.929 E(IMPR)=6.324 E(VDW )=19.935 E(ELEC)=43.517 | | E(HARM)=0.000 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=3.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13175.251 E(kin)=4118.540 temperature=226.396 | | Etotal =-17293.791 grad(E)=23.695 E(BOND)=1660.978 E(ANGL)=1158.191 | | E(DIHE)=2889.246 E(IMPR)=242.065 E(VDW )=1304.706 E(ELEC)=-24649.681 | | E(HARM)=0.000 E(CDIH)=11.986 E(NCS )=0.000 E(NOE )=88.719 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=205.787 E(kin)=40.294 temperature=2.215 | | Etotal =178.038 grad(E)=0.360 E(BOND)=33.684 E(ANGL)=34.380 | | E(DIHE)=9.487 E(IMPR)=11.868 E(VDW )=54.467 E(ELEC)=170.273 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=4.334 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/ps] : -0.00377 -0.00429 -0.02480 ang. mom. [amu A/ps] : 216859.96875 -49171.21607 66564.86683 kin. ener. [Kcal/mol] : 0.23627 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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)=-13854.399 E(kin)=3566.283 temperature=196.039 | | Etotal =-17420.682 grad(E)=23.479 E(BOND)=1648.979 E(ANGL)=1212.563 | | E(DIHE)=2895.385 E(IMPR)=267.188 E(VDW )=1357.308 E(ELEC)=-24895.292 | | E(HARM)=0.000 E(CDIH)=11.875 E(NCS )=0.000 E(NOE )=81.313 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 774356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14313.051 E(kin)=3636.009 temperature=199.871 | | Etotal =-17949.060 grad(E)=22.793 E(BOND)=1615.975 E(ANGL)=1024.676 | | E(DIHE)=2899.254 E(IMPR)=233.352 E(VDW )=1410.868 E(ELEC)=-25228.256 | | E(HARM)=0.000 E(CDIH)=13.564 E(NCS )=0.000 E(NOE )=81.507 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14099.153 E(kin)=3696.229 temperature=203.182 | | Etotal =-17795.382 grad(E)=22.736 E(BOND)=1583.324 E(ANGL)=1066.015 | | E(DIHE)=2903.363 E(IMPR)=228.740 E(VDW )=1360.444 E(ELEC)=-25040.445 | | E(HARM)=0.000 E(CDIH)=12.265 E(NCS )=0.000 E(NOE )=90.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.325 E(kin)=31.239 temperature=1.717 | | Etotal =148.977 grad(E)=0.335 E(BOND)=31.569 E(ANGL)=44.913 | | E(DIHE)=5.869 E(IMPR)=10.965 E(VDW )=26.350 E(ELEC)=96.803 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=10.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14430.369 E(kin)=3622.768 temperature=199.144 | | Etotal =-18053.137 grad(E)=22.466 E(BOND)=1589.688 E(ANGL)=1001.476 | | E(DIHE)=2900.517 E(IMPR)=215.801 E(VDW )=1452.297 E(ELEC)=-25320.175 | | E(HARM)=0.000 E(CDIH)=9.826 E(NCS )=0.000 E(NOE )=97.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14370.808 E(kin)=3651.895 temperature=200.745 | | Etotal =-18022.703 grad(E)=22.341 E(BOND)=1564.105 E(ANGL)=1020.324 | | E(DIHE)=2898.879 E(IMPR)=217.976 E(VDW )=1436.321 E(ELEC)=-25261.608 | | E(HARM)=0.000 E(CDIH)=12.464 E(NCS )=0.000 E(NOE )=88.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.765 E(kin)=21.662 temperature=1.191 | | Etotal =37.800 grad(E)=0.173 E(BOND)=27.997 E(ANGL)=19.882 | | E(DIHE)=5.583 E(IMPR)=8.522 E(VDW )=15.423 E(ELEC)=51.195 | | E(HARM)=0.000 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=4.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14234.980 E(kin)=3674.062 temperature=201.963 | | Etotal =-17909.042 grad(E)=22.538 E(BOND)=1573.714 E(ANGL)=1043.169 | | E(DIHE)=2901.121 E(IMPR)=223.358 E(VDW )=1398.383 E(ELEC)=-25151.027 | | E(HARM)=0.000 E(CDIH)=12.365 E(NCS )=0.000 E(NOE )=89.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.026 E(kin)=34.841 temperature=1.915 | | Etotal =157.259 grad(E)=0.331 E(BOND)=31.346 E(ANGL)=41.571 | | E(DIHE)=6.151 E(IMPR)=11.198 E(VDW )=43.651 E(ELEC)=134.997 | | E(HARM)=0.000 E(CDIH)=1.721 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 774974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14500.846 E(kin)=3646.801 temperature=200.465 | | Etotal =-18147.647 grad(E)=21.973 E(BOND)=1563.823 E(ANGL)=1022.933 | | E(DIHE)=2876.983 E(IMPR)=217.317 E(VDW )=1503.027 E(ELEC)=-25434.388 | | E(HARM)=0.000 E(CDIH)=10.832 E(NCS )=0.000 E(NOE )=91.826 | | 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)=-14475.864 E(kin)=3646.626 temperature=200.455 | | Etotal =-18122.490 grad(E)=22.155 E(BOND)=1554.029 E(ANGL)=1014.017 | | E(DIHE)=2886.610 E(IMPR)=217.773 E(VDW )=1469.091 E(ELEC)=-25360.857 | | E(HARM)=0.000 E(CDIH)=10.343 E(NCS )=0.000 E(NOE )=86.505 | | 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)=24.940 E(kin)=20.385 temperature=1.121 | | Etotal =27.476 grad(E)=0.125 E(BOND)=29.725 E(ANGL)=13.864 | | E(DIHE)=6.449 E(IMPR)=11.407 E(VDW )=27.455 E(ELEC)=54.233 | | E(HARM)=0.000 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=6.921 | | 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)=-14315.275 E(kin)=3664.917 temperature=201.460 | | Etotal =-17980.192 grad(E)=22.410 E(BOND)=1567.153 E(ANGL)=1033.452 | | E(DIHE)=2896.284 E(IMPR)=221.496 E(VDW )=1421.952 E(ELEC)=-25220.970 | | E(HARM)=0.000 E(CDIH)=11.691 E(NCS )=0.000 E(NOE )=88.752 | | 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 150 steps ----------------------- | E(kin)+E(total)=183.735 E(kin)=33.393 temperature=1.836 | | Etotal =163.899 grad(E)=0.333 E(BOND)=32.182 E(ANGL)=37.484 | | E(DIHE)=9.267 E(IMPR)=11.572 E(VDW )=51.309 E(ELEC)=151.374 | | E(HARM)=0.000 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=7.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14530.086 E(kin)=3626.739 temperature=199.362 | | Etotal =-18156.826 grad(E)=22.097 E(BOND)=1557.628 E(ANGL)=1037.506 | | E(DIHE)=2895.124 E(IMPR)=235.541 E(VDW )=1496.811 E(ELEC)=-25476.993 | | E(HARM)=0.000 E(CDIH)=10.315 E(NCS )=0.000 E(NOE )=87.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14515.558 E(kin)=3642.113 temperature=200.207 | | Etotal =-18157.671 grad(E)=22.118 E(BOND)=1552.745 E(ANGL)=1025.792 | | E(DIHE)=2890.671 E(IMPR)=218.856 E(VDW )=1504.046 E(ELEC)=-25446.381 | | E(HARM)=0.000 E(CDIH)=12.321 E(NCS )=0.000 E(NOE )=84.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.892 E(kin)=20.969 temperature=1.153 | | Etotal =24.197 grad(E)=0.109 E(BOND)=31.374 E(ANGL)=12.254 | | E(DIHE)=6.800 E(IMPR)=7.944 E(VDW )=11.554 E(ELEC)=43.058 | | E(HARM)=0.000 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=5.468 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14365.346 E(kin)=3659.216 temperature=201.147 | | Etotal =-18024.561 grad(E)=22.337 E(BOND)=1563.551 E(ANGL)=1031.537 | | E(DIHE)=2894.881 E(IMPR)=220.836 E(VDW )=1442.475 E(ELEC)=-25277.323 | | E(HARM)=0.000 E(CDIH)=11.848 E(NCS )=0.000 E(NOE )=87.633 | | 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)=181.393 E(kin)=32.307 temperature=1.776 | | Etotal =161.863 grad(E)=0.320 E(BOND)=32.585 E(ANGL)=33.201 | | E(DIHE)=9.049 E(IMPR)=10.840 E(VDW )=57.197 E(ELEC)=164.851 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=7.536 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/ps] : 0.00004 0.01751 -0.00168 ang. mom. [amu A/ps] :-163257.65210-235980.13931 71382.51193 kin. ener. [Kcal/mol] : 0.11287 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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)=-14898.072 E(kin)=3234.672 temperature=177.810 | | Etotal =-18132.744 grad(E)=22.168 E(BOND)=1536.266 E(ANGL)=1072.571 | | E(DIHE)=2895.124 E(IMPR)=245.921 E(VDW )=1496.811 E(ELEC)=-25476.993 | | E(HARM)=0.000 E(CDIH)=10.315 E(NCS )=0.000 E(NOE )=87.242 | | 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 778209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15427.878 E(kin)=3251.633 temperature=178.742 | | Etotal =-18679.512 grad(E)=20.959 E(BOND)=1451.199 E(ANGL)=942.998 | | E(DIHE)=2884.171 E(IMPR)=204.261 E(VDW )=1507.028 E(ELEC)=-25763.567 | | E(HARM)=0.000 E(CDIH)=12.920 E(NCS )=0.000 E(NOE )=81.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15215.255 E(kin)=3248.576 temperature=178.574 | | Etotal =-18463.831 grad(E)=21.410 E(BOND)=1488.874 E(ANGL)=966.578 | | E(DIHE)=2894.432 E(IMPR)=212.466 E(VDW )=1473.401 E(ELEC)=-25596.592 | | E(HARM)=0.000 E(CDIH)=11.056 E(NCS )=0.000 E(NOE )=85.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.108 E(kin)=29.851 temperature=1.641 | | Etotal =136.253 grad(E)=0.278 E(BOND)=21.735 E(ANGL)=35.036 | | E(DIHE)=4.460 E(IMPR)=9.891 E(VDW )=17.909 E(ELEC)=97.348 | | E(HARM)=0.000 E(CDIH)=1.807 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 778769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15539.465 E(kin)=3212.975 temperature=176.617 | | Etotal =-18752.440 grad(E)=20.663 E(BOND)=1446.810 E(ANGL)=891.536 | | E(DIHE)=2890.844 E(IMPR)=194.609 E(VDW )=1661.314 E(ELEC)=-25928.642 | | E(HARM)=0.000 E(CDIH)=7.523 E(NCS )=0.000 E(NOE )=83.566 | | 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)=-15491.620 E(kin)=3196.136 temperature=175.692 | | Etotal =-18687.756 grad(E)=20.937 E(BOND)=1466.474 E(ANGL)=929.226 | | E(DIHE)=2889.193 E(IMPR)=202.101 E(VDW )=1571.953 E(ELEC)=-25840.639 | | E(HARM)=0.000 E(CDIH)=9.399 E(NCS )=0.000 E(NOE )=84.537 | | 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)=20.763 E(kin)=17.233 temperature=0.947 | | Etotal =25.277 grad(E)=0.129 E(BOND)=20.583 E(ANGL)=17.852 | | E(DIHE)=3.279 E(IMPR)=6.336 E(VDW )=55.502 E(ELEC)=68.139 | | E(HARM)=0.000 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=6.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15353.438 E(kin)=3222.356 temperature=177.133 | | Etotal =-18575.794 grad(E)=21.174 E(BOND)=1477.674 E(ANGL)=947.902 | | E(DIHE)=2891.812 E(IMPR)=207.284 E(VDW )=1522.677 E(ELEC)=-25718.615 | | E(HARM)=0.000 E(CDIH)=10.228 E(NCS )=0.000 E(NOE )=85.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.468 E(kin)=35.798 temperature=1.968 | | Etotal =148.787 grad(E)=0.321 E(BOND)=23.948 E(ANGL)=33.495 | | E(DIHE)=4.710 E(IMPR)=9.790 E(VDW )=64.255 E(ELEC)=148.154 | | E(HARM)=0.000 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=5.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15526.059 E(kin)=3218.678 temperature=176.931 | | Etotal =-18744.737 grad(E)=20.887 E(BOND)=1423.309 E(ANGL)=921.950 | | E(DIHE)=2890.376 E(IMPR)=204.818 E(VDW )=1497.934 E(ELEC)=-25782.671 | | E(HARM)=0.000 E(CDIH)=16.015 E(NCS )=0.000 E(NOE )=83.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15538.158 E(kin)=3182.467 temperature=174.940 | | Etotal =-18720.625 grad(E)=20.881 E(BOND)=1461.554 E(ANGL)=921.865 | | E(DIHE)=2887.411 E(IMPR)=198.648 E(VDW )=1561.869 E(ELEC)=-25848.198 | | E(HARM)=0.000 E(CDIH)=11.119 E(NCS )=0.000 E(NOE )=85.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.801 E(kin)=15.872 temperature=0.873 | | Etotal =18.436 grad(E)=0.086 E(BOND)=20.390 E(ANGL)=12.705 | | E(DIHE)=6.273 E(IMPR)=6.335 E(VDW )=60.338 E(ELEC)=68.672 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=3.987 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15415.011 E(kin)=3209.060 temperature=176.402 | | Etotal =-18624.071 grad(E)=21.076 E(BOND)=1472.300 E(ANGL)=939.223 | | E(DIHE)=2890.345 E(IMPR)=204.405 E(VDW )=1535.741 E(ELEC)=-25761.810 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=85.199 | | 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 150 steps ----------------------- | E(kin)+E(total)=169.191 E(kin)=35.943 temperature=1.976 | | Etotal =139.761 grad(E)=0.300 E(BOND)=24.055 E(ANGL)=30.861 | | E(DIHE)=5.675 E(IMPR)=9.688 E(VDW )=65.630 E(ELEC)=141.197 | | E(HARM)=0.000 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=5.060 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15544.082 E(kin)=3118.400 temperature=171.418 | | Etotal =-18662.482 grad(E)=21.028 E(BOND)=1477.156 E(ANGL)=998.414 | | E(DIHE)=2882.259 E(IMPR)=200.009 E(VDW )=1567.012 E(ELEC)=-25882.153 | | E(HARM)=0.000 E(CDIH)=11.333 E(NCS )=0.000 E(NOE )=83.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15577.721 E(kin)=3183.267 temperature=174.984 | | Etotal =-18760.988 grad(E)=20.797 E(BOND)=1449.482 E(ANGL)=927.151 | | E(DIHE)=2883.289 E(IMPR)=198.112 E(VDW )=1458.837 E(ELEC)=-25774.154 | | E(HARM)=0.000 E(CDIH)=11.768 E(NCS )=0.000 E(NOE )=84.527 | | 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)=18.055 E(kin)=24.620 temperature=1.353 | | Etotal =28.439 grad(E)=0.118 E(BOND)=26.302 E(ANGL)=24.765 | | E(DIHE)=5.155 E(IMPR)=8.458 E(VDW )=49.311 E(ELEC)=50.936 | | E(HARM)=0.000 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=4.456 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15455.689 E(kin)=3202.612 temperature=176.048 | | Etotal =-18658.300 grad(E)=21.006 E(BOND)=1466.596 E(ANGL)=936.205 | | E(DIHE)=2888.581 E(IMPR)=202.832 E(VDW )=1516.515 E(ELEC)=-25764.896 | | E(HARM)=0.000 E(CDIH)=10.836 E(NCS )=0.000 E(NOE )=85.031 | | 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 200 steps ----------------------- | E(kin)+E(total)=162.833 E(kin)=35.287 temperature=1.940 | | Etotal =135.525 grad(E)=0.293 E(BOND)=26.544 E(ANGL)=29.915 | | E(DIHE)=6.335 E(IMPR)=9.782 E(VDW )=70.337 E(ELEC)=125.018 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=4.925 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/ps] : -0.03685 0.00610 -0.01129 ang. mom. [amu A/ps] :-108656.46154-115507.28077 202262.28705 kin. ener. [Kcal/mol] : 0.55535 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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)=-15903.408 E(kin)=2725.137 temperature=149.801 | | Etotal =-18628.545 grad(E)=21.160 E(BOND)=1466.891 E(ANGL)=1033.612 | | E(DIHE)=2882.259 E(IMPR)=209.013 E(VDW )=1567.012 E(ELEC)=-25882.153 | | E(HARM)=0.000 E(CDIH)=11.333 E(NCS )=0.000 E(NOE )=83.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16457.543 E(kin)=2752.444 temperature=151.302 | | Etotal =-19209.987 grad(E)=19.357 E(BOND)=1337.978 E(ANGL)=824.807 | | E(DIHE)=2884.150 E(IMPR)=194.780 E(VDW )=1531.379 E(ELEC)=-26082.545 | | E(HARM)=0.000 E(CDIH)=11.157 E(NCS )=0.000 E(NOE )=88.308 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16258.700 E(kin)=2796.496 temperature=153.723 | | Etotal =-19055.196 grad(E)=19.712 E(BOND)=1376.464 E(ANGL)=875.621 | | E(DIHE)=2882.184 E(IMPR)=188.565 E(VDW )=1510.952 E(ELEC)=-25986.079 | | E(HARM)=0.000 E(CDIH)=12.450 E(NCS )=0.000 E(NOE )=84.648 | | 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 50 steps ----------------------- | E(kin)+E(total)=173.122 E(kin)=44.991 temperature=2.473 | | Etotal =144.170 grad(E)=0.462 E(BOND)=28.165 E(ANGL)=49.784 | | E(DIHE)=5.181 E(IMPR)=8.778 E(VDW )=23.939 E(ELEC)=70.213 | | E(HARM)=0.000 E(CDIH)=2.001 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 786051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16600.458 E(kin)=2717.031 temperature=149.355 | | Etotal =-19317.489 grad(E)=18.916 E(BOND)=1377.053 E(ANGL)=802.646 | | E(DIHE)=2879.947 E(IMPR)=173.115 E(VDW )=1712.648 E(ELEC)=-26360.572 | | E(HARM)=0.000 E(CDIH)=8.194 E(NCS )=0.000 E(NOE )=89.480 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16523.873 E(kin)=2744.652 temperature=150.874 | | Etotal =-19268.525 grad(E)=19.269 E(BOND)=1366.796 E(ANGL)=833.501 | | E(DIHE)=2876.031 E(IMPR)=182.010 E(VDW )=1638.848 E(ELEC)=-26260.867 | | E(HARM)=0.000 E(CDIH)=10.831 E(NCS )=0.000 E(NOE )=84.325 | | 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)=50.341 E(kin)=29.736 temperature=1.635 | | Etotal =59.061 grad(E)=0.354 E(BOND)=15.456 E(ANGL)=22.372 | | E(DIHE)=6.323 E(IMPR)=6.913 E(VDW )=60.600 E(ELEC)=95.961 | | E(HARM)=0.000 E(CDIH)=1.953 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16391.286 E(kin)=2770.574 temperature=152.298 | | Etotal =-19161.860 grad(E)=19.491 E(BOND)=1371.630 E(ANGL)=854.561 | | E(DIHE)=2879.108 E(IMPR)=185.287 E(VDW )=1574.900 E(ELEC)=-26123.473 | | E(HARM)=0.000 E(CDIH)=11.640 E(NCS )=0.000 E(NOE )=84.486 | | 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 100 steps ----------------------- | E(kin)+E(total)=183.934 E(kin)=46.110 temperature=2.535 | | Etotal =153.342 grad(E)=0.468 E(BOND)=23.226 E(ANGL)=43.966 | | E(DIHE)=6.548 E(IMPR)=8.554 E(VDW )=78.817 E(ELEC)=161.079 | | E(HARM)=0.000 E(CDIH)=2.136 E(NCS )=0.000 E(NOE )=3.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16609.159 E(kin)=2772.323 temperature=152.395 | | Etotal =-19381.482 grad(E)=18.811 E(BOND)=1323.048 E(ANGL)=817.466 | | E(DIHE)=2867.026 E(IMPR)=178.359 E(VDW )=1644.495 E(ELEC)=-26306.981 | | E(HARM)=0.000 E(CDIH)=10.095 E(NCS )=0.000 E(NOE )=85.010 | | 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)=-16594.515 E(kin)=2731.575 temperature=150.155 | | Etotal =-19326.090 grad(E)=19.171 E(BOND)=1353.995 E(ANGL)=826.796 | | E(DIHE)=2875.646 E(IMPR)=178.151 E(VDW )=1648.728 E(ELEC)=-26302.726 | | E(HARM)=0.000 E(CDIH)=9.968 E(NCS )=0.000 E(NOE )=83.352 | | 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)=8.021 E(kin)=24.902 temperature=1.369 | | Etotal =27.109 grad(E)=0.291 E(BOND)=17.805 E(ANGL)=18.400 | | E(DIHE)=4.910 E(IMPR)=6.183 E(VDW )=23.914 E(ELEC)=35.072 | | E(HARM)=0.000 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=5.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16459.029 E(kin)=2757.574 temperature=151.584 | | Etotal =-19216.604 grad(E)=19.384 E(BOND)=1365.752 E(ANGL)=845.306 | | E(DIHE)=2877.954 E(IMPR)=182.908 E(VDW )=1599.509 E(ELEC)=-26183.224 | | E(HARM)=0.000 E(CDIH)=11.083 E(NCS )=0.000 E(NOE )=84.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.197 E(kin)=44.296 temperature=2.435 | | Etotal =148.036 grad(E)=0.443 E(BOND)=23.117 E(ANGL)=39.659 | | E(DIHE)=6.268 E(IMPR)=8.534 E(VDW )=74.453 E(ELEC)=157.632 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=4.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16606.412 E(kin)=2739.135 temperature=150.570 | | Etotal =-19345.547 grad(E)=19.344 E(BOND)=1376.087 E(ANGL)=817.797 | | E(DIHE)=2876.483 E(IMPR)=177.935 E(VDW )=1743.003 E(ELEC)=-26430.791 | | E(HARM)=0.000 E(CDIH)=10.218 E(NCS )=0.000 E(NOE )=83.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16599.875 E(kin)=2728.409 temperature=149.981 | | Etotal =-19328.284 grad(E)=19.192 E(BOND)=1352.757 E(ANGL)=815.648 | | E(DIHE)=2874.441 E(IMPR)=182.201 E(VDW )=1692.161 E(ELEC)=-26341.014 | | E(HARM)=0.000 E(CDIH)=11.544 E(NCS )=0.000 E(NOE )=83.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.885 E(kin)=20.649 temperature=1.135 | | Etotal =22.224 grad(E)=0.126 E(BOND)=13.688 E(ANGL)=11.197 | | E(DIHE)=3.981 E(IMPR)=5.835 E(VDW )=29.672 E(ELEC)=34.097 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=3.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16494.241 E(kin)=2750.283 temperature=151.183 | | Etotal =-19244.524 grad(E)=19.336 E(BOND)=1362.503 E(ANGL)=837.892 | | E(DIHE)=2877.076 E(IMPR)=182.732 E(VDW )=1622.672 E(ELEC)=-26222.672 | | E(HARM)=0.000 E(CDIH)=11.198 E(NCS )=0.000 E(NOE )=84.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.062 E(kin)=41.685 temperature=2.291 | | Etotal =137.470 grad(E)=0.398 E(BOND)=21.893 E(ANGL)=37.093 | | E(DIHE)=5.978 E(IMPR)=7.952 E(VDW )=77.376 E(ELEC)=153.606 | | E(HARM)=0.000 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=4.104 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/ps] : -0.01033 0.00037 0.01449 ang. mom. [amu A/ps] : -42851.34811 -65376.69606 707.45820 kin. ener. [Kcal/mol] : 0.11546 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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)=-17049.982 E(kin)=2262.037 temperature=124.344 | | Etotal =-19312.019 grad(E)=19.525 E(BOND)=1376.087 E(ANGL)=846.458 | | E(DIHE)=2876.483 E(IMPR)=182.803 E(VDW )=1743.003 E(ELEC)=-26430.791 | | E(HARM)=0.000 E(CDIH)=10.218 E(NCS )=0.000 E(NOE )=83.721 | | 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 789667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17518.643 E(kin)=2300.762 temperature=126.473 | | Etotal =-19819.405 grad(E)=17.987 E(BOND)=1263.926 E(ANGL)=722.015 | | E(DIHE)=2879.124 E(IMPR)=169.233 E(VDW )=1698.297 E(ELEC)=-26649.821 | | E(HARM)=0.000 E(CDIH)=10.899 E(NCS )=0.000 E(NOE )=86.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17327.781 E(kin)=2331.517 temperature=128.164 | | Etotal =-19659.299 grad(E)=18.357 E(BOND)=1284.924 E(ANGL)=761.518 | | E(DIHE)=2876.734 E(IMPR)=168.233 E(VDW )=1648.427 E(ELEC)=-26492.712 | | E(HARM)=0.000 E(CDIH)=10.263 E(NCS )=0.000 E(NOE )=83.314 | | 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)=143.256 E(kin)=26.570 temperature=1.461 | | Etotal =125.297 grad(E)=0.325 E(BOND)=23.111 E(ANGL)=29.448 | | E(DIHE)=3.699 E(IMPR)=5.008 E(VDW )=43.090 E(ELEC)=69.819 | | E(HARM)=0.000 E(CDIH)=1.620 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 790094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17615.964 E(kin)=2249.151 temperature=123.636 | | Etotal =-19865.115 grad(E)=17.859 E(BOND)=1245.382 E(ANGL)=726.115 | | E(DIHE)=2880.713 E(IMPR)=167.442 E(VDW )=1758.162 E(ELEC)=-26737.672 | | E(HARM)=0.000 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=87.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17581.593 E(kin)=2284.406 temperature=125.574 | | Etotal =-19865.999 grad(E)=17.870 E(BOND)=1261.780 E(ANGL)=730.763 | | E(DIHE)=2876.947 E(IMPR)=164.148 E(VDW )=1743.598 E(ELEC)=-26733.967 | | E(HARM)=0.000 E(CDIH)=9.405 E(NCS )=0.000 E(NOE )=81.326 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.857 E(kin)=17.370 temperature=0.955 | | Etotal =28.189 grad(E)=0.117 E(BOND)=14.888 E(ANGL)=12.461 | | E(DIHE)=2.826 E(IMPR)=5.656 E(VDW )=17.465 E(ELEC)=34.803 | | E(HARM)=0.000 E(CDIH)=1.180 E(NCS )=0.000 E(NOE )=5.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17454.687 E(kin)=2307.962 temperature=126.869 | | Etotal =-19762.649 grad(E)=18.114 E(BOND)=1273.352 E(ANGL)=746.141 | | E(DIHE)=2876.841 E(IMPR)=166.191 E(VDW )=1696.013 E(ELEC)=-26613.340 | | E(HARM)=0.000 E(CDIH)=9.834 E(NCS )=0.000 E(NOE )=82.320 | | 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 100 steps ----------------------- | E(kin)+E(total)=163.744 E(kin)=32.538 temperature=1.789 | | Etotal =137.580 grad(E)=0.345 E(BOND)=22.623 E(ANGL)=27.344 | | E(DIHE)=3.293 E(IMPR)=5.719 E(VDW )=57.838 E(ELEC)=132.642 | | E(HARM)=0.000 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=4.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17590.684 E(kin)=2276.930 temperature=125.163 | | Etotal =-19867.614 grad(E)=17.990 E(BOND)=1242.455 E(ANGL)=724.279 | | E(DIHE)=2880.633 E(IMPR)=160.369 E(VDW )=1741.889 E(ELEC)=-26714.658 | | E(HARM)=0.000 E(CDIH)=8.804 E(NCS )=0.000 E(NOE )=88.615 | | 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)=-17609.702 E(kin)=2271.726 temperature=124.877 | | Etotal =-19881.428 grad(E)=17.820 E(BOND)=1259.099 E(ANGL)=722.302 | | E(DIHE)=2878.793 E(IMPR)=155.589 E(VDW )=1738.908 E(ELEC)=-26729.255 | | E(HARM)=0.000 E(CDIH)=10.112 E(NCS )=0.000 E(NOE )=83.022 | | 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)=6.451 E(kin)=12.219 temperature=0.672 | | Etotal =14.033 grad(E)=0.098 E(BOND)=14.144 E(ANGL)=15.041 | | E(DIHE)=5.172 E(IMPR)=6.427 E(VDW )=13.848 E(ELEC)=24.469 | | E(HARM)=0.000 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=3.537 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17506.359 E(kin)=2295.883 temperature=126.205 | | Etotal =-19802.242 grad(E)=18.016 E(BOND)=1268.601 E(ANGL)=738.195 | | E(DIHE)=2877.491 E(IMPR)=162.657 E(VDW )=1710.311 E(ELEC)=-26651.978 | | E(HARM)=0.000 E(CDIH)=9.926 E(NCS )=0.000 E(NOE )=82.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.409 E(kin)=32.363 temperature=1.779 | | Etotal =125.776 grad(E)=0.319 E(BOND)=21.285 E(ANGL)=26.461 | | E(DIHE)=4.122 E(IMPR)=7.781 E(VDW )=51.990 E(ELEC)=122.126 | | E(HARM)=0.000 E(CDIH)=1.476 E(NCS )=0.000 E(NOE )=4.379 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 791205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17592.811 E(kin)=2282.531 temperature=125.471 | | Etotal =-19875.342 grad(E)=17.902 E(BOND)=1257.425 E(ANGL)=758.648 | | E(DIHE)=2860.004 E(IMPR)=169.587 E(VDW )=1685.111 E(ELEC)=-26701.550 | | E(HARM)=0.000 E(CDIH)=9.559 E(NCS )=0.000 E(NOE )=85.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17608.140 E(kin)=2274.445 temperature=125.026 | | Etotal =-19882.585 grad(E)=17.804 E(BOND)=1256.149 E(ANGL)=730.905 | | E(DIHE)=2869.313 E(IMPR)=161.825 E(VDW )=1683.877 E(ELEC)=-26678.588 | | E(HARM)=0.000 E(CDIH)=10.160 E(NCS )=0.000 E(NOE )=83.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.479 E(kin)=12.794 temperature=0.703 | | Etotal =15.131 grad(E)=0.101 E(BOND)=19.177 E(ANGL)=19.104 | | E(DIHE)=8.535 E(IMPR)=6.493 E(VDW )=25.965 E(ELEC)=31.220 | | E(HARM)=0.000 E(CDIH)=1.057 E(NCS )=0.000 E(NOE )=3.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17531.804 E(kin)=2290.524 temperature=125.910 | | Etotal =-19822.328 grad(E)=17.963 E(BOND)=1265.488 E(ANGL)=736.372 | | E(DIHE)=2875.447 E(IMPR)=162.449 E(VDW )=1703.703 E(ELEC)=-26658.631 | | E(HARM)=0.000 E(CDIH)=9.985 E(NCS )=0.000 E(NOE )=82.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.252 E(kin)=30.210 temperature=1.661 | | Etotal =114.596 grad(E)=0.295 E(BOND)=21.466 E(ANGL)=25.026 | | E(DIHE)=6.595 E(IMPR)=7.489 E(VDW )=48.237 E(ELEC)=107.529 | | E(HARM)=0.000 E(CDIH)=1.387 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/ps] : -0.00551 0.00434 -0.00740 ang. mom. [amu A/ps] : -38983.15406 74150.26351-164724.74276 kin. ener. [Kcal/mol] : 0.03792 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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)=-18021.198 E(kin)=1830.689 temperature=100.633 | | Etotal =-19851.887 grad(E)=18.012 E(BOND)=1257.425 E(ANGL)=782.103 | | E(DIHE)=2860.004 E(IMPR)=169.587 E(VDW )=1685.111 E(ELEC)=-26701.550 | | E(HARM)=0.000 E(CDIH)=9.559 E(NCS )=0.000 E(NOE )=85.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18531.106 E(kin)=1813.610 temperature=99.694 | | Etotal =-20344.717 grad(E)=16.251 E(BOND)=1152.070 E(ANGL)=646.362 | | E(DIHE)=2867.988 E(IMPR)=142.482 E(VDW )=1767.151 E(ELEC)=-27012.382 | | E(HARM)=0.000 E(CDIH)=8.450 E(NCS )=0.000 E(NOE )=83.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18352.650 E(kin)=1880.618 temperature=103.378 | | Etotal =-20233.268 grad(E)=16.482 E(BOND)=1167.456 E(ANGL)=659.485 | | E(DIHE)=2865.014 E(IMPR)=142.343 E(VDW )=1687.290 E(ELEC)=-26850.360 | | E(HARM)=0.000 E(CDIH)=10.344 E(NCS )=0.000 E(NOE )=85.161 | | 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 50 steps ----------------------- | E(kin)+E(total)=159.471 E(kin)=40.095 temperature=2.204 | | Etotal =129.944 grad(E)=0.429 E(BOND)=23.184 E(ANGL)=37.187 | | E(DIHE)=3.424 E(IMPR)=8.117 E(VDW )=31.697 E(ELEC)=95.730 | | E(HARM)=0.000 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=2.715 | | 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 792597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18619.227 E(kin)=1822.115 temperature=100.162 | | Etotal =-20441.342 grad(E)=15.803 E(BOND)=1155.989 E(ANGL)=612.860 | | E(DIHE)=2866.204 E(IMPR)=134.476 E(VDW )=1883.517 E(ELEC)=-27180.092 | | E(HARM)=0.000 E(CDIH)=8.501 E(NCS )=0.000 E(NOE )=77.202 | | 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)=-18574.182 E(kin)=1829.605 temperature=100.573 | | Etotal =-20403.788 grad(E)=16.011 E(BOND)=1150.674 E(ANGL)=623.916 | | E(DIHE)=2868.020 E(IMPR)=136.454 E(VDW )=1842.181 E(ELEC)=-27116.333 | | E(HARM)=0.000 E(CDIH)=9.662 E(NCS )=0.000 E(NOE )=81.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.650 E(kin)=19.730 temperature=1.085 | | Etotal =31.863 grad(E)=0.258 E(BOND)=15.221 E(ANGL)=11.911 | | E(DIHE)=3.466 E(IMPR)=5.365 E(VDW )=28.932 E(ELEC)=45.141 | | E(HARM)=0.000 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=2.541 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18463.416 E(kin)=1855.112 temperature=101.975 | | Etotal =-20318.528 grad(E)=16.247 E(BOND)=1159.065 E(ANGL)=641.700 | | E(DIHE)=2866.517 E(IMPR)=139.398 E(VDW )=1764.736 E(ELEC)=-26983.347 | | E(HARM)=0.000 E(CDIH)=10.003 E(NCS )=0.000 E(NOE )=83.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.103 E(kin)=40.608 temperature=2.232 | | Etotal =127.356 grad(E)=0.425 E(BOND)=21.330 E(ANGL)=32.843 | | E(DIHE)=3.758 E(IMPR)=7.484 E(VDW )=83.179 E(ELEC)=152.599 | | E(HARM)=0.000 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=3.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18616.423 E(kin)=1820.643 temperature=100.081 | | Etotal =-20437.067 grad(E)=15.807 E(BOND)=1142.761 E(ANGL)=620.478 | | E(DIHE)=2867.140 E(IMPR)=145.489 E(VDW )=1810.038 E(ELEC)=-27116.984 | | E(HARM)=0.000 E(CDIH)=10.726 E(NCS )=0.000 E(NOE )=83.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18632.717 E(kin)=1818.950 temperature=99.988 | | Etotal =-20451.667 grad(E)=15.881 E(BOND)=1140.281 E(ANGL)=625.667 | | E(DIHE)=2864.639 E(IMPR)=139.482 E(VDW )=1873.660 E(ELEC)=-27183.474 | | E(HARM)=0.000 E(CDIH)=8.102 E(NCS )=0.000 E(NOE )=79.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.051 E(kin)=13.176 temperature=0.724 | | Etotal =15.170 grad(E)=0.108 E(BOND)=9.681 E(ANGL)=8.541 | | E(DIHE)=2.758 E(IMPR)=5.623 E(VDW )=30.406 E(ELEC)=39.727 | | E(HARM)=0.000 E(CDIH)=1.107 E(NCS )=0.000 E(NOE )=3.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18519.850 E(kin)=1843.058 temperature=101.313 | | Etotal =-20362.908 grad(E)=16.125 E(BOND)=1152.804 E(ANGL)=636.356 | | E(DIHE)=2865.891 E(IMPR)=139.426 E(VDW )=1801.044 E(ELEC)=-27050.056 | | E(HARM)=0.000 E(CDIH)=9.370 E(NCS )=0.000 E(NOE )=82.258 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.554 E(kin)=38.050 temperature=2.092 | | Etotal =121.774 grad(E)=0.392 E(BOND)=20.322 E(ANGL)=28.294 | | E(DIHE)=3.569 E(IMPR)=6.919 E(VDW )=86.932 E(ELEC)=157.957 | | E(HARM)=0.000 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=3.514 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 794551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18599.478 E(kin)=1833.837 temperature=100.806 | | Etotal =-20433.315 grad(E)=15.892 E(BOND)=1153.715 E(ANGL)=633.303 | | E(DIHE)=2874.453 E(IMPR)=146.570 E(VDW )=1796.532 E(ELEC)=-27122.310 | | E(HARM)=0.000 E(CDIH)=8.808 E(NCS )=0.000 E(NOE )=75.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18597.362 E(kin)=1817.605 temperature=99.914 | | Etotal =-20414.967 grad(E)=15.932 E(BOND)=1139.562 E(ANGL)=632.773 | | E(DIHE)=2877.231 E(IMPR)=135.635 E(VDW )=1778.674 E(ELEC)=-27066.987 | | E(HARM)=0.000 E(CDIH)=10.063 E(NCS )=0.000 E(NOE )=78.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.792 E(kin)=10.459 temperature=0.575 | | Etotal =11.589 grad(E)=0.106 E(BOND)=10.762 E(ANGL)=9.779 | | E(DIHE)=6.777 E(IMPR)=6.020 E(VDW )=8.104 E(ELEC)=19.204 | | E(HARM)=0.000 E(CDIH)=1.125 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 200 steps ----------------------------- | E(kin)+E(total)=-18539.228 E(kin)=1836.694 temperature=100.963 | | Etotal =-20375.922 grad(E)=16.077 E(BOND)=1149.493 E(ANGL)=635.460 | | E(DIHE)=2868.726 E(IMPR)=138.478 E(VDW )=1795.451 E(ELEC)=-27054.289 | | E(HARM)=0.000 E(CDIH)=9.543 E(NCS )=0.000 E(NOE )=81.214 | | 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 200 steps ----------------------- | E(kin)+E(total)=136.383 E(kin)=35.138 temperature=1.932 | | Etotal =107.997 grad(E)=0.354 E(BOND)=19.276 E(ANGL)=25.035 | | E(DIHE)=6.719 E(IMPR)=6.904 E(VDW )=76.014 E(ELEC)=137.327 | | E(HARM)=0.000 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=4.030 | | 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] : 14.86877 -36.48157 -25.35788 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/ps] : 0.01029 -0.00448 -0.00370 ang. mom. [amu A/ps] : 44236.43739 108464.44844 -39418.44853 kin. ener. [Kcal/mol] : 0.05091 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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)=-19098.750 E(kin)=1334.565 temperature=73.361 | | Etotal =-20433.315 grad(E)=15.892 E(BOND)=1153.715 E(ANGL)=633.303 | | E(DIHE)=2874.453 E(IMPR)=146.570 E(VDW )=1796.532 E(ELEC)=-27122.310 | | E(HARM)=0.000 E(CDIH)=8.808 E(NCS )=0.000 E(NOE )=75.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19544.596 E(kin)=1397.434 temperature=76.817 | | Etotal =-20942.030 grad(E)=13.822 E(BOND)=1044.899 E(ANGL)=521.005 | | E(DIHE)=2855.196 E(IMPR)=126.343 E(VDW )=1843.316 E(ELEC)=-27429.233 | | E(HARM)=0.000 E(CDIH)=10.254 E(NCS )=0.000 E(NOE )=86.191 | | 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)=-19371.239 E(kin)=1419.710 temperature=78.041 | | Etotal =-20790.949 grad(E)=14.264 E(BOND)=1057.024 E(ANGL)=546.398 | | E(DIHE)=2867.965 E(IMPR)=124.892 E(VDW )=1784.804 E(ELEC)=-27262.283 | | E(HARM)=0.000 E(CDIH)=9.404 E(NCS )=0.000 E(NOE )=80.846 | | 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)=138.848 E(kin)=30.612 temperature=1.683 | | Etotal =119.665 grad(E)=0.425 E(BOND)=24.761 E(ANGL)=21.522 | | E(DIHE)=5.816 E(IMPR)=6.274 E(VDW )=20.937 E(ELEC)=91.477 | | E(HARM)=0.000 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=3.325 | | 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 795533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19615.633 E(kin)=1378.524 temperature=75.777 | | Etotal =-20994.157 grad(E)=13.635 E(BOND)=1065.362 E(ANGL)=504.979 | | E(DIHE)=2857.866 E(IMPR)=118.220 E(VDW )=1933.474 E(ELEC)=-27560.405 | | E(HARM)=0.000 E(CDIH)=8.969 E(NCS )=0.000 E(NOE )=77.377 | | 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)=-19582.172 E(kin)=1372.371 temperature=75.439 | | Etotal =-20954.543 grad(E)=13.776 E(BOND)=1041.906 E(ANGL)=524.453 | | E(DIHE)=2858.784 E(IMPR)=117.873 E(VDW )=1918.346 E(ELEC)=-27503.881 | | E(HARM)=0.000 E(CDIH)=8.525 E(NCS )=0.000 E(NOE )=79.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.184 E(kin)=14.821 temperature=0.815 | | Etotal =21.747 grad(E)=0.192 E(BOND)=20.179 E(ANGL)=11.179 | | E(DIHE)=3.060 E(IMPR)=3.967 E(VDW )=25.790 E(ELEC)=43.714 | | E(HARM)=0.000 E(CDIH)=1.016 E(NCS )=0.000 E(NOE )=2.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19476.706 E(kin)=1396.040 temperature=76.740 | | Etotal =-20872.746 grad(E)=14.020 E(BOND)=1049.465 E(ANGL)=535.425 | | E(DIHE)=2863.375 E(IMPR)=121.383 E(VDW )=1851.575 E(ELEC)=-27383.082 | | E(HARM)=0.000 E(CDIH)=8.964 E(NCS )=0.000 E(NOE )=80.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.491 E(kin)=33.744 temperature=1.855 | | Etotal =118.689 grad(E)=0.410 E(BOND)=23.818 E(ANGL)=20.359 | | E(DIHE)=6.532 E(IMPR)=6.314 E(VDW )=70.782 E(ELEC)=140.471 | | E(HARM)=0.000 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=3.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19622.779 E(kin)=1366.628 temperature=75.124 | | Etotal =-20989.407 grad(E)=13.464 E(BOND)=1039.437 E(ANGL)=520.067 | | E(DIHE)=2864.284 E(IMPR)=121.303 E(VDW )=1855.041 E(ELEC)=-27474.273 | | E(HARM)=0.000 E(CDIH)=8.912 E(NCS )=0.000 E(NOE )=75.821 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19628.106 E(kin)=1364.753 temperature=75.020 | | Etotal =-20992.859 grad(E)=13.665 E(BOND)=1038.000 E(ANGL)=519.977 | | E(DIHE)=2859.420 E(IMPR)=116.536 E(VDW )=1893.851 E(ELEC)=-27510.035 | | E(HARM)=0.000 E(CDIH)=9.648 E(NCS )=0.000 E(NOE )=79.744 | | 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)=5.400 E(kin)=11.258 temperature=0.619 | | Etotal =11.517 grad(E)=0.135 E(BOND)=16.390 E(ANGL)=8.755 | | E(DIHE)=2.971 E(IMPR)=4.209 E(VDW )=32.583 E(ELEC)=31.451 | | E(HARM)=0.000 E(CDIH)=0.823 E(NCS )=0.000 E(NOE )=2.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19527.172 E(kin)=1385.611 temperature=76.167 | | Etotal =-20912.784 grad(E)=13.902 E(BOND)=1045.643 E(ANGL)=530.276 | | E(DIHE)=2862.057 E(IMPR)=119.767 E(VDW )=1865.667 E(ELEC)=-27425.400 | | E(HARM)=0.000 E(CDIH)=9.192 E(NCS )=0.000 E(NOE )=80.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.920 E(kin)=31.920 temperature=1.755 | | Etotal =112.435 grad(E)=0.383 E(BOND)=22.293 E(ANGL)=18.839 | | E(DIHE)=5.905 E(IMPR)=6.140 E(VDW )=63.962 E(ELEC)=130.637 | | E(HARM)=0.000 E(CDIH)=1.060 E(NCS )=0.000 E(NOE )=3.107 | | 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 796513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19575.856 E(kin)=1358.372 temperature=74.670 | | Etotal =-20934.228 grad(E)=13.965 E(BOND)=1073.800 E(ANGL)=562.340 | | E(DIHE)=2864.252 E(IMPR)=117.864 E(VDW )=1809.486 E(ELEC)=-27447.189 | | E(HARM)=0.000 E(CDIH)=7.272 E(NCS )=0.000 E(NOE )=77.947 | | 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)=-19599.664 E(kin)=1358.889 temperature=74.698 | | Etotal =-20958.553 grad(E)=13.749 E(BOND)=1036.172 E(ANGL)=535.793 | | E(DIHE)=2865.414 E(IMPR)=117.027 E(VDW )=1828.442 E(ELEC)=-27429.692 | | E(HARM)=0.000 E(CDIH)=8.299 E(NCS )=0.000 E(NOE )=79.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.770 E(kin)=6.095 temperature=0.335 | | Etotal =13.367 grad(E)=0.083 E(BOND)=19.331 E(ANGL)=11.560 | | E(DIHE)=2.928 E(IMPR)=3.341 E(VDW )=8.915 E(ELEC)=20.996 | | E(HARM)=0.000 E(CDIH)=1.227 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19545.295 E(kin)=1378.931 temperature=75.800 | | Etotal =-20924.226 grad(E)=13.864 E(BOND)=1043.275 E(ANGL)=531.655 | | E(DIHE)=2862.896 E(IMPR)=119.082 E(VDW )=1856.361 E(ELEC)=-27426.473 | | E(HARM)=0.000 E(CDIH)=8.969 E(NCS )=0.000 E(NOE )=80.008 | | 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 200 steps ----------------------- | E(kin)+E(total)=123.638 E(kin)=30.122 temperature=1.656 | | Etotal =99.592 grad(E)=0.340 E(BOND)=21.976 E(ANGL)=17.473 | | E(DIHE)=5.514 E(IMPR)=5.699 E(VDW )=57.862 E(ELEC)=113.636 | | E(HARM)=0.000 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=3.070 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/ps] : -0.02973 0.01302 0.01225 ang. mom. [amu A/ps] : 55043.25429 61564.92547 -17501.08969 kin. ener. [Kcal/mol] : 0.43884 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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)=-20026.614 E(kin)=907.614 temperature=49.892 | | Etotal =-20934.228 grad(E)=13.965 E(BOND)=1073.800 E(ANGL)=562.340 | | E(DIHE)=2864.252 E(IMPR)=117.864 E(VDW )=1809.486 E(ELEC)=-27447.189 | | E(HARM)=0.000 E(CDIH)=7.272 E(NCS )=0.000 E(NOE )=77.947 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 798091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20531.113 E(kin)=930.985 temperature=51.176 | | Etotal =-21462.098 grad(E)=11.272 E(BOND)=949.992 E(ANGL)=439.338 | | E(DIHE)=2864.993 E(IMPR)=93.016 E(VDW )=1865.690 E(ELEC)=-27759.620 | | E(HARM)=0.000 E(CDIH)=8.659 E(NCS )=0.000 E(NOE )=75.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20343.267 E(kin)=970.980 temperature=53.375 | | Etotal =-21314.247 grad(E)=11.877 E(BOND)=950.513 E(ANGL)=459.144 | | E(DIHE)=2863.549 E(IMPR)=99.728 E(VDW )=1819.326 E(ELEC)=-27593.140 | | E(HARM)=0.000 E(CDIH)=8.032 E(NCS )=0.000 E(NOE )=78.603 | | 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)=155.685 E(kin)=33.662 temperature=1.850 | | Etotal =129.995 grad(E)=0.537 E(BOND)=27.399 E(ANGL)=24.962 | | E(DIHE)=2.056 E(IMPR)=5.552 E(VDW )=23.050 E(ELEC)=103.298 | | E(HARM)=0.000 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=4.006 | | 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 798749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20616.702 E(kin)=916.141 temperature=50.360 | | Etotal =-21532.843 grad(E)=10.976 E(BOND)=964.800 E(ANGL)=402.815 | | E(DIHE)=2848.875 E(IMPR)=98.018 E(VDW )=1992.936 E(ELEC)=-27925.780 | | E(HARM)=0.000 E(CDIH)=7.511 E(NCS )=0.000 E(NOE )=77.982 | | 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)=-20575.374 E(kin)=919.646 temperature=50.553 | | Etotal =-21495.020 grad(E)=11.204 E(BOND)=935.501 E(ANGL)=424.285 | | E(DIHE)=2858.105 E(IMPR)=93.770 E(VDW )=1947.057 E(ELEC)=-27841.075 | | E(HARM)=0.000 E(CDIH)=7.875 E(NCS )=0.000 E(NOE )=79.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.684 E(kin)=13.587 temperature=0.747 | | Etotal =26.888 grad(E)=0.227 E(BOND)=21.982 E(ANGL)=11.670 | | E(DIHE)=4.975 E(IMPR)=2.748 E(VDW )=40.623 E(ELEC)=60.058 | | E(HARM)=0.000 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=2.015 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20459.320 E(kin)=945.313 temperature=51.964 | | Etotal =-21404.633 grad(E)=11.540 E(BOND)=943.007 E(ANGL)=441.715 | | E(DIHE)=2860.827 E(IMPR)=96.749 E(VDW )=1883.192 E(ELEC)=-27717.107 | | E(HARM)=0.000 E(CDIH)=7.953 E(NCS )=0.000 E(NOE )=79.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.835 E(kin)=36.300 temperature=1.995 | | Etotal =130.309 grad(E)=0.532 E(BOND)=25.948 E(ANGL)=26.143 | | E(DIHE)=4.679 E(IMPR)=5.297 E(VDW )=71.900 E(ELEC)=150.022 | | E(HARM)=0.000 E(CDIH)=0.865 E(NCS )=0.000 E(NOE )=3.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20595.276 E(kin)=915.061 temperature=50.301 | | Etotal =-21510.337 grad(E)=10.990 E(BOND)=934.772 E(ANGL)=412.107 | | E(DIHE)=2854.447 E(IMPR)=93.779 E(VDW )=1917.055 E(ELEC)=-27811.243 | | E(HARM)=0.000 E(CDIH)=10.173 E(NCS )=0.000 E(NOE )=78.573 | | 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)=-20612.076 E(kin)=906.839 temperature=49.849 | | Etotal =-21518.915 grad(E)=11.103 E(BOND)=931.141 E(ANGL)=424.193 | | E(DIHE)=2850.627 E(IMPR)=93.011 E(VDW )=1960.806 E(ELEC)=-27864.622 | | E(HARM)=0.000 E(CDIH)=8.321 E(NCS )=0.000 E(NOE )=77.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.589 E(kin)=9.998 temperature=0.550 | | Etotal =13.775 grad(E)=0.189 E(BOND)=21.609 E(ANGL)=9.121 | | E(DIHE)=1.461 E(IMPR)=2.776 E(VDW )=20.038 E(ELEC)=33.976 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=3.078 | | 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)=-20510.239 E(kin)=932.488 temperature=51.259 | | Etotal =-21442.727 grad(E)=11.394 E(BOND)=939.052 E(ANGL)=435.874 | | E(DIHE)=2857.427 E(IMPR)=95.503 E(VDW )=1909.063 E(ELEC)=-27766.279 | | E(HARM)=0.000 E(CDIH)=8.076 E(NCS )=0.000 E(NOE )=78.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.832 E(kin)=35.224 temperature=1.936 | | Etotal =119.524 grad(E)=0.493 E(BOND)=25.215 E(ANGL)=23.486 | | E(DIHE)=6.199 E(IMPR)=4.938 E(VDW )=70.135 E(ELEC)=142.214 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=3.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20573.893 E(kin)=890.652 temperature=48.959 | | Etotal =-21464.545 grad(E)=11.546 E(BOND)=944.805 E(ANGL)=443.272 | | E(DIHE)=2856.100 E(IMPR)=97.980 E(VDW )=1902.620 E(ELEC)=-27789.408 | | E(HARM)=0.000 E(CDIH)=8.148 E(NCS )=0.000 E(NOE )=71.938 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20585.111 E(kin)=907.052 temperature=49.861 | | Etotal =-21492.162 grad(E)=11.189 E(BOND)=930.129 E(ANGL)=430.199 | | E(DIHE)=2855.975 E(IMPR)=95.125 E(VDW )=1901.131 E(ELEC)=-27789.947 | | E(HARM)=0.000 E(CDIH)=7.585 E(NCS )=0.000 E(NOE )=77.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.279 E(kin)=8.122 temperature=0.446 | | Etotal =10.843 grad(E)=0.183 E(BOND)=19.243 E(ANGL)=10.104 | | E(DIHE)=4.326 E(IMPR)=2.228 E(VDW )=6.722 E(ELEC)=19.931 | | E(HARM)=0.000 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=3.794 | | E(COUP)=0.000 E(CARB)=0.000 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)=-20528.957 E(kin)=926.129 temperature=50.909 | | Etotal =-21455.086 grad(E)=11.343 E(BOND)=936.821 E(ANGL)=434.455 | | E(DIHE)=2857.064 E(IMPR)=95.409 E(VDW )=1907.080 E(ELEC)=-27772.196 | | E(HARM)=0.000 E(CDIH)=7.953 E(NCS )=0.000 E(NOE )=78.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.784 E(kin)=32.685 temperature=1.797 | | Etotal =105.840 grad(E)=0.446 E(BOND)=24.173 E(ANGL)=21.101 | | E(DIHE)=5.822 E(IMPR)=4.422 E(VDW )=60.929 E(ELEC)=123.988 | | E(HARM)=0.000 E(CDIH)=0.879 E(NCS )=0.000 E(NOE )=3.403 | | 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] : 14.86877 -36.48157 -25.35788 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/ps] : -0.00726 -0.00668 -0.00822 ang. mom. [amu A/ps] : -57130.30235 -29903.73148 30310.94986 kin. ener. [Kcal/mol] : 0.06014 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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)=-21006.908 E(kin)=457.637 temperature=25.156 | | Etotal =-21464.545 grad(E)=11.546 E(BOND)=944.805 E(ANGL)=443.272 | | E(DIHE)=2856.100 E(IMPR)=97.980 E(VDW )=1902.620 E(ELEC)=-27789.408 | | E(HARM)=0.000 E(CDIH)=8.148 E(NCS )=0.000 E(NOE )=71.938 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21502.993 E(kin)=470.535 temperature=25.865 | | Etotal =-21973.527 grad(E)=7.980 E(BOND)=834.715 E(ANGL)=331.071 | | E(DIHE)=2844.706 E(IMPR)=69.995 E(VDW )=1960.946 E(ELEC)=-28101.161 | | E(HARM)=0.000 E(CDIH)=7.908 E(NCS )=0.000 E(NOE )=78.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21327.408 E(kin)=515.106 temperature=28.315 | | Etotal =-21842.514 grad(E)=8.707 E(BOND)=840.974 E(ANGL)=353.023 | | E(DIHE)=2849.297 E(IMPR)=78.130 E(VDW )=1908.513 E(ELEC)=-27956.763 | | E(HARM)=0.000 E(CDIH)=6.887 E(NCS )=0.000 E(NOE )=77.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.234 E(kin)=36.012 temperature=1.980 | | Etotal =121.191 grad(E)=0.753 E(BOND)=22.075 E(ANGL)=23.899 | | E(DIHE)=3.578 E(IMPR)=5.254 E(VDW )=21.850 E(ELEC)=95.632 | | E(HARM)=0.000 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=2.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21571.621 E(kin)=460.061 temperature=25.290 | | Etotal =-22031.682 grad(E)=7.517 E(BOND)=837.069 E(ANGL)=321.104 | | E(DIHE)=2845.461 E(IMPR)=70.606 E(VDW )=2050.043 E(ELEC)=-28240.625 | | E(HARM)=0.000 E(CDIH)=7.056 E(NCS )=0.000 E(NOE )=77.604 | | 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)=-21541.727 E(kin)=462.750 temperature=25.437 | | Etotal =-22004.477 grad(E)=7.855 E(BOND)=822.835 E(ANGL)=331.983 | | E(DIHE)=2845.419 E(IMPR)=71.446 E(VDW )=2006.727 E(ELEC)=-28167.103 | | E(HARM)=0.000 E(CDIH)=6.992 E(NCS )=0.000 E(NOE )=77.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.089 E(kin)=9.693 temperature=0.533 | | Etotal =19.937 grad(E)=0.287 E(BOND)=11.686 E(ANGL)=7.006 | | E(DIHE)=1.903 E(IMPR)=2.090 E(VDW )=21.403 E(ELEC)=42.154 | | E(HARM)=0.000 E(CDIH)=0.615 E(NCS )=0.000 E(NOE )=2.195 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21434.568 E(kin)=488.928 temperature=26.876 | | Etotal =-21923.496 grad(E)=8.281 E(BOND)=831.905 E(ANGL)=342.503 | | E(DIHE)=2847.358 E(IMPR)=74.788 E(VDW )=1957.620 E(ELEC)=-28061.933 | | E(HARM)=0.000 E(CDIH)=6.939 E(NCS )=0.000 E(NOE )=77.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.494 E(kin)=37.157 temperature=2.043 | | Etotal =118.745 grad(E)=0.712 E(BOND)=19.854 E(ANGL)=20.513 | | E(DIHE)=3.460 E(IMPR)=5.211 E(VDW )=53.659 E(ELEC)=128.537 | | E(HARM)=0.000 E(CDIH)=0.657 E(NCS )=0.000 E(NOE )=2.195 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 803559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21556.151 E(kin)=459.899 temperature=25.281 | | Etotal =-22016.050 grad(E)=7.617 E(BOND)=827.456 E(ANGL)=331.598 | | E(DIHE)=2855.565 E(IMPR)=71.763 E(VDW )=2018.990 E(ELEC)=-28204.614 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=77.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21570.475 E(kin)=452.978 temperature=24.900 | | Etotal =-22023.453 grad(E)=7.731 E(BOND)=824.065 E(ANGL)=327.919 | | E(DIHE)=2852.518 E(IMPR)=69.959 E(VDW )=2053.122 E(ELEC)=-28234.433 | | E(HARM)=0.000 E(CDIH)=6.854 E(NCS )=0.000 E(NOE )=76.543 | | 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)=4.872 E(kin)=7.515 temperature=0.413 | | Etotal =10.046 grad(E)=0.175 E(BOND)=10.560 E(ANGL)=5.073 | | E(DIHE)=3.336 E(IMPR)=2.123 E(VDW )=14.860 E(ELEC)=18.763 | | E(HARM)=0.000 E(CDIH)=0.643 E(NCS )=0.000 E(NOE )=1.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21479.870 E(kin)=476.945 temperature=26.218 | | Etotal =-21956.815 grad(E)=8.098 E(BOND)=829.292 E(ANGL)=337.642 | | E(DIHE)=2849.078 E(IMPR)=73.178 E(VDW )=1989.454 E(ELEC)=-28119.433 | | E(HARM)=0.000 E(CDIH)=6.911 E(NCS )=0.000 E(NOE )=77.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.330 E(kin)=35.021 temperature=1.925 | | Etotal =107.955 grad(E)=0.644 E(BOND)=17.710 E(ANGL)=18.340 | | E(DIHE)=4.196 E(IMPR)=4.979 E(VDW )=63.403 E(ELEC)=133.208 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=2.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21520.007 E(kin)=444.583 temperature=24.439 | | Etotal =-21964.590 grad(E)=8.185 E(BOND)=837.130 E(ANGL)=354.511 | | E(DIHE)=2851.288 E(IMPR)=76.840 E(VDW )=1966.946 E(ELEC)=-28134.262 | | E(HARM)=0.000 E(CDIH)=7.052 E(NCS )=0.000 E(NOE )=75.905 | | 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)=-21542.905 E(kin)=450.338 temperature=24.755 | | Etotal =-21993.244 grad(E)=7.852 E(BOND)=823.331 E(ANGL)=334.938 | | E(DIHE)=2854.535 E(IMPR)=72.584 E(VDW )=1991.207 E(ELEC)=-28154.115 | | E(HARM)=0.000 E(CDIH)=7.230 E(NCS )=0.000 E(NOE )=77.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.662 E(kin)=5.394 temperature=0.297 | | Etotal =13.515 grad(E)=0.124 E(BOND)=10.439 E(ANGL)=6.251 | | E(DIHE)=1.190 E(IMPR)=2.155 E(VDW )=17.802 E(ELEC)=26.795 | | E(HARM)=0.000 E(CDIH)=0.710 E(NCS )=0.000 E(NOE )=0.991 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-21495.629 E(kin)=470.293 temperature=25.852 | | Etotal =-21965.922 grad(E)=8.036 E(BOND)=827.802 E(ANGL)=336.966 | | E(DIHE)=2850.442 E(IMPR)=73.030 E(VDW )=1989.892 E(ELEC)=-28128.104 | | E(HARM)=0.000 E(CDIH)=6.991 E(NCS )=0.000 E(NOE )=77.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.827 E(kin)=32.556 temperature=1.790 | | Etotal =95.053 grad(E)=0.571 E(BOND)=16.405 E(ANGL)=16.230 | | E(DIHE)=4.375 E(IMPR)=4.452 E(VDW )=55.630 E(ELEC)=117.104 | | E(HARM)=0.000 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=1.816 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86877 -36.48157 -25.35788 velocity [A/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= 18309 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21964.590 grad(E)=8.185 E(BOND)=837.130 E(ANGL)=354.511 | | E(DIHE)=2851.288 E(IMPR)=76.840 E(VDW )=1966.946 E(ELEC)=-28134.262 | | E(HARM)=0.000 E(CDIH)=7.052 E(NCS )=0.000 E(NOE )=75.905 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21972.655 grad(E)=7.947 E(BOND)=833.333 E(ANGL)=350.892 | | E(DIHE)=2851.271 E(IMPR)=76.111 E(VDW )=1966.755 E(ELEC)=-28133.963 | | E(HARM)=0.000 E(CDIH)=7.041 E(NCS )=0.000 E(NOE )=75.904 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-22034.501 grad(E)=5.960 E(BOND)=803.046 E(ANGL)=323.376 | | E(DIHE)=2851.159 E(IMPR)=71.203 E(VDW )=1965.116 E(ELEC)=-28131.270 | | E(HARM)=0.000 E(CDIH)=6.969 E(NCS )=0.000 E(NOE )=75.900 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-22104.900 grad(E)=4.733 E(BOND)=756.210 E(ANGL)=294.541 | | E(DIHE)=2851.192 E(IMPR)=72.839 E(VDW )=1961.414 E(ELEC)=-28124.008 | | E(HARM)=0.000 E(CDIH)=6.995 E(NCS )=0.000 E(NOE )=75.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-22120.362 grad(E)=7.623 E(BOND)=730.666 E(ANGL)=287.919 | | E(DIHE)=2851.283 E(IMPR)=89.662 E(VDW )=1958.853 E(ELEC)=-28121.607 | | E(HARM)=0.000 E(CDIH)=7.050 E(NCS )=0.000 E(NOE )=75.813 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-22132.980 grad(E)=4.154 E(BOND)=738.194 E(ANGL)=289.624 | | E(DIHE)=2851.218 E(IMPR)=67.866 E(VDW )=1959.821 E(ELEC)=-28122.571 | | E(HARM)=0.000 E(CDIH)=7.018 E(NCS )=0.000 E(NOE )=75.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-22164.368 grad(E)=2.457 E(BOND)=723.636 E(ANGL)=281.201 | | E(DIHE)=2851.176 E(IMPR)=62.227 E(VDW )=1958.135 E(ELEC)=-28123.531 | | E(HARM)=0.000 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=75.736 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-22172.393 grad(E)=2.894 E(BOND)=719.783 E(ANGL)=277.498 | | E(DIHE)=2851.214 E(IMPR)=63.727 E(VDW )=1956.927 E(ELEC)=-28124.329 | | E(HARM)=0.000 E(CDIH)=7.126 E(NCS )=0.000 E(NOE )=75.661 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-22183.292 grad(E)=3.978 E(BOND)=717.384 E(ANGL)=273.512 | | E(DIHE)=2850.970 E(IMPR)=66.159 E(VDW )=1954.667 E(ELEC)=-28128.675 | | E(HARM)=0.000 E(CDIH)=7.157 E(NCS )=0.000 E(NOE )=75.534 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-22185.771 grad(E)=2.642 E(BOND)=717.268 E(ANGL)=274.141 | | E(DIHE)=2851.014 E(IMPR)=61.150 E(VDW )=1955.314 E(ELEC)=-28127.364 | | E(HARM)=0.000 E(CDIH)=7.140 E(NCS )=0.000 E(NOE )=75.567 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-22198.714 grad(E)=2.365 E(BOND)=714.383 E(ANGL)=270.411 | | E(DIHE)=2850.933 E(IMPR)=60.748 E(VDW )=1953.500 E(ELEC)=-28131.322 | | E(HARM)=0.000 E(CDIH)=7.175 E(NCS )=0.000 E(NOE )=75.457 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-22199.063 grad(E)=2.775 E(BOND)=714.233 E(ANGL)=269.929 | | E(DIHE)=2850.928 E(IMPR)=62.135 E(VDW )=1953.170 E(ELEC)=-28132.087 | | E(HARM)=0.000 E(CDIH)=7.191 E(NCS )=0.000 E(NOE )=75.440 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-22217.301 grad(E)=1.832 E(BOND)=712.041 E(ANGL)=265.332 | | E(DIHE)=2850.793 E(IMPR)=58.512 E(VDW )=1951.021 E(ELEC)=-28137.570 | | E(HARM)=0.000 E(CDIH)=7.252 E(NCS )=0.000 E(NOE )=75.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-22220.234 grad(E)=2.409 E(BOND)=713.211 E(ANGL)=264.139 | | E(DIHE)=2850.772 E(IMPR)=59.943 E(VDW )=1949.930 E(ELEC)=-28140.812 | | E(HARM)=0.000 E(CDIH)=7.305 E(NCS )=0.000 E(NOE )=75.277 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-22232.751 grad(E)=3.159 E(BOND)=712.256 E(ANGL)=260.914 | | E(DIHE)=2850.792 E(IMPR)=62.491 E(VDW )=1947.457 E(ELEC)=-28149.224 | | E(HARM)=0.000 E(CDIH)=7.304 E(NCS )=0.000 E(NOE )=75.260 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-22233.357 grad(E)=2.566 E(BOND)=711.830 E(ANGL)=261.124 | | E(DIHE)=2850.778 E(IMPR)=60.272 E(VDW )=1947.839 E(ELEC)=-28147.742 | | E(HARM)=0.000 E(CDIH)=7.287 E(NCS )=0.000 E(NOE )=75.255 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-22249.205 grad(E)=2.074 E(BOND)=712.528 E(ANGL)=259.316 | | E(DIHE)=2851.177 E(IMPR)=56.805 E(VDW )=1945.651 E(ELEC)=-28157.326 | | E(HARM)=0.000 E(CDIH)=7.312 E(NCS )=0.000 E(NOE )=75.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-22249.917 grad(E)=2.529 E(BOND)=713.631 E(ANGL)=259.417 | | E(DIHE)=2851.300 E(IMPR)=57.682 E(VDW )=1945.181 E(ELEC)=-28159.825 | | E(HARM)=0.000 E(CDIH)=7.335 E(NCS )=0.000 E(NOE )=75.363 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-22269.647 grad(E)=2.064 E(BOND)=715.257 E(ANGL)=258.113 | | E(DIHE)=2850.925 E(IMPR)=56.893 E(VDW )=1942.966 E(ELEC)=-28176.442 | | E(HARM)=0.000 E(CDIH)=7.076 E(NCS )=0.000 E(NOE )=75.565 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-22270.713 grad(E)=2.563 E(BOND)=717.027 E(ANGL)=258.807 | | E(DIHE)=2850.840 E(IMPR)=58.709 E(VDW )=1942.522 E(ELEC)=-28181.291 | | E(HARM)=0.000 E(CDIH)=7.031 E(NCS )=0.000 E(NOE )=75.642 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-22276.266 grad(E)=4.814 E(BOND)=722.313 E(ANGL)=258.821 | | E(DIHE)=2851.347 E(IMPR)=69.056 E(VDW )=1941.353 E(ELEC)=-28201.667 | | E(HARM)=0.000 E(CDIH)=6.625 E(NCS )=0.000 E(NOE )=75.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-22282.715 grad(E)=2.559 E(BOND)=718.194 E(ANGL)=257.942 | | E(DIHE)=2851.099 E(IMPR)=58.972 E(VDW )=1941.599 E(ELEC)=-28193.063 | | E(HARM)=0.000 E(CDIH)=6.775 E(NCS )=0.000 E(NOE )=75.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-22293.941 grad(E)=1.786 E(BOND)=720.038 E(ANGL)=256.407 | | E(DIHE)=2851.411 E(IMPR)=57.202 E(VDW )=1941.130 E(ELEC)=-28202.588 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=75.828 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-22293.983 grad(E)=1.676 E(BOND)=719.731 E(ANGL)=256.405 | | E(DIHE)=2851.390 E(IMPR)=56.933 E(VDW )=1941.137 E(ELEC)=-28202.038 | | E(HARM)=0.000 E(CDIH)=6.635 E(NCS )=0.000 E(NOE )=75.823 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-22300.753 grad(E)=1.202 E(BOND)=718.386 E(ANGL)=254.713 | | E(DIHE)=2851.087 E(IMPR)=55.771 E(VDW )=1940.903 E(ELEC)=-28204.167 | | E(HARM)=0.000 E(CDIH)=6.731 E(NCS )=0.000 E(NOE )=75.823 | | 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 =-22302.040 grad(E)=1.662 E(BOND)=718.451 E(ANGL)=254.168 | | E(DIHE)=2850.918 E(IMPR)=56.541 E(VDW )=1940.827 E(ELEC)=-28205.580 | | E(HARM)=0.000 E(CDIH)=6.808 E(NCS )=0.000 E(NOE )=75.827 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-22309.311 grad(E)=2.562 E(BOND)=716.684 E(ANGL)=252.610 | | E(DIHE)=2850.951 E(IMPR)=57.719 E(VDW )=1940.650 E(ELEC)=-28210.650 | | E(HARM)=0.000 E(CDIH)=6.839 E(NCS )=0.000 E(NOE )=75.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22309.361 grad(E)=2.364 E(BOND)=716.703 E(ANGL)=252.655 | | E(DIHE)=2850.946 E(IMPR)=57.239 E(VDW )=1940.648 E(ELEC)=-28210.266 | | E(HARM)=0.000 E(CDIH)=6.834 E(NCS )=0.000 E(NOE )=75.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-22317.968 grad(E)=1.543 E(BOND)=715.922 E(ANGL)=252.651 | | E(DIHE)=2851.026 E(IMPR)=55.001 E(VDW )=1940.908 E(ELEC)=-28216.190 | | E(HARM)=0.000 E(CDIH)=6.754 E(NCS )=0.000 E(NOE )=75.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-22318.243 grad(E)=1.802 E(BOND)=716.080 E(ANGL)=252.889 | | E(DIHE)=2851.053 E(IMPR)=55.451 E(VDW )=1941.014 E(ELEC)=-28217.452 | | E(HARM)=0.000 E(CDIH)=6.742 E(NCS )=0.000 E(NOE )=75.981 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-22326.001 grad(E)=1.156 E(BOND)=714.424 E(ANGL)=252.707 | | E(DIHE)=2850.836 E(IMPR)=54.069 E(VDW )=1941.436 E(ELEC)=-28222.027 | | E(HARM)=0.000 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=75.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-22328.625 grad(E)=1.445 E(BOND)=714.614 E(ANGL)=253.520 | | E(DIHE)=2850.669 E(IMPR)=54.688 E(VDW )=1942.075 E(ELEC)=-28226.641 | | E(HARM)=0.000 E(CDIH)=6.410 E(NCS )=0.000 E(NOE )=76.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-22334.422 grad(E)=1.802 E(BOND)=713.042 E(ANGL)=251.260 | | E(DIHE)=2850.674 E(IMPR)=55.316 E(VDW )=1943.302 E(ELEC)=-28230.453 | | E(HARM)=0.000 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=75.901 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-22334.523 grad(E)=1.585 E(BOND)=713.013 E(ANGL)=251.380 | | E(DIHE)=2850.669 E(IMPR)=54.857 E(VDW )=1943.141 E(ELEC)=-28230.014 | | E(HARM)=0.000 E(CDIH)=6.516 E(NCS )=0.000 E(NOE )=75.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-22338.136 grad(E)=2.257 E(BOND)=712.503 E(ANGL)=249.685 | | E(DIHE)=2850.419 E(IMPR)=56.656 E(VDW )=1944.484 E(ELEC)=-28234.231 | | E(HARM)=0.000 E(CDIH)=6.627 E(NCS )=0.000 E(NOE )=75.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-22338.774 grad(E)=1.566 E(BOND)=712.403 E(ANGL)=249.988 | | E(DIHE)=2850.482 E(IMPR)=54.969 E(VDW )=1944.079 E(ELEC)=-28233.057 | | E(HARM)=0.000 E(CDIH)=6.590 E(NCS )=0.000 E(NOE )=75.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-22344.821 grad(E)=1.170 E(BOND)=711.998 E(ANGL)=249.053 | | E(DIHE)=2850.233 E(IMPR)=54.387 E(VDW )=1945.077 E(ELEC)=-28237.716 | | E(HARM)=0.000 E(CDIH)=6.528 E(NCS )=0.000 E(NOE )=75.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-22346.396 grad(E)=1.702 E(BOND)=712.664 E(ANGL)=248.962 | | E(DIHE)=2850.056 E(IMPR)=55.471 E(VDW )=1946.032 E(ELEC)=-28241.582 | | E(HARM)=0.000 E(CDIH)=6.497 E(NCS )=0.000 E(NOE )=75.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-22350.633 grad(E)=2.472 E(BOND)=715.260 E(ANGL)=250.133 | | E(DIHE)=2849.812 E(IMPR)=57.416 E(VDW )=1948.675 E(ELEC)=-28253.588 | | E(HARM)=0.000 E(CDIH)=6.358 E(NCS )=0.000 E(NOE )=75.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-22351.676 grad(E)=1.629 E(BOND)=714.098 E(ANGL)=249.506 | | E(DIHE)=2849.876 E(IMPR)=55.195 E(VDW )=1947.802 E(ELEC)=-28249.906 | | E(HARM)=0.000 E(CDIH)=6.394 E(NCS )=0.000 E(NOE )=75.358 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-22357.244 grad(E)=1.351 E(BOND)=715.391 E(ANGL)=249.921 | | E(DIHE)=2849.598 E(IMPR)=54.969 E(VDW )=1949.755 E(ELEC)=-28258.527 | | E(HARM)=0.000 E(CDIH)=6.392 E(NCS )=0.000 E(NOE )=75.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-22357.374 grad(E)=1.565 E(BOND)=715.833 E(ANGL)=250.125 | | E(DIHE)=2849.555 E(IMPR)=55.400 E(VDW )=1950.128 E(ELEC)=-28260.055 | | E(HARM)=0.000 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=75.241 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-22361.537 grad(E)=1.850 E(BOND)=717.408 E(ANGL)=250.081 | | E(DIHE)=2849.281 E(IMPR)=55.903 E(VDW )=1952.534 E(ELEC)=-28268.398 | | E(HARM)=0.000 E(CDIH)=6.511 E(NCS )=0.000 E(NOE )=75.143 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-22361.720 grad(E)=1.512 E(BOND)=716.963 E(ANGL)=249.993 | | E(DIHE)=2849.323 E(IMPR)=55.232 E(VDW )=1952.103 E(ELEC)=-28266.980 | | E(HARM)=0.000 E(CDIH)=6.488 E(NCS )=0.000 E(NOE )=75.158 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-22366.246 grad(E)=1.214 E(BOND)=717.073 E(ANGL)=248.944 | | E(DIHE)=2849.164 E(IMPR)=54.622 E(VDW )=1954.065 E(ELEC)=-28271.780 | | E(HARM)=0.000 E(CDIH)=6.567 E(NCS )=0.000 E(NOE )=75.099 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-22366.301 grad(E)=1.350 E(BOND)=717.194 E(ANGL)=248.888 | | E(DIHE)=2849.149 E(IMPR)=54.843 E(VDW )=1954.318 E(ELEC)=-28272.366 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=75.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-22371.061 grad(E)=0.888 E(BOND)=717.266 E(ANGL)=247.742 | | E(DIHE)=2848.802 E(IMPR)=54.065 E(VDW )=1956.205 E(ELEC)=-28276.833 | | E(HARM)=0.000 E(CDIH)=6.615 E(NCS )=0.000 E(NOE )=75.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-22371.566 grad(E)=1.133 E(BOND)=717.810 E(ANGL)=247.529 | | E(DIHE)=2848.666 E(IMPR)=54.433 E(VDW )=1957.104 E(ELEC)=-28278.824 | | E(HARM)=0.000 E(CDIH)=6.642 E(NCS )=0.000 E(NOE )=75.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-22375.970 grad(E)=1.079 E(BOND)=718.366 E(ANGL)=247.359 | | E(DIHE)=2848.651 E(IMPR)=54.264 E(VDW )=1959.052 E(ELEC)=-28285.525 | | E(HARM)=0.000 E(CDIH)=6.729 E(NCS )=0.000 E(NOE )=75.135 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-22376.132 grad(E)=1.303 E(BOND)=718.784 E(ANGL)=247.503 | | E(DIHE)=2848.657 E(IMPR)=54.562 E(VDW )=1959.530 E(ELEC)=-28287.076 | | E(HARM)=0.000 E(CDIH)=6.757 E(NCS )=0.000 E(NOE )=75.151 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-22378.566 grad(E)=2.155 E(BOND)=718.755 E(ANGL)=247.629 | | E(DIHE)=2848.631 E(IMPR)=56.023 E(VDW )=1961.974 E(ELEC)=-28293.649 | | E(HARM)=0.000 E(CDIH)=6.807 E(NCS )=0.000 E(NOE )=75.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-22379.245 grad(E)=1.408 E(BOND)=718.547 E(ANGL)=247.421 | | E(DIHE)=2848.633 E(IMPR)=54.539 E(VDW )=1961.165 E(ELEC)=-28291.563 | | E(HARM)=0.000 E(CDIH)=6.788 E(NCS )=0.000 E(NOE )=75.226 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-22383.312 grad(E)=0.957 E(BOND)=717.237 E(ANGL)=247.017 | | E(DIHE)=2848.522 E(IMPR)=53.868 E(VDW )=1962.969 E(ELEC)=-28294.935 | | E(HARM)=0.000 E(CDIH)=6.723 E(NCS )=0.000 E(NOE )=75.288 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-22383.735 grad(E)=1.228 E(BOND)=717.042 E(ANGL)=247.091 | | E(DIHE)=2848.485 E(IMPR)=54.235 E(VDW )=1963.813 E(ELEC)=-28296.420 | | E(HARM)=0.000 E(CDIH)=6.701 E(NCS )=0.000 E(NOE )=75.319 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-22386.801 grad(E)=1.409 E(BOND)=715.179 E(ANGL)=246.475 | | E(DIHE)=2848.345 E(IMPR)=54.033 E(VDW )=1965.961 E(ELEC)=-28298.743 | | E(HARM)=0.000 E(CDIH)=6.575 E(NCS )=0.000 E(NOE )=75.374 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-22386.837 grad(E)=1.267 E(BOND)=715.291 E(ANGL)=246.490 | | E(DIHE)=2848.356 E(IMPR)=53.846 E(VDW )=1965.745 E(ELEC)=-28298.518 | | E(HARM)=0.000 E(CDIH)=6.586 E(NCS )=0.000 E(NOE )=75.367 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-22388.947 grad(E)=1.438 E(BOND)=714.061 E(ANGL)=246.156 | | E(DIHE)=2848.129 E(IMPR)=54.075 E(VDW )=1967.752 E(ELEC)=-28301.079 | | E(HARM)=0.000 E(CDIH)=6.536 E(NCS )=0.000 E(NOE )=75.424 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-22389.188 grad(E)=1.044 E(BOND)=714.219 E(ANGL)=246.151 | | E(DIHE)=2848.180 E(IMPR)=53.516 E(VDW )=1967.252 E(ELEC)=-28300.460 | | E(HARM)=0.000 E(CDIH)=6.546 E(NCS )=0.000 E(NOE )=75.408 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-22391.527 grad(E)=0.691 E(BOND)=714.194 E(ANGL)=246.144 | | E(DIHE)=2847.922 E(IMPR)=53.090 E(VDW )=1968.321 E(ELEC)=-28303.220 | | E(HARM)=0.000 E(CDIH)=6.582 E(NCS )=0.000 E(NOE )=75.441 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-22392.213 grad(E)=0.909 E(BOND)=714.633 E(ANGL)=246.432 | | E(DIHE)=2847.709 E(IMPR)=53.313 E(VDW )=1969.330 E(ELEC)=-28305.729 | | E(HARM)=0.000 E(CDIH)=6.623 E(NCS )=0.000 E(NOE )=75.475 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-22394.766 grad(E)=1.060 E(BOND)=715.651 E(ANGL)=246.307 | | E(DIHE)=2847.707 E(IMPR)=53.697 E(VDW )=1970.921 E(ELEC)=-28311.175 | | E(HARM)=0.000 E(CDIH)=6.583 E(NCS )=0.000 E(NOE )=75.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-22394.796 grad(E)=1.183 E(BOND)=715.843 E(ANGL)=246.339 | | E(DIHE)=2847.709 E(IMPR)=53.895 E(VDW )=1971.121 E(ELEC)=-28311.833 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=75.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-22397.297 grad(E)=1.030 E(BOND)=717.131 E(ANGL)=246.033 | | E(DIHE)=2847.655 E(IMPR)=54.077 E(VDW )=1972.944 E(ELEC)=-28317.266 | | E(HARM)=0.000 E(CDIH)=6.489 E(NCS )=0.000 E(NOE )=75.640 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-22397.300 grad(E)=0.998 E(BOND)=717.075 E(ANGL)=246.031 | | E(DIHE)=2847.656 E(IMPR)=54.022 E(VDW )=1972.885 E(ELEC)=-28317.097 | | E(HARM)=0.000 E(CDIH)=6.491 E(NCS )=0.000 E(NOE )=75.637 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-22399.722 grad(E)=0.772 E(BOND)=716.907 E(ANGL)=245.044 | | E(DIHE)=2847.629 E(IMPR)=53.937 E(VDW )=1974.217 E(ELEC)=-28319.590 | | E(HARM)=0.000 E(CDIH)=6.444 E(NCS )=0.000 E(NOE )=75.690 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-22400.092 grad(E)=1.068 E(BOND)=717.109 E(ANGL)=244.674 | | E(DIHE)=2847.621 E(IMPR)=54.355 E(VDW )=1975.010 E(ELEC)=-28321.014 | | E(HARM)=0.000 E(CDIH)=6.430 E(NCS )=0.000 E(NOE )=75.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-22401.576 grad(E)=1.467 E(BOND)=717.686 E(ANGL)=243.790 | | E(DIHE)=2847.789 E(IMPR)=54.621 E(VDW )=1977.247 E(ELEC)=-28325.029 | | E(HARM)=0.000 E(CDIH)=6.537 E(NCS )=0.000 E(NOE )=75.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-22401.994 grad(E)=0.938 E(BOND)=717.343 E(ANGL)=243.969 | | E(DIHE)=2847.731 E(IMPR)=53.937 E(VDW )=1976.515 E(ELEC)=-28323.751 | | E(HARM)=0.000 E(CDIH)=6.500 E(NCS )=0.000 E(NOE )=75.762 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-22404.150 grad(E)=0.662 E(BOND)=717.853 E(ANGL)=243.655 | | E(DIHE)=2847.778 E(IMPR)=53.581 E(VDW )=1977.822 E(ELEC)=-28327.165 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=75.747 | | 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= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-22404.810 grad(E)=0.930 E(BOND)=718.774 E(ANGL)=243.652 | | E(DIHE)=2847.834 E(IMPR)=53.787 E(VDW )=1979.095 E(ELEC)=-28330.362 | | E(HARM)=0.000 E(CDIH)=6.673 E(NCS )=0.000 E(NOE )=75.737 | | 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= 71 ------ stepsize= 0.0004 ----------------------- | Etotal =-22405.959 grad(E)=1.860 E(BOND)=719.952 E(ANGL)=244.442 | | E(DIHE)=2847.847 E(IMPR)=54.866 E(VDW )=1982.020 E(ELEC)=-28337.291 | | E(HARM)=0.000 E(CDIH)=6.542 E(NCS )=0.000 E(NOE )=75.664 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-22406.562 grad(E)=1.121 E(BOND)=719.346 E(ANGL)=244.039 | | E(DIHE)=2847.837 E(IMPR)=53.756 E(VDW )=1980.915 E(ELEC)=-28334.731 | | E(HARM)=0.000 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=75.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-22408.611 grad(E)=0.743 E(BOND)=719.432 E(ANGL)=244.477 | | E(DIHE)=2847.792 E(IMPR)=53.277 E(VDW )=1982.758 E(ELEC)=-28338.436 | | E(HARM)=0.000 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=75.639 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-22408.671 grad(E)=0.865 E(BOND)=719.532 E(ANGL)=244.621 | | E(DIHE)=2847.785 E(IMPR)=53.383 E(VDW )=1983.143 E(ELEC)=-28339.188 | | E(HARM)=0.000 E(CDIH)=6.424 E(NCS )=0.000 E(NOE )=75.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-22410.546 grad(E)=0.602 E(BOND)=718.628 E(ANGL)=244.335 | | E(DIHE)=2847.638 E(IMPR)=53.151 E(VDW )=1984.501 E(ELEC)=-28340.833 | | E(HARM)=0.000 E(CDIH)=6.437 E(NCS )=0.000 E(NOE )=75.596 | | 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= 76 ------ stepsize= 0.0002 ----------------------- | Etotal =-22411.164 grad(E)=0.836 E(BOND)=718.095 E(ANGL)=244.309 | | E(DIHE)=2847.511 E(IMPR)=53.463 E(VDW )=1985.893 E(ELEC)=-28342.460 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=75.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0004 ----------------------- | Etotal =-22413.316 grad(E)=0.950 E(BOND)=717.319 E(ANGL)=243.885 | | E(DIHE)=2847.706 E(IMPR)=53.349 E(VDW )=1988.722 E(ELEC)=-28346.348 | | E(HARM)=0.000 E(CDIH)=6.600 E(NCS )=0.000 E(NOE )=75.451 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-22413.328 grad(E)=0.882 E(BOND)=717.326 E(ANGL)=243.886 | | E(DIHE)=2847.690 E(IMPR)=53.279 E(VDW )=1988.518 E(ELEC)=-28346.076 | | E(HARM)=0.000 E(CDIH)=6.589 E(NCS )=0.000 E(NOE )=75.459 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-22414.585 grad(E)=1.350 E(BOND)=717.699 E(ANGL)=243.984 | | E(DIHE)=2847.656 E(IMPR)=54.065 E(VDW )=1991.195 E(ELEC)=-28351.086 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=75.321 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-22414.853 grad(E)=0.914 E(BOND)=717.469 E(ANGL)=243.876 | | E(DIHE)=2847.663 E(IMPR)=53.417 E(VDW )=1990.390 E(ELEC)=-28349.609 | | E(HARM)=0.000 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=75.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-22416.518 grad(E)=0.696 E(BOND)=718.066 E(ANGL)=244.088 | | E(DIHE)=2847.673 E(IMPR)=53.394 E(VDW )=1992.347 E(ELEC)=-28353.868 | | E(HARM)=0.000 E(CDIH)=6.512 E(NCS )=0.000 E(NOE )=75.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-22416.532 grad(E)=0.760 E(BOND)=718.165 E(ANGL)=244.135 | | E(DIHE)=2847.676 E(IMPR)=53.472 E(VDW )=1992.548 E(ELEC)=-28354.297 | | E(HARM)=0.000 E(CDIH)=6.506 E(NCS )=0.000 E(NOE )=75.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-22418.001 grad(E)=0.688 E(BOND)=718.100 E(ANGL)=243.882 | | E(DIHE)=2847.755 E(IMPR)=53.347 E(VDW )=1994.056 E(ELEC)=-28356.919 | | E(HARM)=0.000 E(CDIH)=6.516 E(NCS )=0.000 E(NOE )=75.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-22418.105 grad(E)=0.889 E(BOND)=718.179 E(ANGL)=243.858 | | E(DIHE)=2847.786 E(IMPR)=53.524 E(VDW )=1994.587 E(ELEC)=-28357.825 | | E(HARM)=0.000 E(CDIH)=6.522 E(NCS )=0.000 E(NOE )=75.263 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-22419.510 grad(E)=0.948 E(BOND)=718.270 E(ANGL)=243.353 | | E(DIHE)=2847.744 E(IMPR)=53.735 E(VDW )=1996.720 E(ELEC)=-28361.216 | | E(HARM)=0.000 E(CDIH)=6.570 E(NCS )=0.000 E(NOE )=75.314 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-22419.526 grad(E)=0.853 E(BOND)=718.233 E(ANGL)=243.383 | | E(DIHE)=2847.747 E(IMPR)=53.616 E(VDW )=1996.511 E(ELEC)=-28360.888 | | E(HARM)=0.000 E(CDIH)=6.564 E(NCS )=0.000 E(NOE )=75.309 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-22421.107 grad(E)=0.734 E(BOND)=718.436 E(ANGL)=242.977 | | E(DIHE)=2847.635 E(IMPR)=53.602 E(VDW )=1998.393 E(ELEC)=-28364.064 | | E(HARM)=0.000 E(CDIH)=6.546 E(NCS )=0.000 E(NOE )=75.368 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-22421.178 grad(E)=0.899 E(BOND)=718.569 E(ANGL)=242.923 | | E(DIHE)=2847.608 E(IMPR)=53.793 E(VDW )=1998.894 E(ELEC)=-28364.892 | | E(HARM)=0.000 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=75.384 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-22422.529 grad(E)=0.963 E(BOND)=719.640 E(ANGL)=242.943 | | E(DIHE)=2847.624 E(IMPR)=53.721 E(VDW )=2001.324 E(ELEC)=-28369.726 | | E(HARM)=0.000 E(CDIH)=6.477 E(NCS )=0.000 E(NOE )=75.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-22422.575 grad(E)=0.803 E(BOND)=719.425 E(ANGL)=242.909 | | E(DIHE)=2847.620 E(IMPR)=53.568 E(VDW )=2000.943 E(ELEC)=-28368.982 | | E(HARM)=0.000 E(CDIH)=6.486 E(NCS )=0.000 E(NOE )=75.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-22424.049 grad(E)=0.569 E(BOND)=720.250 E(ANGL)=243.006 | | E(DIHE)=2847.611 E(IMPR)=53.257 E(VDW )=2002.673 E(ELEC)=-28372.834 | | E(HARM)=0.000 E(CDIH)=6.473 E(NCS )=0.000 E(NOE )=75.514 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-22424.226 grad(E)=0.749 E(BOND)=720.794 E(ANGL)=243.144 | | E(DIHE)=2847.612 E(IMPR)=53.383 E(VDW )=2003.529 E(ELEC)=-28374.702 | | E(HARM)=0.000 E(CDIH)=6.471 E(NCS )=0.000 E(NOE )=75.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-22425.663 grad(E)=0.842 E(BOND)=721.295 E(ANGL)=243.016 | | E(DIHE)=2847.327 E(IMPR)=53.425 E(VDW )=2005.894 E(ELEC)=-28378.797 | | E(HARM)=0.000 E(CDIH)=6.560 E(NCS )=0.000 E(NOE )=75.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-22425.663 grad(E)=0.844 E(BOND)=721.297 E(ANGL)=243.016 | | E(DIHE)=2847.326 E(IMPR)=53.427 E(VDW )=2005.898 E(ELEC)=-28378.804 | | E(HARM)=0.000 E(CDIH)=6.560 E(NCS )=0.000 E(NOE )=75.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-22426.809 grad(E)=0.936 E(BOND)=721.081 E(ANGL)=242.494 | | E(DIHE)=2847.182 E(IMPR)=53.569 E(VDW )=2008.278 E(ELEC)=-28381.669 | | E(HARM)=0.000 E(CDIH)=6.601 E(NCS )=0.000 E(NOE )=75.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-22426.859 grad(E)=0.764 E(BOND)=721.075 E(ANGL)=242.552 | | E(DIHE)=2847.204 E(IMPR)=53.384 E(VDW )=2007.872 E(ELEC)=-28381.187 | | E(HARM)=0.000 E(CDIH)=6.593 E(NCS )=0.000 E(NOE )=75.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-22428.298 grad(E)=0.537 E(BOND)=720.582 E(ANGL)=242.085 | | E(DIHE)=2847.232 E(IMPR)=53.194 E(VDW )=2009.512 E(ELEC)=-28383.043 | | E(HARM)=0.000 E(CDIH)=6.521 E(NCS )=0.000 E(NOE )=75.620 | | 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= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-22428.738 grad(E)=0.751 E(BOND)=720.414 E(ANGL)=241.842 | | E(DIHE)=2847.267 E(IMPR)=53.377 E(VDW )=2011.079 E(ELEC)=-28384.775 | | E(HARM)=0.000 E(CDIH)=6.460 E(NCS )=0.000 E(NOE )=75.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0004 ----------------------- | Etotal =-22429.529 grad(E)=1.528 E(BOND)=720.790 E(ANGL)=242.406 | | E(DIHE)=2847.228 E(IMPR)=54.198 E(VDW )=2014.267 E(ELEC)=-28390.286 | | E(HARM)=0.000 E(CDIH)=6.364 E(NCS )=0.000 E(NOE )=75.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-22429.901 grad(E)=0.938 E(BOND)=720.538 E(ANGL)=242.122 | | E(DIHE)=2847.239 E(IMPR)=53.464 E(VDW )=2013.102 E(ELEC)=-28388.299 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=75.537 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0001 ----------------------- | Etotal =-22431.330 grad(E)=0.546 E(BOND)=720.889 E(ANGL)=242.698 | | E(DIHE)=2847.197 E(IMPR)=52.994 E(VDW )=2015.099 E(ELEC)=-28392.077 | | E(HARM)=0.000 E(CDIH)=6.390 E(NCS )=0.000 E(NOE )=75.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-22431.409 grad(E)=0.652 E(BOND)=721.091 E(ANGL)=242.933 | | E(DIHE)=2847.187 E(IMPR)=53.021 E(VDW )=2015.701 E(ELEC)=-28393.196 | | E(HARM)=0.000 E(CDIH)=6.391 E(NCS )=0.000 E(NOE )=75.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-22432.523 grad(E)=0.462 E(BOND)=720.759 E(ANGL)=242.962 | | E(DIHE)=2847.140 E(IMPR)=52.782 E(VDW )=2017.038 E(ELEC)=-28395.070 | | E(HARM)=0.000 E(CDIH)=6.433 E(NCS )=0.000 E(NOE )=75.433 | | 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= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-22432.992 grad(E)=0.644 E(BOND)=720.685 E(ANGL)=243.187 | | E(DIHE)=2847.095 E(IMPR)=52.783 E(VDW )=2018.660 E(ELEC)=-28397.300 | | E(HARM)=0.000 E(CDIH)=6.497 E(NCS )=0.000 E(NOE )=75.399 | | 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= 105 ------ stepsize= 0.0004 ----------------------- | Etotal =-22434.164 grad(E)=0.945 E(BOND)=719.929 E(ANGL)=242.602 | | E(DIHE)=2847.102 E(IMPR)=52.880 E(VDW )=2021.485 E(ELEC)=-28399.933 | | E(HARM)=0.000 E(CDIH)=6.473 E(NCS )=0.000 E(NOE )=75.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-22434.239 grad(E)=0.747 E(BOND)=720.003 E(ANGL)=242.670 | | E(DIHE)=2847.098 E(IMPR)=52.690 E(VDW )=2020.920 E(ELEC)=-28399.414 | | E(HARM)=0.000 E(CDIH)=6.477 E(NCS )=0.000 E(NOE )=75.316 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-22435.293 grad(E)=0.895 E(BOND)=720.031 E(ANGL)=242.057 | | E(DIHE)=2847.084 E(IMPR)=52.896 E(VDW )=2023.242 E(ELEC)=-28402.284 | | E(HARM)=0.000 E(CDIH)=6.455 E(NCS )=0.000 E(NOE )=75.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-22435.319 grad(E)=0.769 E(BOND)=719.993 E(ANGL)=242.117 | | E(DIHE)=2847.085 E(IMPR)=52.764 E(VDW )=2022.927 E(ELEC)=-28401.899 | | E(HARM)=0.000 E(CDIH)=6.457 E(NCS )=0.000 E(NOE )=75.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-22436.570 grad(E)=0.610 E(BOND)=720.581 E(ANGL)=241.833 | | E(DIHE)=2847.073 E(IMPR)=52.620 E(VDW )=2024.905 E(ELEC)=-28405.260 | | E(HARM)=0.000 E(CDIH)=6.491 E(NCS )=0.000 E(NOE )=75.186 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-22436.602 grad(E)=0.711 E(BOND)=720.741 E(ANGL)=241.810 | | E(DIHE)=2847.073 E(IMPR)=52.709 E(VDW )=2025.285 E(ELEC)=-28405.895 | | E(HARM)=0.000 E(CDIH)=6.498 E(NCS )=0.000 E(NOE )=75.177 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-22437.757 grad(E)=0.741 E(BOND)=721.628 E(ANGL)=241.787 | | E(DIHE)=2847.132 E(IMPR)=52.602 E(VDW )=2027.276 E(ELEC)=-28409.907 | | E(HARM)=0.000 E(CDIH)=6.552 E(NCS )=0.000 E(NOE )=75.172 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-22437.760 grad(E)=0.784 E(BOND)=721.696 E(ANGL)=241.795 | | E(DIHE)=2847.136 E(IMPR)=52.634 E(VDW )=2027.398 E(ELEC)=-28410.148 | | E(HARM)=0.000 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=75.172 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-22438.868 grad(E)=0.727 E(BOND)=722.436 E(ANGL)=241.753 | | E(DIHE)=2847.016 E(IMPR)=52.633 E(VDW )=2029.489 E(ELEC)=-28413.954 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=75.198 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-22438.870 grad(E)=0.696 E(BOND)=722.395 E(ANGL)=241.748 | | E(DIHE)=2847.020 E(IMPR)=52.603 E(VDW )=2029.400 E(ELEC)=-28413.794 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=75.197 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-22439.899 grad(E)=0.644 E(BOND)=722.235 E(ANGL)=241.368 | | E(DIHE)=2846.856 E(IMPR)=52.649 E(VDW )=2030.977 E(ELEC)=-28415.719 | | E(HARM)=0.000 E(CDIH)=6.502 E(NCS )=0.000 E(NOE )=75.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-22439.933 grad(E)=0.768 E(BOND)=722.241 E(ANGL)=241.316 | | E(DIHE)=2846.822 E(IMPR)=52.768 E(VDW )=2031.320 E(ELEC)=-28416.132 | | E(HARM)=0.000 E(CDIH)=6.492 E(NCS )=0.000 E(NOE )=75.240 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-22440.966 grad(E)=0.649 E(BOND)=721.987 E(ANGL)=240.848 | | E(DIHE)=2846.815 E(IMPR)=52.584 E(VDW )=2033.174 E(ELEC)=-28418.128 | | E(HARM)=0.000 E(CDIH)=6.458 E(NCS )=0.000 E(NOE )=75.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-22440.967 grad(E)=0.631 E(BOND)=721.988 E(ANGL)=240.856 | | E(DIHE)=2846.815 E(IMPR)=52.572 E(VDW )=2033.124 E(ELEC)=-28418.075 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=75.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-22441.993 grad(E)=0.451 E(BOND)=721.970 E(ANGL)=240.710 | | E(DIHE)=2846.822 E(IMPR)=52.432 E(VDW )=2034.280 E(ELEC)=-28420.031 | | E(HARM)=0.000 E(CDIH)=6.494 E(NCS )=0.000 E(NOE )=75.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-22442.305 grad(E)=0.640 E(BOND)=722.170 E(ANGL)=240.710 | | E(DIHE)=2846.836 E(IMPR)=52.553 E(VDW )=2035.373 E(ELEC)=-28421.848 | | E(HARM)=0.000 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=75.367 | | 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= 121 ------ stepsize= 0.0004 ----------------------- | Etotal =-22443.422 grad(E)=0.892 E(BOND)=722.574 E(ANGL)=241.080 | | E(DIHE)=2846.517 E(IMPR)=52.877 E(VDW )=2037.615 E(ELEC)=-28426.031 | | E(HARM)=0.000 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=75.436 | | 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= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-22443.453 grad(E)=0.760 E(BOND)=722.473 E(ANGL)=240.998 | | E(DIHE)=2846.561 E(IMPR)=52.723 E(VDW )=2037.292 E(ELEC)=-28425.439 | | E(HARM)=0.000 E(CDIH)=6.513 E(NCS )=0.000 E(NOE )=75.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-22444.259 grad(E)=0.947 E(BOND)=722.581 E(ANGL)=241.228 | | E(DIHE)=2846.327 E(IMPR)=52.981 E(VDW )=2039.268 E(ELEC)=-28428.558 | | E(HARM)=0.000 E(CDIH)=6.420 E(NCS )=0.000 E(NOE )=75.493 | | 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= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-22444.338 grad(E)=0.709 E(BOND)=722.510 E(ANGL)=241.145 | | E(DIHE)=2846.379 E(IMPR)=52.744 E(VDW )=2038.810 E(ELEC)=-28427.843 | | E(HARM)=0.000 E(CDIH)=6.440 E(NCS )=0.000 E(NOE )=75.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-22445.379 grad(E)=0.468 E(BOND)=722.126 E(ANGL)=241.007 | | E(DIHE)=2846.332 E(IMPR)=52.508 E(VDW )=2040.085 E(ELEC)=-28429.348 | | E(HARM)=0.000 E(CDIH)=6.383 E(NCS )=0.000 E(NOE )=75.529 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-22445.528 grad(E)=0.609 E(BOND)=722.035 E(ANGL)=241.007 | | E(DIHE)=2846.310 E(IMPR)=52.581 E(VDW )=2040.792 E(ELEC)=-28430.167 | | E(HARM)=0.000 E(CDIH)=6.355 E(NCS )=0.000 E(NOE )=75.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-22446.412 grad(E)=0.742 E(BOND)=721.306 E(ANGL)=240.769 | | E(DIHE)=2846.333 E(IMPR)=52.559 E(VDW )=2042.153 E(ELEC)=-28431.544 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=75.606 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-22446.412 grad(E)=0.739 E(BOND)=721.308 E(ANGL)=240.769 | | E(DIHE)=2846.333 E(IMPR)=52.557 E(VDW )=2042.148 E(ELEC)=-28431.539 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=75.606 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-22447.329 grad(E)=0.542 E(BOND)=721.154 E(ANGL)=240.911 | | E(DIHE)=2846.288 E(IMPR)=52.285 E(VDW )=2043.618 E(ELEC)=-28433.668 | | E(HARM)=0.000 E(CDIH)=6.480 E(NCS )=0.000 E(NOE )=75.603 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-22447.331 grad(E)=0.562 E(BOND)=721.157 E(ANGL)=240.922 | | E(DIHE)=2846.286 E(IMPR)=52.293 E(VDW )=2043.675 E(ELEC)=-28433.750 | | E(HARM)=0.000 E(CDIH)=6.483 E(NCS )=0.000 E(NOE )=75.603 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-22448.191 grad(E)=0.406 E(BOND)=721.339 E(ANGL)=241.122 | | E(DIHE)=2846.191 E(IMPR)=52.227 E(VDW )=2044.601 E(ELEC)=-28435.657 | | E(HARM)=0.000 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=75.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0003 ----------------------- | Etotal =-22448.660 grad(E)=0.568 E(BOND)=721.940 E(ANGL)=241.630 | | E(DIHE)=2846.061 E(IMPR)=52.309 E(VDW )=2045.975 E(ELEC)=-28438.434 | | E(HARM)=0.000 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=75.443 | | 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= 133 ------ stepsize= 0.0005 ----------------------- | Etotal =-22449.376 grad(E)=1.128 E(BOND)=722.320 E(ANGL)=241.317 | | E(DIHE)=2846.126 E(IMPR)=52.803 E(VDW )=2048.246 E(ELEC)=-28441.896 | | E(HARM)=0.000 E(CDIH)=6.401 E(NCS )=0.000 E(NOE )=75.307 | | 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= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-22449.570 grad(E)=0.751 E(BOND)=722.104 E(ANGL)=241.351 | | E(DIHE)=2846.103 E(IMPR)=52.406 E(VDW )=2047.521 E(ELEC)=-28440.807 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=75.349 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-22450.422 grad(E)=0.628 E(BOND)=722.316 E(ANGL)=240.936 | | E(DIHE)=2846.084 E(IMPR)=52.328 E(VDW )=2049.113 E(ELEC)=-28442.920 | | E(HARM)=0.000 E(CDIH)=6.435 E(NCS )=0.000 E(NOE )=75.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-22450.425 grad(E)=0.589 E(BOND)=722.291 E(ANGL)=240.953 | | E(DIHE)=2846.085 E(IMPR)=52.302 E(VDW )=2049.018 E(ELEC)=-28442.795 | | E(HARM)=0.000 E(CDIH)=6.433 E(NCS )=0.000 E(NOE )=75.289 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-22451.191 grad(E)=0.455 E(BOND)=722.223 E(ANGL)=240.688 | | E(DIHE)=2845.994 E(IMPR)=52.276 E(VDW )=2049.934 E(ELEC)=-28444.045 | | E(HARM)=0.000 E(CDIH)=6.455 E(NCS )=0.000 E(NOE )=75.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-22451.383 grad(E)=0.671 E(BOND)=722.275 E(ANGL)=240.539 | | E(DIHE)=2845.926 E(IMPR)=52.489 E(VDW )=2050.684 E(ELEC)=-28445.052 | | E(HARM)=0.000 E(CDIH)=6.476 E(NCS )=0.000 E(NOE )=75.280 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-22452.093 grad(E)=0.797 E(BOND)=722.713 E(ANGL)=240.581 | | E(DIHE)=2846.005 E(IMPR)=52.433 E(VDW )=2052.244 E(ELEC)=-28447.875 | | E(HARM)=0.000 E(CDIH)=6.513 E(NCS )=0.000 E(NOE )=75.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-22452.145 grad(E)=0.618 E(BOND)=722.584 E(ANGL)=240.546 | | E(DIHE)=2845.988 E(IMPR)=52.319 E(VDW )=2051.920 E(ELEC)=-28447.296 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=75.291 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-22452.897 grad(E)=0.482 E(BOND)=723.065 E(ANGL)=240.727 | | E(DIHE)=2846.071 E(IMPR)=52.130 E(VDW )=2052.939 E(ELEC)=-28449.644 | | E(HARM)=0.000 E(CDIH)=6.509 E(NCS )=0.000 E(NOE )=75.305 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-22452.921 grad(E)=0.569 E(BOND)=723.198 E(ANGL)=240.785 | | E(DIHE)=2846.091 E(IMPR)=52.173 E(VDW )=2053.161 E(ELEC)=-28450.147 | | E(HARM)=0.000 E(CDIH)=6.511 E(NCS )=0.000 E(NOE )=75.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-22453.663 grad(E)=0.531 E(BOND)=723.473 E(ANGL)=240.745 | | E(DIHE)=2845.995 E(IMPR)=52.251 E(VDW )=2054.188 E(ELEC)=-28452.148 | | E(HARM)=0.000 E(CDIH)=6.500 E(NCS )=0.000 E(NOE )=75.333 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-22453.673 grad(E)=0.597 E(BOND)=723.532 E(ANGL)=240.753 | | E(DIHE)=2845.982 E(IMPR)=52.310 E(VDW )=2054.325 E(ELEC)=-28452.411 | | E(HARM)=0.000 E(CDIH)=6.500 E(NCS )=0.000 E(NOE )=75.336 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-22454.439 grad(E)=0.530 E(BOND)=723.286 E(ANGL)=240.508 | | E(DIHE)=2845.869 E(IMPR)=52.270 E(VDW )=2055.490 E(ELEC)=-28453.721 | | E(HARM)=0.000 E(CDIH)=6.473 E(NCS )=0.000 E(NOE )=75.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-22454.439 grad(E)=0.540 E(BOND)=723.284 E(ANGL)=240.506 | | E(DIHE)=2845.866 E(IMPR)=52.278 E(VDW )=2055.512 E(ELEC)=-28453.746 | | E(HARM)=0.000 E(CDIH)=6.473 E(NCS )=0.000 E(NOE )=75.387 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-22455.292 grad(E)=0.388 E(BOND)=722.631 E(ANGL)=240.220 | | E(DIHE)=2845.787 E(IMPR)=52.254 E(VDW )=2056.408 E(ELEC)=-28454.479 | | E(HARM)=0.000 E(CDIH)=6.436 E(NCS )=0.000 E(NOE )=75.451 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-22455.424 grad(E)=0.524 E(BOND)=722.381 E(ANGL)=240.139 | | E(DIHE)=2845.745 E(IMPR)=52.365 E(VDW )=2056.935 E(ELEC)=-28454.899 | | E(HARM)=0.000 E(CDIH)=6.420 E(NCS )=0.000 E(NOE )=75.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0004 ----------------------- | Etotal =-22456.010 grad(E)=0.931 E(BOND)=722.351 E(ANGL)=240.186 | | E(DIHE)=2845.467 E(IMPR)=52.952 E(VDW )=2058.153 E(ELEC)=-28457.132 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=75.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-22456.106 grad(E)=0.661 E(BOND)=722.304 E(ANGL)=240.137 | | E(DIHE)=2845.541 E(IMPR)=52.637 E(VDW )=2057.817 E(ELEC)=-28456.525 | | E(HARM)=0.000 E(CDIH)=6.408 E(NCS )=0.000 E(NOE )=75.574 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-22456.746 grad(E)=0.555 E(BOND)=722.730 E(ANGL)=240.411 | | E(DIHE)=2845.398 E(IMPR)=52.682 E(VDW )=2058.649 E(ELEC)=-28458.672 | | E(HARM)=0.000 E(CDIH)=6.410 E(NCS )=0.000 E(NOE )=75.647 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-22456.748 grad(E)=0.523 E(BOND)=722.697 E(ANGL)=240.389 | | E(DIHE)=2845.406 E(IMPR)=52.656 E(VDW )=2058.600 E(ELEC)=-28458.549 | | E(HARM)=0.000 E(CDIH)=6.409 E(NCS )=0.000 E(NOE )=75.643 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-22457.347 grad(E)=0.371 E(BOND)=722.814 E(ANGL)=240.522 | | E(DIHE)=2845.423 E(IMPR)=52.448 E(VDW )=2058.998 E(ELEC)=-28459.618 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=75.661 | | 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= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-22457.526 grad(E)=0.524 E(BOND)=723.021 E(ANGL)=240.706 | | E(DIHE)=2845.443 E(IMPR)=52.449 E(VDW )=2059.371 E(ELEC)=-28460.598 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=75.679 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-22458.140 grad(E)=0.733 E(BOND)=722.775 E(ANGL)=240.596 | | E(DIHE)=2845.386 E(IMPR)=52.441 E(VDW )=2060.049 E(ELEC)=-28461.457 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=75.676 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-22458.169 grad(E)=0.598 E(BOND)=722.787 E(ANGL)=240.594 | | E(DIHE)=2845.395 E(IMPR)=52.365 E(VDW )=2059.929 E(ELEC)=-28461.309 | | E(HARM)=0.000 E(CDIH)=6.394 E(NCS )=0.000 E(NOE )=75.676 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-22458.750 grad(E)=0.535 E(BOND)=722.616 E(ANGL)=240.427 | | E(DIHE)=2845.313 E(IMPR)=52.300 E(VDW )=2060.549 E(ELEC)=-28461.999 | | E(HARM)=0.000 E(CDIH)=6.388 E(NCS )=0.000 E(NOE )=75.657 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-22458.755 grad(E)=0.486 E(BOND)=722.621 E(ANGL)=240.434 | | E(DIHE)=2845.320 E(IMPR)=52.269 E(VDW )=2060.494 E(ELEC)=-28461.939 | | E(HARM)=0.000 E(CDIH)=6.388 E(NCS )=0.000 E(NOE )=75.658 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-22459.350 grad(E)=0.337 E(BOND)=722.633 E(ANGL)=240.430 | | E(DIHE)=2845.274 E(IMPR)=52.212 E(VDW )=2060.810 E(ELEC)=-28462.744 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=75.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-22459.574 grad(E)=0.461 E(BOND)=722.805 E(ANGL)=240.526 | | E(DIHE)=2845.228 E(IMPR)=52.288 E(VDW )=2061.166 E(ELEC)=-28463.619 | | E(HARM)=0.000 E(CDIH)=6.407 E(NCS )=0.000 E(NOE )=75.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0004 ----------------------- | Etotal =-22460.017 grad(E)=0.870 E(BOND)=723.355 E(ANGL)=240.930 | | E(DIHE)=2845.046 E(IMPR)=52.726 E(VDW )=2061.635 E(ELEC)=-28465.670 | | E(HARM)=0.000 E(CDIH)=6.400 E(NCS )=0.000 E(NOE )=75.562 | | 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= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-22460.101 grad(E)=0.607 E(BOND)=723.153 E(ANGL)=240.787 | | E(DIHE)=2845.097 E(IMPR)=52.470 E(VDW )=2061.498 E(ELEC)=-28465.086 | | E(HARM)=0.000 E(CDIH)=6.401 E(NCS )=0.000 E(NOE )=75.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-22460.679 grad(E)=0.423 E(BOND)=723.575 E(ANGL)=241.021 | | E(DIHE)=2844.946 E(IMPR)=52.483 E(VDW )=2061.805 E(ELEC)=-28466.422 | | E(HARM)=0.000 E(CDIH)=6.391 E(NCS )=0.000 E(NOE )=75.523 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-22460.684 grad(E)=0.463 E(BOND)=723.635 E(ANGL)=241.054 | | E(DIHE)=2844.931 E(IMPR)=52.515 E(VDW )=2061.839 E(ELEC)=-28466.565 | | E(HARM)=0.000 E(CDIH)=6.391 E(NCS )=0.000 E(NOE )=75.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-22461.194 grad(E)=0.365 E(BOND)=723.477 E(ANGL)=240.832 | | E(DIHE)=2844.865 E(IMPR)=52.519 E(VDW )=2062.026 E(ELEC)=-28466.768 | | E(HARM)=0.000 E(CDIH)=6.373 E(NCS )=0.000 E(NOE )=75.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0002 ----------------------- | Etotal =-22461.362 grad(E)=0.561 E(BOND)=723.421 E(ANGL)=240.679 | | E(DIHE)=2844.803 E(IMPR)=52.676 E(VDW )=2062.220 E(ELEC)=-28466.965 | | E(HARM)=0.000 E(CDIH)=6.360 E(NCS )=0.000 E(NOE )=75.445 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-22461.730 grad(E)=0.770 E(BOND)=723.105 E(ANGL)=240.416 | | E(DIHE)=2844.798 E(IMPR)=52.723 E(VDW )=2062.493 E(ELEC)=-28467.013 | | E(HARM)=0.000 E(CDIH)=6.339 E(NCS )=0.000 E(NOE )=75.409 | | 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= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-22461.827 grad(E)=0.496 E(BOND)=723.167 E(ANGL)=240.474 | | E(DIHE)=2844.799 E(IMPR)=52.563 E(VDW )=2062.405 E(ELEC)=-28467.000 | | E(HARM)=0.000 E(CDIH)=6.344 E(NCS )=0.000 E(NOE )=75.420 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-22462.350 grad(E)=0.331 E(BOND)=723.067 E(ANGL)=240.537 | | E(DIHE)=2844.829 E(IMPR)=52.333 E(VDW )=2062.528 E(ELEC)=-28467.400 | | E(HARM)=0.000 E(CDIH)=6.331 E(NCS )=0.000 E(NOE )=75.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-22462.500 grad(E)=0.434 E(BOND)=723.078 E(ANGL)=240.657 | | E(DIHE)=2844.859 E(IMPR)=52.260 E(VDW )=2062.645 E(ELEC)=-28467.753 | | E(HARM)=0.000 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=75.431 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-22463.098 grad(E)=0.395 E(BOND)=723.192 E(ANGL)=241.001 | | E(DIHE)=2844.837 E(IMPR)=52.123 E(VDW )=2062.803 E(ELEC)=-28468.852 | | E(HARM)=0.000 E(CDIH)=6.310 E(NCS )=0.000 E(NOE )=75.488 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-22463.111 grad(E)=0.457 E(BOND)=723.236 E(ANGL)=241.076 | | E(DIHE)=2844.834 E(IMPR)=52.145 E(VDW )=2062.832 E(ELEC)=-28469.040 | | E(HARM)=0.000 E(CDIH)=6.308 E(NCS )=0.000 E(NOE )=75.499 | | 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-22463.636 grad(E)=0.595 E(BOND)=722.997 E(ANGL)=241.068 | | E(DIHE)=2844.914 E(IMPR)=52.079 E(VDW )=2063.016 E(ELEC)=-28469.587 | | E(HARM)=0.000 E(CDIH)=6.274 E(NCS )=0.000 E(NOE )=75.603 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-22463.647 grad(E)=0.518 E(BOND)=723.008 E(ANGL)=241.057 | | E(DIHE)=2844.904 E(IMPR)=52.045 E(VDW )=2062.992 E(ELEC)=-28469.520 | | E(HARM)=0.000 E(CDIH)=6.277 E(NCS )=0.000 E(NOE )=75.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-22464.093 grad(E)=0.537 E(BOND)=722.647 E(ANGL)=240.782 | | E(DIHE)=2844.865 E(IMPR)=52.093 E(VDW )=2063.226 E(ELEC)=-28469.645 | | E(HARM)=0.000 E(CDIH)=6.251 E(NCS )=0.000 E(NOE )=75.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-22464.106 grad(E)=0.456 E(BOND)=722.683 E(ANGL)=240.811 | | E(DIHE)=2844.871 E(IMPR)=52.039 E(VDW )=2063.191 E(ELEC)=-28469.628 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=75.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-22464.558 grad(E)=0.396 E(BOND)=722.360 E(ANGL)=240.515 | | E(DIHE)=2844.764 E(IMPR)=52.044 E(VDW )=2063.365 E(ELEC)=-28469.588 | | E(HARM)=0.000 E(CDIH)=6.254 E(NCS )=0.000 E(NOE )=75.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-22464.585 grad(E)=0.501 E(BOND)=722.285 E(ANGL)=240.438 | | E(DIHE)=2844.732 E(IMPR)=52.112 E(VDW )=2063.422 E(ELEC)=-28469.574 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=75.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-22465.001 grad(E)=0.503 E(BOND)=722.338 E(ANGL)=240.359 | | E(DIHE)=2844.555 E(IMPR)=52.053 E(VDW )=2063.651 E(ELEC)=-28470.037 | | E(HARM)=0.000 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=75.801 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-22465.008 grad(E)=0.441 E(BOND)=722.321 E(ANGL)=240.362 | | E(DIHE)=2844.576 E(IMPR)=52.023 E(VDW )=2063.624 E(ELEC)=-28469.984 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=75.794 | | E(COUP)=0.000 E(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 =-22465.446 grad(E)=0.344 E(BOND)=722.688 E(ANGL)=240.491 | | E(DIHE)=2844.409 E(IMPR)=51.997 E(VDW )=2063.766 E(ELEC)=-28470.892 | | E(HARM)=0.000 E(CDIH)=6.286 E(NCS )=0.000 E(NOE )=75.808 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-22465.508 grad(E)=0.470 E(BOND)=722.936 E(ANGL)=240.592 | | E(DIHE)=2844.320 E(IMPR)=52.074 E(VDW )=2063.847 E(ELEC)=-28471.386 | | E(HARM)=0.000 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=75.816 | | 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= 0.0002 ----------------------- | Etotal =-22465.854 grad(E)=0.607 E(BOND)=723.471 E(ANGL)=240.661 | | E(DIHE)=2844.117 E(IMPR)=52.244 E(VDW )=2064.078 E(ELEC)=-28472.513 | | E(HARM)=0.000 E(CDIH)=6.278 E(NCS )=0.000 E(NOE )=75.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-22465.890 grad(E)=0.450 E(BOND)=723.323 E(ANGL)=240.631 | | E(DIHE)=2844.164 E(IMPR)=52.124 E(VDW )=2064.022 E(ELEC)=-28472.247 | | E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=75.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-22466.335 grad(E)=0.316 E(BOND)=723.425 E(ANGL)=240.411 | | E(DIHE)=2844.108 E(IMPR)=52.061 E(VDW )=2064.194 E(ELEC)=-28472.565 | | E(HARM)=0.000 E(CDIH)=6.249 E(NCS )=0.000 E(NOE )=75.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-22466.377 grad(E)=0.402 E(BOND)=723.506 E(ANGL)=240.342 | | E(DIHE)=2844.086 E(IMPR)=52.110 E(VDW )=2064.267 E(ELEC)=-28472.695 | | E(HARM)=0.000 E(CDIH)=6.237 E(NCS )=0.000 E(NOE )=75.770 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-22466.860 grad(E)=0.332 E(BOND)=723.480 E(ANGL)=239.981 | | E(DIHE)=2844.020 E(IMPR)=52.057 E(VDW )=2064.399 E(ELEC)=-28472.712 | | E(HARM)=0.000 E(CDIH)=6.227 E(NCS )=0.000 E(NOE )=75.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-22466.892 grad(E)=0.418 E(BOND)=723.510 E(ANGL)=239.885 | | E(DIHE)=2843.999 E(IMPR)=52.098 E(VDW )=2064.445 E(ELEC)=-28472.716 | | E(HARM)=0.000 E(CDIH)=6.225 E(NCS )=0.000 E(NOE )=75.661 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-22467.193 grad(E)=0.720 E(BOND)=723.673 E(ANGL)=239.803 | | E(DIHE)=2843.930 E(IMPR)=52.264 E(VDW )=2064.551 E(ELEC)=-28473.204 | | E(HARM)=0.000 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=75.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-22467.256 grad(E)=0.493 E(BOND)=723.597 E(ANGL)=239.810 | | E(DIHE)=2843.950 E(IMPR)=52.115 E(VDW )=2064.517 E(ELEC)=-28473.061 | | E(HARM)=0.000 E(CDIH)=6.258 E(NCS )=0.000 E(NOE )=75.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-22467.698 grad(E)=0.329 E(BOND)=723.801 E(ANGL)=240.002 | | E(DIHE)=2843.934 E(IMPR)=51.930 E(VDW )=2064.637 E(ELEC)=-28473.753 | | E(HARM)=0.000 E(CDIH)=6.304 E(NCS )=0.000 E(NOE )=75.446 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-22467.720 grad(E)=0.392 E(BOND)=723.883 E(ANGL)=240.071 | | E(DIHE)=2843.931 E(IMPR)=51.931 E(VDW )=2064.672 E(ELEC)=-28473.942 | | E(HARM)=0.000 E(CDIH)=6.318 E(NCS )=0.000 E(NOE )=75.415 | | 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 =-22468.108 grad(E)=0.347 E(BOND)=723.779 E(ANGL)=240.274 | | E(DIHE)=2843.914 E(IMPR)=51.847 E(VDW )=2064.792 E(ELEC)=-28474.381 | | E(HARM)=0.000 E(CDIH)=6.327 E(NCS )=0.000 E(NOE )=75.338 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-22468.152 grad(E)=0.472 E(BOND)=723.770 E(ANGL)=240.393 | | E(DIHE)=2843.908 E(IMPR)=51.875 E(VDW )=2064.851 E(ELEC)=-28474.585 | | E(HARM)=0.000 E(CDIH)=6.334 E(NCS )=0.000 E(NOE )=75.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-22468.407 grad(E)=0.583 E(BOND)=723.412 E(ANGL)=240.464 | | E(DIHE)=2843.848 E(IMPR)=51.942 E(VDW )=2065.018 E(ELEC)=-28474.651 | | E(HARM)=0.000 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=75.220 | | 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-22468.459 grad(E)=0.388 E(BOND)=723.494 E(ANGL)=240.429 | | E(DIHE)=2843.865 E(IMPR)=51.836 E(VDW )=2064.968 E(ELEC)=-28474.633 | | E(HARM)=0.000 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=75.244 | | 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= 197 ------ stepsize= 0.0001 ----------------------- | Etotal =-22468.769 grad(E)=0.278 E(BOND)=723.201 E(ANGL)=240.239 | | E(DIHE)=2843.831 E(IMPR)=51.847 E(VDW )=2065.057 E(ELEC)=-28474.493 | | E(HARM)=0.000 E(CDIH)=6.332 E(NCS )=0.000 E(NOE )=75.218 | | 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= 198 ------ stepsize= 0.0002 ----------------------- | Etotal =-22468.923 grad(E)=0.367 E(BOND)=722.897 E(ANGL)=240.037 | | E(DIHE)=2843.788 E(IMPR)=51.957 E(VDW )=2065.183 E(ELEC)=-28474.300 | | E(HARM)=0.000 E(CDIH)=6.330 E(NCS )=0.000 E(NOE )=75.184 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0004 ----------------------- | Etotal =-22469.298 grad(E)=0.472 E(BOND)=722.606 E(ANGL)=240.143 | | E(DIHE)=2843.695 E(IMPR)=52.038 E(VDW )=2065.350 E(ELEC)=-28474.628 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=75.176 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-22469.303 grad(E)=0.422 E(BOND)=722.625 E(ANGL)=240.125 | | E(DIHE)=2843.704 E(IMPR)=52.006 E(VDW )=2065.332 E(ELEC)=-28474.595 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.780 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.680 E(NOE)= 23.112 NOEPRI: RMS diff. = 0.032, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.780 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.680 E(NOE)= 23.112 NOEPRI: RMS diff. = 0.032, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.780 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.680 E(NOE)= 23.112 NOEPRI: RMS diff. = 0.032, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.780 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.680 E(NOE)= 23.112 NOEPRI: RMS diff. = 0.032, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.937 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.227 E(NOE)= 2.569 ========== spectrum 1 restraint 47 ========== set-i-atoms 76 ASP HN set-j-atoms 76 ASP HB1 R= 3.352 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.212 E(NOE)= 2.237 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.387 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.247 E(NOE)= 3.043 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.302 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.222 E(NOE)= 2.456 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.555 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.205 E(NOE)= 2.099 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.780 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.680 E(NOE)= 23.112 NOEPRI: RMS diff. = 0.032, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.921 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.121 E(NOE)= 0.727 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.933 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.103 E(NOE)= 0.533 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.951 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.151 E(NOE)= 1.139 ========== 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)= 0.892 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.937 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.227 E(NOE)= 2.569 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.921 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.151 E(NOE)= 1.146 ========== spectrum 1 restraint 47 ========== set-i-atoms 76 ASP HN set-j-atoms 76 ASP HB1 R= 3.352 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.212 E(NOE)= 2.237 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.635 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.185 E(NOE)= 1.706 ========== spectrum 1 restraint 65 ========== set-i-atoms 23 THR HB set-j-atoms 24 VAL HN R= 3.249 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.109 E(NOE)= 0.593 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.387 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.247 E(NOE)= 3.043 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.232 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.122 E(NOE)= 0.746 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.552 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.102 E(NOE)= 0.523 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.457 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.157 E(NOE)= 1.238 ========== spectrum 1 restraint 161 ========== set-i-atoms 105 ASP HB2 set-j-atoms 106 LYS HN R= 3.642 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.122 E(NOE)= 0.749 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.553 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.103 E(NOE)= 0.533 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.463 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.193 E(NOE)= 1.862 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.863 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.103 E(NOE)= 0.530 ========== spectrum 1 restraint 198 ========== set-i-atoms 114 GLU HA set-j-atoms 117 SER HN R= 3.246 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.106 E(NOE)= 0.557 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.277 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.107 E(NOE)= 0.571 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.566 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.146 E(NOE)= 1.066 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.946 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.176 E(NOE)= 1.549 ========== spectrum 1 restraint 342 ========== set-i-atoms 111 LYS HN set-j-atoms 111 LYS HG1 R= 4.459 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.139 E(NOE)= 0.962 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.577 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.107 E(NOE)= 0.569 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.538 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.118 E(NOE)= 0.693 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.483 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.123 E(NOE)= 0.751 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.562 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.142 E(NOE)= 1.013 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.476 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.176 E(NOE)= 1.554 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.409 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.109 E(NOE)= 0.598 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.580 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.130 E(NOE)= 0.839 ========== spectrum 1 restraint 743 ========== 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)= 1.262 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.339 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.129 E(NOE)= 0.833 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.411 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.171 E(NOE)= 1.469 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.535 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.115 E(NOE)= 0.659 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.302 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.222 E(NOE)= 2.456 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.555 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.205 E(NOE)= 2.099 ========== spectrum 1 restraint 1394 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.708 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.138 E(NOE)= 0.948 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.780 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.680 E(NOE)= 23.112 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.239 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.139 E(NOE)= 0.970 NOEPRI: RMS diff. = 0.032, #(violat.> 0.1)= 38 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.1)= 38 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 38.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.320032E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.749 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.748978 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 CA | 17 C ) 1.473 1.525 -0.052 0.667 250.000 ( 17 C | 18 N ) 1.264 1.329 -0.065 1.063 250.000 ( 21 N | 21 CA ) 1.407 1.458 -0.051 0.638 250.000 ( 76 N | 76 CA ) 1.400 1.458 -0.058 0.847 250.000 ( 97 N | 97 CA ) 1.403 1.458 -0.055 0.768 250.000 ( 105 C | 106 N ) 1.260 1.329 -0.069 1.197 250.000 ( 111 N | 111 CA ) 1.402 1.458 -0.056 0.779 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189252E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 9 CB | 9 CA | 9 C ) 115.978 110.109 5.869 2.623 250.000 ( 23 HB | 23 CB | 23 OG1 ) 114.001 108.693 5.308 0.429 50.000 ( 31 HN | 31 N | 31 CA ) 113.641 119.237 -5.595 0.477 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.712 109.283 -5.571 0.473 50.000 ( 30 C | 31 N | 31 HN ) 124.592 119.249 5.343 0.435 50.000 ( 38 HN | 38 N | 38 CA ) 113.340 119.237 -5.897 0.530 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.584 108.724 -6.139 0.574 50.000 ( 38 HG2 | 38 CG | 38 CD ) 113.799 108.724 5.076 0.392 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.848 108.693 5.155 0.405 50.000 ( 54 HH21| 54 NH2 | 54 HH22) 114.485 120.002 -5.517 0.464 50.000 ( 74 N | 74 CA | 74 C ) 103.906 111.140 -7.234 3.985 250.000 ( 74 CA | 74 CB | 74 CG ) 120.479 114.059 6.420 3.139 250.000 ( 74 CB | 74 CG | 74 CD ) 116.463 111.312 5.151 2.021 250.000 ( 76 HN | 76 N | 76 CA ) 112.935 119.237 -6.302 0.605 50.000 ( 80 HN | 80 N | 80 CA ) 113.460 119.237 -5.777 0.508 50.000 ( 94 CA | 94 CB | 94 HB ) 103.097 108.278 -5.180 0.409 50.000 ( 97 HN | 97 N | 97 CA ) 114.070 119.237 -5.167 0.407 50.000 ( 98 CB | 98 CA | 98 C ) 115.179 110.109 5.070 1.957 250.000 ( 99 CE | 99 NZ | 99 HZ1 ) 114.709 109.469 5.240 0.418 50.000 ( 121 CA | 121 CB | 121 HB1 ) 101.964 109.283 -7.319 0.816 50.000 ( 123 HN | 123 N | 123 CA ) 111.577 119.237 -7.659 0.894 50.000 ( 123 CA | 123 CB | 123 HB2 ) 103.630 109.283 -5.653 0.487 50.000 ( 122 C | 123 N | 123 HN ) 125.992 119.249 6.743 0.693 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 23 RMS deviation= 1.042 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04233 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 23.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) 173.136 180.000 6.864 1.435 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -174.509 180.000 -5.491 0.918 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 173.867 180.000 6.133 1.146 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 171.003 180.000 8.997 2.466 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -172.165 180.000 -7.835 1.870 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 172.249 180.000 7.751 1.830 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -174.115 180.000 -5.885 1.055 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 7 RMS deviation= 1.112 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.11222 (real) X-PLOR> evaluate ($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 true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4143 atoms have been selected out of 6103 SELRPN: 4143 atoms have been selected out of 6103 SELRPN: 4143 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 6103 SELRPN: 1960 atoms have been selected out of 6103 SELRPN: 1960 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12429 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22629.593 grad(E)=2.565 E(BOND)=722.625 E(ANGL)=129.897 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2065.332 E(ELEC)=-28474.595 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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 806573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.3846 ----------------------- | Etotal =5671.343 grad(E)=115.947 E(BOND)=10690.318 E(ANGL)=18397.629 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2623.443 E(ELEC)=-28967.195 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 3 ------ stepsize= 0.0007 ----------------------- | Etotal =-22629.680 grad(E)=2.567 E(BOND)=723.202 E(ANGL)=130.310 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2065.227 E(ELEC)=-28475.567 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-22629.831 grad(E)=2.566 E(BOND)=723.227 E(ANGL)=130.182 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2065.107 E(ELEC)=-28475.496 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 5 ------ stepsize= 0.0009 ----------------------- | Etotal =-22630.004 grad(E)=2.573 E(BOND)=723.451 E(ANGL)=129.894 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2064.801 E(ELEC)=-28475.298 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-22630.550 grad(E)=2.568 E(BOND)=723.385 E(ANGL)=129.796 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2064.505 E(ELEC)=-28475.385 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-22631.040 grad(E)=2.566 E(BOND)=723.638 E(ANGL)=129.669 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2064.050 E(ELEC)=-28475.544 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 8 ------ stepsize= 0.0019 ----------------------- | Etotal =-22630.713 grad(E)=2.633 E(BOND)=725.106 E(ANGL)=132.901 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2063.740 E(ELEC)=-28479.608 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-22631.145 grad(E)=2.568 E(BOND)=724.064 E(ANGL)=130.587 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2063.942 E(ELEC)=-28476.885 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-22631.313 grad(E)=2.565 E(BOND)=722.994 E(ANGL)=130.397 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2063.761 E(ELEC)=-28475.613 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-22631.416 grad(E)=2.567 E(BOND)=721.405 E(ANGL)=130.138 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2063.482 E(ELEC)=-28473.589 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 12 ------ stepsize= 0.0009 ----------------------- | Etotal =-22631.766 grad(E)=2.566 E(BOND)=720.993 E(ANGL)=129.767 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2063.174 E(ELEC)=-28472.848 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 13 ------ stepsize= 0.0026 ----------------------- | Etotal =-22632.177 grad(E)=2.582 E(BOND)=720.168 E(ANGL)=128.845 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2062.430 E(ELEC)=-28470.767 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 14 ------ stepsize= 0.0008 ----------------------- | Etotal =-22632.031 grad(E)=2.627 E(BOND)=727.751 E(ANGL)=133.540 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2061.856 E(ELEC)=-28482.326 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-22632.524 grad(E)=2.570 E(BOND)=723.519 E(ANGL)=130.732 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2062.131 E(ELEC)=-28476.055 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-22632.708 grad(E)=2.564 E(BOND)=723.225 E(ANGL)=130.173 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2061.922 E(ELEC)=-28475.176 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-22632.726 grad(E)=2.564 E(BOND)=723.145 E(ANGL)=129.940 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2061.834 E(ELEC)=-28474.793 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-22632.820 grad(E)=2.564 E(BOND)=722.957 E(ANGL)=129.819 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2061.695 E(ELEC)=-28474.439 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 19 ------ stepsize= 0.0049 ----------------------- | Etotal =-22633.234 grad(E)=2.590 E(BOND)=721.413 E(ANGL)=128.942 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2060.497 E(ELEC)=-28471.233 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-22633.841 grad(E)=2.566 E(BOND)=722.928 E(ANGL)=129.947 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2059.377 E(ELEC)=-28473.240 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-22633.876 grad(E)=2.567 E(BOND)=723.444 E(ANGL)=130.322 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2059.057 E(ELEC)=-28473.848 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-22634.035 grad(E)=2.564 E(BOND)=722.768 E(ANGL)=129.887 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2058.740 E(ELEC)=-28472.578 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-22634.063 grad(E)=2.566 E(BOND)=722.392 E(ANGL)=129.621 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2058.542 E(ELEC)=-28471.766 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-22634.214 grad(E)=2.567 E(BOND)=723.169 E(ANGL)=130.362 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2058.271 E(ELEC)=-28473.164 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-22634.220 grad(E)=2.569 E(BOND)=723.367 E(ANGL)=130.552 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2058.208 E(ELEC)=-28473.495 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-22634.420 grad(E)=2.567 E(BOND)=722.684 E(ANGL)=130.093 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2057.759 E(ELEC)=-28472.105 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-22634.436 grad(E)=2.570 E(BOND)=722.457 E(ANGL)=129.949 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2057.595 E(ELEC)=-28471.584 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-22634.775 grad(E)=2.566 E(BOND)=722.318 E(ANGL)=129.703 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2056.991 E(ELEC)=-28470.935 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 29 ------ stepsize= 0.0008 ----------------------- | Etotal =-22634.940 grad(E)=2.572 E(BOND)=722.316 E(ANGL)=129.424 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2056.227 E(ELEC)=-28470.055 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 30 ------ stepsize= 0.0010 ----------------------- | Etotal =-22635.232 grad(E)=2.575 E(BOND)=724.988 E(ANGL)=131.550 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2055.401 E(ELEC)=-28474.319 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-22635.295 grad(E)=2.568 E(BOND)=724.109 E(ANGL)=130.878 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2055.630 E(ELEC)=-28473.061 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-22635.232 grad(E)=2.583 E(BOND)=720.321 E(ANGL)=128.249 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2055.109 E(ELEC)=-28466.058 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-22635.379 grad(E)=2.564 E(BOND)=722.444 E(ANGL)=129.675 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2055.403 E(ELEC)=-28470.049 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-22635.437 grad(E)=2.564 E(BOND)=722.395 E(ANGL)=129.696 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2055.306 E(ELEC)=-28469.982 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 35 ------ stepsize= 0.0029 ----------------------- | Etotal =-22635.852 grad(E)=2.565 E(BOND)=722.017 E(ANGL)=129.908 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2054.447 E(ELEC)=-28469.372 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 36 ------ stepsize= 0.0047 ----------------------- | Etotal =-22636.115 grad(E)=2.577 E(BOND)=721.639 E(ANGL)=130.339 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2053.096 E(ELEC)=-28468.337 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 37 ------ stepsize= 0.0010 ----------------------- | Etotal =-22635.487 grad(E)=2.661 E(BOND)=721.108 E(ANGL)=130.617 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2051.100 E(ELEC)=-28465.460 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-22636.373 grad(E)=2.568 E(BOND)=721.312 E(ANGL)=130.136 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2052.367 E(ELEC)=-28467.336 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-22636.521 grad(E)=2.564 E(BOND)=721.540 E(ANGL)=129.926 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2052.180 E(ELEC)=-28467.315 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-22636.548 grad(E)=2.565 E(BOND)=721.738 E(ANGL)=129.804 | | E(DIHE)=2843.704 E(IMPR)=1.944 E(VDW )=2052.062 E(ELEC)=-28467.300 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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 | ------------------------------------------------------------------------------- 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 6103 X-PLOR> vector do (refx=x) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 6103 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 6103 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 6103 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 6103 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 6103 SELRPN: 0 atoms have been selected out of 6103 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18309 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15181 exclusions, 5043 interactions(1-4) and 10138 GB exclusions NBONDS: found 806500 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 =-24911.511 grad(E)=2.273 E(BOND)=721.738 E(ANGL)=129.804 | | E(DIHE)=568.741 E(IMPR)=1.944 E(VDW )=2052.062 E(ELEC)=-28467.300 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=75.177 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24920.648 grad(E)=1.922 E(BOND)=718.096 E(ANGL)=130.335 | | E(DIHE)=569.028 E(IMPR)=2.029 E(VDW )=2050.466 E(ELEC)=-28470.987 | | E(HARM)=0.010 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=75.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24940.835 grad(E)=2.275 E(BOND)=715.270 E(ANGL)=138.579 | | E(DIHE)=570.545 E(IMPR)=2.594 E(VDW )=2043.157 E(ELEC)=-28488.646 | | E(HARM)=0.337 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=74.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24970.476 grad(E)=1.754 E(BOND)=708.180 E(ANGL)=154.383 | | E(DIHE)=571.004 E(IMPR)=4.276 E(VDW )=2033.657 E(ELEC)=-28516.391 | | E(HARM)=1.495 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=69.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24970.484 grad(E)=1.785 E(BOND)=708.393 E(ANGL)=154.743 | | E(DIHE)=571.013 E(IMPR)=4.312 E(VDW )=2033.511 E(ELEC)=-28516.853 | | E(HARM)=1.523 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=69.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24994.497 grad(E)=1.461 E(BOND)=704.908 E(ANGL)=159.891 | | E(DIHE)=572.347 E(IMPR)=6.432 E(VDW )=2022.882 E(ELEC)=-28533.036 | | E(HARM)=2.869 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=65.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-24997.968 grad(E)=2.009 E(BOND)=708.262 E(ANGL)=165.096 | | E(DIHE)=573.163 E(IMPR)=7.931 E(VDW )=2017.450 E(ELEC)=-28542.081 | | E(HARM)=3.936 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=63.898 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-25010.933 grad(E)=2.395 E(BOND)=715.889 E(ANGL)=177.055 | | E(DIHE)=574.558 E(IMPR)=13.179 E(VDW )=2000.942 E(ELEC)=-28565.670 | | E(HARM)=7.908 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=60.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-25016.112 grad(E)=1.442 E(BOND)=706.749 E(ANGL)=171.397 | | E(DIHE)=574.041 E(IMPR)=11.151 E(VDW )=2006.311 E(ELEC)=-28557.515 | | E(HARM)=6.300 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=61.276 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-25029.011 grad(E)=1.082 E(BOND)=704.864 E(ANGL)=171.905 | | E(DIHE)=574.235 E(IMPR)=12.850 E(VDW )=2002.428 E(ELEC)=-28564.794 | | E(HARM)=7.576 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=59.506 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-25031.094 grad(E)=1.477 E(BOND)=707.028 E(ANGL)=173.279 | | E(DIHE)=574.365 E(IMPR)=13.968 E(VDW )=2000.297 E(ELEC)=-28569.110 | | E(HARM)=8.465 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=58.507 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-25040.545 grad(E)=1.720 E(BOND)=707.596 E(ANGL)=176.743 | | E(DIHE)=575.067 E(IMPR)=17.371 E(VDW )=1996.851 E(ELEC)=-28583.498 | | E(HARM)=11.344 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=55.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-25041.975 grad(E)=1.200 E(BOND)=704.803 E(ANGL)=175.011 | | E(DIHE)=574.869 E(IMPR)=16.397 E(VDW )=1997.674 E(ELEC)=-28579.637 | | E(HARM)=10.484 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=56.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-25051.762 grad(E)=0.973 E(BOND)=702.635 E(ANGL)=175.560 | | E(DIHE)=574.749 E(IMPR)=18.153 E(VDW )=1997.214 E(ELEC)=-28590.066 | | E(HARM)=12.099 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=55.924 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-25053.289 grad(E)=1.353 E(BOND)=703.816 E(ANGL)=176.834 | | E(DIHE)=574.692 E(IMPR)=19.241 E(VDW )=1997.082 E(ELEC)=-28596.113 | | E(HARM)=13.161 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=55.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-25062.103 grad(E)=1.432 E(BOND)=702.817 E(ANGL)=177.489 | | E(DIHE)=574.982 E(IMPR)=21.997 E(VDW )=1998.004 E(ELEC)=-28612.252 | | E(HARM)=16.373 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=55.930 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-25062.589 grad(E)=1.137 E(BOND)=701.664 E(ANGL)=176.946 | | E(DIHE)=574.922 E(IMPR)=21.460 E(VDW )=1997.769 E(ELEC)=-28609.268 | | E(HARM)=15.721 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=55.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-25070.737 grad(E)=0.909 E(BOND)=700.693 E(ANGL)=175.824 | | E(DIHE)=575.097 E(IMPR)=22.870 E(VDW )=1998.154 E(ELEC)=-28619.320 | | E(HARM)=17.741 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=56.001 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-25071.301 grad(E)=1.146 E(BOND)=701.688 E(ANGL)=175.922 | | E(DIHE)=575.162 E(IMPR)=23.379 E(VDW )=1998.351 E(ELEC)=-28622.751 | | E(HARM)=18.497 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=56.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-25077.534 grad(E)=1.323 E(BOND)=704.108 E(ANGL)=178.088 | | E(DIHE)=575.413 E(IMPR)=25.242 E(VDW )=1997.832 E(ELEC)=-28638.654 | | E(HARM)=21.844 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=55.978 | | 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= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-25078.086 grad(E)=1.002 E(BOND)=702.250 E(ANGL)=177.253 | | E(DIHE)=575.351 E(IMPR)=24.811 E(VDW )=1997.902 E(ELEC)=-28635.121 | | E(HARM)=21.050 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=55.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-25085.030 grad(E)=0.776 E(BOND)=700.494 E(ANGL)=178.248 | | E(DIHE)=575.706 E(IMPR)=25.643 E(VDW )=1996.192 E(ELEC)=-28642.800 | | E(HARM)=23.113 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=55.948 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-25085.939 grad(E)=1.058 E(BOND)=701.113 E(ANGL)=179.400 | | E(DIHE)=575.898 E(IMPR)=26.100 E(VDW )=1995.392 E(ELEC)=-28646.761 | | E(HARM)=24.271 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=55.948 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-25092.301 grad(E)=1.255 E(BOND)=700.322 E(ANGL)=182.508 | | E(DIHE)=576.363 E(IMPR)=26.895 E(VDW )=1992.117 E(ELEC)=-28656.299 | | E(HARM)=27.544 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=56.153 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-25092.517 grad(E)=1.053 E(BOND)=699.674 E(ANGL)=181.784 | | E(DIHE)=576.288 E(IMPR)=26.762 E(VDW )=1992.588 E(ELEC)=-28654.830 | | E(HARM)=27.002 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=56.113 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-25098.552 grad(E)=0.998 E(BOND)=698.463 E(ANGL)=184.176 | | E(DIHE)=577.139 E(IMPR)=27.386 E(VDW )=1989.416 E(ELEC)=-28663.108 | | E(HARM)=29.987 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=56.220 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-25098.586 grad(E)=0.929 E(BOND)=698.274 E(ANGL)=183.914 | | E(DIHE)=577.079 E(IMPR)=27.338 E(VDW )=1989.621 E(ELEC)=-28662.536 | | E(HARM)=29.766 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=56.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-25103.191 grad(E)=0.903 E(BOND)=697.345 E(ANGL)=185.860 | | E(DIHE)=577.779 E(IMPR)=27.947 E(VDW )=1987.599 E(ELEC)=-28669.554 | | E(HARM)=32.056 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=56.150 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-25103.194 grad(E)=0.883 E(BOND)=697.297 E(ANGL)=185.794 | | E(DIHE)=577.763 E(IMPR)=27.932 E(VDW )=1987.643 E(ELEC)=-28669.391 | | E(HARM)=32.000 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=56.151 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-25107.323 grad(E)=0.799 E(BOND)=696.878 E(ANGL)=188.199 | | E(DIHE)=578.215 E(IMPR)=28.492 E(VDW )=1986.192 E(ELEC)=-28677.054 | | E(HARM)=34.012 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=55.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-25107.324 grad(E)=0.793 E(BOND)=696.856 E(ANGL)=188.171 | | E(DIHE)=578.211 E(IMPR)=28.487 E(VDW )=1986.204 E(ELEC)=-28676.988 | | E(HARM)=33.994 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=55.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-25111.167 grad(E)=0.648 E(BOND)=697.147 E(ANGL)=188.062 | | E(DIHE)=578.628 E(IMPR)=28.765 E(VDW )=1985.536 E(ELEC)=-28682.425 | | E(HARM)=35.400 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=55.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-25111.277 grad(E)=0.757 E(BOND)=697.593 E(ANGL)=188.197 | | E(DIHE)=578.713 E(IMPR)=28.829 E(VDW )=1985.417 E(ELEC)=-28683.514 | | E(HARM)=35.699 E(CDIH)=2.272 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-25114.387 grad(E)=0.876 E(BOND)=698.614 E(ANGL)=187.882 | | E(DIHE)=579.201 E(IMPR)=29.033 E(VDW )=1985.377 E(ELEC)=-28688.840 | | E(HARM)=37.150 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=55.113 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-25114.452 grad(E)=0.763 E(BOND)=698.181 E(ANGL)=187.827 | | E(DIHE)=579.138 E(IMPR)=29.003 E(VDW )=1985.373 E(ELEC)=-28688.170 | | E(HARM)=36.957 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=55.160 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-25118.000 grad(E)=0.639 E(BOND)=697.412 E(ANGL)=189.106 | | E(DIHE)=579.488 E(IMPR)=29.341 E(VDW )=1985.277 E(ELEC)=-28693.440 | | E(HARM)=38.311 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=54.600 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-25118.041 grad(E)=0.714 E(BOND)=697.546 E(ANGL)=189.350 | | E(DIHE)=579.531 E(IMPR)=29.386 E(VDW )=1985.275 E(ELEC)=-28694.080 | | E(HARM)=38.486 E(CDIH)=1.928 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-25120.979 grad(E)=0.774 E(BOND)=696.869 E(ANGL)=190.339 | | E(DIHE)=579.902 E(IMPR)=29.900 E(VDW )=1984.797 E(ELEC)=-28698.496 | | E(HARM)=39.854 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=53.900 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-25120.989 grad(E)=0.730 E(BOND)=696.793 E(ANGL)=190.252 | | E(DIHE)=579.881 E(IMPR)=29.870 E(VDW )=1984.819 E(ELEC)=-28698.254 | | E(HARM)=39.774 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=53.933 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-25124.200 grad(E)=0.590 E(BOND)=695.710 E(ANGL)=190.263 | | E(DIHE)=580.294 E(IMPR)=30.387 E(VDW )=1983.906 E(ELEC)=-28701.584 | | E(HARM)=41.045 E(CDIH)=2.109 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18309 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-25165.246 grad(E)=0.653 E(BOND)=695.710 E(ANGL)=190.263 | | E(DIHE)=580.294 E(IMPR)=30.387 E(VDW )=1983.906 E(ELEC)=-28701.584 | | E(HARM)=0.000 E(CDIH)=2.109 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0013 ----------------------- | Etotal =-25160.959 grad(E)=2.053 E(BOND)=701.283 E(ANGL)=195.007 | | E(DIHE)=580.512 E(IMPR)=31.485 E(VDW )=1981.171 E(ELEC)=-28706.923 | | E(HARM)=0.098 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=54.069 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-25166.994 grad(E)=0.588 E(BOND)=695.254 E(ANGL)=191.454 | | E(DIHE)=580.365 E(IMPR)=30.760 E(VDW )=1982.935 E(ELEC)=-28703.438 | | E(HARM)=0.012 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=53.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-25169.049 grad(E)=0.431 E(BOND)=694.996 E(ANGL)=192.515 | | E(DIHE)=580.429 E(IMPR)=31.428 E(VDW )=1981.811 E(ELEC)=-28706.031 | | E(HARM)=0.048 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=53.868 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-25169.582 grad(E)=0.611 E(BOND)=695.426 E(ANGL)=193.713 | | E(DIHE)=580.484 E(IMPR)=31.989 E(VDW )=1980.910 E(ELEC)=-28708.168 | | E(HARM)=0.103 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=53.928 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-25171.960 grad(E)=0.718 E(BOND)=695.703 E(ANGL)=196.732 | | E(DIHE)=580.854 E(IMPR)=33.579 E(VDW )=1978.557 E(ELEC)=-28713.421 | | E(HARM)=0.315 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=53.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= -0.0001 ----------------------- | Etotal =-25171.974 grad(E)=0.666 E(BOND)=695.567 E(ANGL)=196.473 | | E(DIHE)=580.827 E(IMPR)=33.462 E(VDW )=1978.721 E(ELEC)=-28713.043 | | E(HARM)=0.294 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=53.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-25174.846 grad(E)=0.530 E(BOND)=694.676 E(ANGL)=200.907 | | E(DIHE)=581.186 E(IMPR)=35.196 E(VDW )=1976.035 E(ELEC)=-28719.253 | | E(HARM)=0.633 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=53.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-25174.966 grad(E)=0.638 E(BOND)=694.742 E(ANGL)=202.178 | | E(DIHE)=581.278 E(IMPR)=35.641 E(VDW )=1975.391 E(ELEC)=-28720.806 | | E(HARM)=0.744 E(CDIH)=2.142 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-25177.012 grad(E)=0.802 E(BOND)=694.744 E(ANGL)=207.118 | | E(DIHE)=581.637 E(IMPR)=37.658 E(VDW )=1973.391 E(ELEC)=-28727.982 | | E(HARM)=1.386 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=53.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-25177.158 grad(E)=0.633 E(BOND)=694.398 E(ANGL)=206.017 | | E(DIHE)=581.562 E(IMPR)=37.239 E(VDW )=1973.780 E(ELEC)=-28726.521 | | E(HARM)=1.234 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=53.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-25179.794 grad(E)=0.504 E(BOND)=694.075 E(ANGL)=208.240 | | E(DIHE)=581.890 E(IMPR)=38.756 E(VDW )=1972.950 E(ELEC)=-28732.111 | | E(HARM)=1.862 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=52.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-25179.930 grad(E)=0.621 E(BOND)=694.315 E(ANGL)=209.020 | | E(DIHE)=581.985 E(IMPR)=39.200 E(VDW )=1972.736 E(ELEC)=-28733.710 | | E(HARM)=2.074 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=52.778 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0008 ----------------------- | Etotal =-25181.975 grad(E)=0.812 E(BOND)=695.501 E(ANGL)=211.703 | | E(DIHE)=582.303 E(IMPR)=40.835 E(VDW )=1972.261 E(ELEC)=-28741.542 | | E(HARM)=3.113 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=52.236 | | 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= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-25182.090 grad(E)=0.655 E(BOND)=694.963 E(ANGL)=211.106 | | E(DIHE)=582.243 E(IMPR)=40.523 E(VDW )=1972.336 E(ELEC)=-28740.074 | | E(HARM)=2.897 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=52.334 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-25184.657 grad(E)=0.526 E(BOND)=695.011 E(ANGL)=211.986 | | E(DIHE)=582.478 E(IMPR)=41.681 E(VDW )=1972.595 E(ELEC)=-28746.224 | | E(HARM)=3.854 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=52.108 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-25184.763 grad(E)=0.628 E(BOND)=695.281 E(ANGL)=212.337 | | E(DIHE)=582.539 E(IMPR)=41.976 E(VDW )=1972.677 E(ELEC)=-28747.764 | | E(HARM)=4.123 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=52.056 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-25186.945 grad(E)=0.769 E(BOND)=695.407 E(ANGL)=212.976 | | E(DIHE)=582.946 E(IMPR)=42.871 E(VDW )=1973.480 E(ELEC)=-28754.133 | | E(HARM)=5.429 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=52.005 | | 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= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-25186.983 grad(E)=0.675 E(BOND)=695.203 E(ANGL)=212.852 | | E(DIHE)=582.899 E(IMPR)=42.766 E(VDW )=1973.381 E(ELEC)=-28753.400 | | E(HARM)=5.266 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=52.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-25189.681 grad(E)=0.538 E(BOND)=695.206 E(ANGL)=213.542 | | E(DIHE)=583.274 E(IMPR)=43.316 E(VDW )=1973.938 E(ELEC)=-28759.305 | | E(HARM)=6.544 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=51.995 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-25189.842 grad(E)=0.669 E(BOND)=695.584 E(ANGL)=213.901 | | E(DIHE)=583.393 E(IMPR)=43.496 E(VDW )=1974.135 E(ELEC)=-28761.160 | | E(HARM)=6.987 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=51.995 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-25192.821 grad(E)=0.700 E(BOND)=695.750 E(ANGL)=214.574 | | E(DIHE)=583.998 E(IMPR)=43.863 E(VDW )=1974.470 E(ELEC)=-28768.250 | | E(HARM)=8.906 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=51.982 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-25192.828 grad(E)=0.734 E(BOND)=695.849 E(ANGL)=214.634 | | E(DIHE)=584.029 E(IMPR)=43.883 E(VDW )=1974.491 E(ELEC)=-28768.609 | | E(HARM)=9.011 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=51.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-25195.861 grad(E)=0.665 E(BOND)=695.389 E(ANGL)=215.533 | | E(DIHE)=584.670 E(IMPR)=43.999 E(VDW )=1974.494 E(ELEC)=-28774.870 | | E(HARM)=11.300 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=51.990 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-25195.862 grad(E)=0.677 E(BOND)=695.412 E(ANGL)=215.560 | | E(DIHE)=584.682 E(IMPR)=44.002 E(VDW )=1974.496 E(ELEC)=-28774.983 | | E(HARM)=11.345 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=51.991 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-25198.221 grad(E)=0.627 E(BOND)=694.899 E(ANGL)=216.478 | | E(DIHE)=585.286 E(IMPR)=44.095 E(VDW )=1973.988 E(ELEC)=-28780.268 | | E(HARM)=13.538 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=51.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-25198.239 grad(E)=0.576 E(BOND)=694.816 E(ANGL)=216.366 | | E(DIHE)=585.238 E(IMPR)=44.085 E(VDW )=1974.022 E(ELEC)=-28779.851 | | E(HARM)=13.355 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=51.957 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-25200.016 grad(E)=0.491 E(BOND)=694.703 E(ANGL)=217.438 | | E(DIHE)=585.745 E(IMPR)=44.165 E(VDW )=1972.987 E(ELEC)=-28783.491 | | E(HARM)=14.869 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=51.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-25200.017 grad(E)=0.504 E(BOND)=694.725 E(ANGL)=217.476 | | E(DIHE)=585.758 E(IMPR)=44.168 E(VDW )=1972.961 E(ELEC)=-28783.587 | | E(HARM)=14.911 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=51.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-25201.204 grad(E)=0.475 E(BOND)=694.073 E(ANGL)=219.096 | | E(DIHE)=586.058 E(IMPR)=44.324 E(VDW )=1971.521 E(ELEC)=-28786.224 | | E(HARM)=16.098 E(CDIH)=1.676 E(NCS )=0.000 E(NOE )=52.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-25201.225 grad(E)=0.416 E(BOND)=694.053 E(ANGL)=218.878 | | E(DIHE)=586.023 E(IMPR)=44.304 E(VDW )=1971.684 E(ELEC)=-28785.919 | | E(HARM)=15.956 E(CDIH)=1.648 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-25202.246 grad(E)=0.347 E(BOND)=693.393 E(ANGL)=219.981 | | E(DIHE)=586.175 E(IMPR)=44.436 E(VDW )=1970.753 E(ELEC)=-28787.542 | | E(HARM)=16.603 E(CDIH)=1.711 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-25202.319 grad(E)=0.443 E(BOND)=693.346 E(ANGL)=220.422 | | E(DIHE)=586.228 E(IMPR)=44.485 E(VDW )=1970.434 E(ELEC)=-28788.110 | | E(HARM)=16.837 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=52.280 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-25203.392 grad(E)=0.423 E(BOND)=693.476 E(ANGL)=221.990 | | E(DIHE)=586.450 E(IMPR)=44.824 E(VDW )=1969.044 E(ELEC)=-28790.866 | | E(HARM)=17.679 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=52.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-25203.393 grad(E)=0.418 E(BOND)=693.467 E(ANGL)=221.970 | | E(DIHE)=586.447 E(IMPR)=44.820 E(VDW )=1969.059 E(ELEC)=-28790.834 | | E(HARM)=17.669 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=52.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-25204.405 grad(E)=0.405 E(BOND)=693.633 E(ANGL)=222.886 | | E(DIHE)=586.582 E(IMPR)=45.178 E(VDW )=1967.911 E(ELEC)=-28792.813 | | E(HARM)=18.359 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=52.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-25204.408 grad(E)=0.426 E(BOND)=693.673 E(ANGL)=222.947 | | E(DIHE)=586.589 E(IMPR)=45.198 E(VDW )=1967.849 E(ELEC)=-28792.922 | | E(HARM)=18.398 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=52.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-25205.398 grad(E)=0.378 E(BOND)=693.881 E(ANGL)=222.822 | | E(DIHE)=586.767 E(IMPR)=45.700 E(VDW )=1967.102 E(ELEC)=-28794.334 | | E(HARM)=19.026 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=52.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-25205.398 grad(E)=0.370 E(BOND)=693.864 E(ANGL)=222.820 | | E(DIHE)=586.763 E(IMPR)=45.689 E(VDW )=1967.118 E(ELEC)=-28794.303 | | E(HARM)=19.011 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=52.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-25206.090 grad(E)=0.364 E(BOND)=694.685 E(ANGL)=222.110 | | E(DIHE)=586.987 E(IMPR)=46.175 E(VDW )=1966.688 E(ELEC)=-28795.904 | | E(HARM)=19.439 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=51.990 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 6103 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 6103 atoms have been selected out of 6103 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86884 -36.48156 -25.35830 velocity [A/ps] : -0.00694 -0.01204 -0.00706 ang. mom. [amu A/ps] : 75608.68082-113909.52438 124980.46052 kin. ener. [Kcal/mol] : 0.08861 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86884 -36.48156 -25.35830 velocity [A/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)=-23394.719 E(kin)=1830.810 temperature=100.640 | | Etotal =-25225.529 grad(E)=0.387 E(BOND)=694.685 E(ANGL)=222.110 | | E(DIHE)=586.987 E(IMPR)=46.175 E(VDW )=1966.688 E(ELEC)=-28795.904 | | E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=51.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-21250.359 E(kin)=1488.731 temperature=81.836 | | Etotal =-22739.090 grad(E)=16.866 E(BOND)=1351.325 E(ANGL)=690.207 | | E(DIHE)=608.219 E(IMPR)=70.697 E(VDW )=1954.560 E(ELEC)=-27929.839 | | E(HARM)=454.971 E(CDIH)=7.341 E(NCS )=0.000 E(NOE )=53.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22155.512 E(kin)=1469.070 temperature=80.755 | | Etotal =-23624.582 grad(E)=13.107 E(BOND)=1053.147 E(ANGL)=535.298 | | E(DIHE)=596.544 E(IMPR)=59.685 E(VDW )=2014.217 E(ELEC)=-28311.771 | | E(HARM)=369.122 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=55.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=685.788 E(kin)=187.455 temperature=10.304 | | Etotal =604.187 grad(E)=2.598 E(BOND)=113.420 E(ANGL)=110.454 | | E(DIHE)=6.369 E(IMPR)=6.998 E(VDW )=51.149 E(ELEC)=323.240 | | E(HARM)=152.903 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=2.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21584.843 E(kin)=1837.796 temperature=101.024 | | Etotal =-23422.639 grad(E)=15.622 E(BOND)=1058.835 E(ANGL)=658.982 | | E(DIHE)=616.117 E(IMPR)=65.205 E(VDW )=2075.534 E(ELEC)=-28354.884 | | E(HARM)=395.050 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=58.774 | | 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)=-21351.993 E(kin)=1888.277 temperature=103.799 | | Etotal =-23240.270 grad(E)=14.907 E(BOND)=1128.101 E(ANGL)=621.822 | | E(DIHE)=615.714 E(IMPR)=73.772 E(VDW )=2019.569 E(ELEC)=-28191.735 | | E(HARM)=433.893 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=53.798 | | 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)=151.132 E(kin)=162.562 temperature=8.936 | | Etotal =226.558 grad(E)=1.917 E(BOND)=107.364 E(ANGL)=85.518 | | E(DIHE)=4.051 E(IMPR)=4.267 E(VDW )=31.338 E(ELEC)=138.590 | | E(HARM)=24.715 E(CDIH)=0.894 E(NCS )=0.000 E(NOE )=1.774 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21753.753 E(kin)=1678.673 temperature=92.277 | | Etotal =-23432.426 grad(E)=14.007 E(BOND)=1090.624 E(ANGL)=578.560 | | E(DIHE)=606.129 E(IMPR)=66.729 E(VDW )=2016.893 E(ELEC)=-28251.753 | | E(HARM)=401.508 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=54.500 | | 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 100 steps ----------------------- | E(kin)+E(total)=638.736 E(kin)=273.343 temperature=15.026 | | Etotal =495.085 grad(E)=2.454 E(BOND)=116.619 E(ANGL)=107.835 | | E(DIHE)=10.971 E(IMPR)=9.121 E(VDW )=42.501 E(ELEC)=255.828 | | E(HARM)=114.210 E(CDIH)=1.191 E(NCS )=0.000 E(NOE )=2.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21454.181 E(kin)=1878.210 temperature=103.245 | | Etotal =-23332.391 grad(E)=14.216 E(BOND)=1118.600 E(ANGL)=569.962 | | E(DIHE)=607.740 E(IMPR)=60.680 E(VDW )=2012.483 E(ELEC)=-28187.703 | | E(HARM)=425.521 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=55.953 | | 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)=-21510.821 E(kin)=1798.868 temperature=98.884 | | Etotal =-23309.689 grad(E)=14.578 E(BOND)=1124.027 E(ANGL)=595.616 | | E(DIHE)=614.314 E(IMPR)=60.023 E(VDW )=2057.233 E(ELEC)=-28248.933 | | E(HARM)=424.571 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=58.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.997 E(kin)=117.185 temperature=6.442 | | Etotal =118.806 grad(E)=1.402 E(BOND)=91.532 E(ANGL)=50.832 | | E(DIHE)=3.622 E(IMPR)=1.340 E(VDW )=24.084 E(ELEC)=50.321 | | E(HARM)=18.185 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=2.253 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21672.775 E(kin)=1718.738 temperature=94.479 | | Etotal =-23391.514 grad(E)=14.197 E(BOND)=1101.758 E(ANGL)=584.246 | | E(DIHE)=608.857 E(IMPR)=64.493 E(VDW )=2030.339 E(ELEC)=-28250.813 | | E(HARM)=409.195 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=55.755 | | 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 150 steps ----------------------- | E(kin)+E(total)=534.762 E(kin)=239.998 temperature=13.193 | | Etotal =414.076 grad(E)=2.178 E(BOND)=110.033 E(ANGL)=93.157 | | E(DIHE)=9.975 E(IMPR)=8.128 E(VDW )=41.942 E(ELEC)=210.897 | | E(HARM)=94.469 E(CDIH)=1.197 E(NCS )=0.000 E(NOE )=2.798 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 807282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21572.632 E(kin)=1783.260 temperature=98.026 | | Etotal =-23355.892 grad(E)=14.522 E(BOND)=1089.200 E(ANGL)=605.035 | | E(DIHE)=602.588 E(IMPR)=67.580 E(VDW )=2003.883 E(ELEC)=-28217.187 | | E(HARM)=426.397 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=61.630 | | 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)=-21538.198 E(kin)=1838.508 temperature=101.063 | | Etotal =-23376.706 grad(E)=14.515 E(BOND)=1094.648 E(ANGL)=588.260 | | E(DIHE)=605.775 E(IMPR)=66.749 E(VDW )=2027.245 E(ELEC)=-28234.478 | | E(HARM)=412.667 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=57.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.009 E(kin)=79.946 temperature=4.395 | | Etotal =74.010 grad(E)=0.700 E(BOND)=69.650 E(ANGL)=26.217 | | E(DIHE)=2.767 E(IMPR)=2.605 E(VDW )=10.564 E(ELEC)=45.576 | | E(HARM)=9.976 E(CDIH)=0.751 E(NCS )=0.000 E(NOE )=1.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21639.131 E(kin)=1748.681 temperature=96.125 | | Etotal =-23387.812 grad(E)=14.277 E(BOND)=1099.981 E(ANGL)=585.249 | | E(DIHE)=608.087 E(IMPR)=65.057 E(VDW )=2029.566 E(ELEC)=-28246.729 | | E(HARM)=410.063 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=56.197 | | 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 200 steps ----------------------- | E(kin)+E(total)=467.061 E(kin)=217.914 temperature=11.979 | | Etotal =360.562 grad(E)=1.923 E(BOND)=101.503 E(ANGL)=81.752 | | E(DIHE)=8.850 E(IMPR)=7.224 E(VDW )=36.730 E(ELEC)=184.194 | | E(HARM)=81.978 E(CDIH)=1.107 E(NCS )=0.000 E(NOE )=2.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.87136 -36.47984 -25.35918 velocity [A/ps] : 0.00433 -0.00250 0.00174 ang. mom. [amu A/ps] : -89738.96503 -48001.69589 16978.02814 kin. ener. [Kcal/mol] : 0.01020 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: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.87136 -36.47984 -25.35918 velocity [A/ps] : 0.00353 0.01060 -0.01390 ang. mom. [amu A/ps] : 223790.77339 49346.80903 -16910.71714 kin. ener. [Kcal/mol] : 0.11597 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.87136 -36.47984 -25.35918 velocity [A/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)=-20149.905 E(kin)=3632.383 temperature=199.672 | | Etotal =-23782.289 grad(E)=14.153 E(BOND)=1089.200 E(ANGL)=605.035 | | E(DIHE)=602.588 E(IMPR)=67.580 E(VDW )=2003.883 E(ELEC)=-28217.187 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=61.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17470.323 E(kin)=3360.557 temperature=184.730 | | Etotal =-20830.880 grad(E)=22.861 E(BOND)=1864.895 E(ANGL)=1122.556 | | E(DIHE)=618.967 E(IMPR)=81.076 E(VDW )=2013.635 E(ELEC)=-27465.381 | | E(HARM)=856.384 E(CDIH)=10.713 E(NCS )=0.000 E(NOE )=66.275 | | 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)=-18571.142 E(kin)=3196.487 temperature=175.711 | | Etotal =-21767.630 grad(E)=20.226 E(BOND)=1567.449 E(ANGL)=933.102 | | E(DIHE)=611.555 E(IMPR)=77.765 E(VDW )=2039.511 E(ELEC)=-27789.830 | | E(HARM)=721.794 E(CDIH)=8.225 E(NCS )=0.000 E(NOE )=62.798 | | 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)=871.494 E(kin)=225.185 temperature=12.378 | | Etotal =748.635 grad(E)=1.747 E(BOND)=138.670 E(ANGL)=118.211 | | E(DIHE)=5.955 E(IMPR)=5.157 E(VDW )=54.540 E(ELEC)=306.876 | | E(HARM)=287.970 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=4.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17799.924 E(kin)=3683.611 temperature=202.488 | | Etotal =-21483.536 grad(E)=21.945 E(BOND)=1655.303 E(ANGL)=1041.998 | | E(DIHE)=633.366 E(IMPR)=75.320 E(VDW )=2144.133 E(ELEC)=-27873.853 | | E(HARM)=772.039 E(CDIH)=7.685 E(NCS )=0.000 E(NOE )=60.473 | | 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)=-17560.574 E(kin)=3702.500 temperature=203.526 | | Etotal =-21263.074 grad(E)=21.832 E(BOND)=1701.132 E(ANGL)=1024.099 | | E(DIHE)=627.451 E(IMPR)=81.150 E(VDW )=2059.547 E(ELEC)=-27625.686 | | E(HARM)=797.965 E(CDIH)=8.854 E(NCS )=0.000 E(NOE )=62.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.096 E(kin)=131.971 temperature=7.254 | | Etotal =210.846 grad(E)=0.979 E(BOND)=115.062 E(ANGL)=70.965 | | E(DIHE)=4.905 E(IMPR)=4.357 E(VDW )=47.153 E(ELEC)=163.588 | | E(HARM)=30.422 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=3.954 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18065.858 E(kin)=3449.494 temperature=189.619 | | Etotal =-21515.352 grad(E)=21.029 E(BOND)=1634.290 E(ANGL)=978.600 | | E(DIHE)=619.503 E(IMPR)=79.458 E(VDW )=2049.529 E(ELEC)=-27707.758 | | E(HARM)=759.880 E(CDIH)=8.540 E(NCS )=0.000 E(NOE )=62.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=803.852 E(kin)=313.169 temperature=17.215 | | Etotal =605.061 grad(E)=1.628 E(BOND)=143.882 E(ANGL)=107.587 | | E(DIHE)=9.640 E(IMPR)=5.065 E(VDW )=51.955 E(ELEC)=259.235 | | E(HARM)=208.271 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=4.096 | | 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 806651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17597.483 E(kin)=3531.525 temperature=194.128 | | Etotal =-21129.007 grad(E)=22.167 E(BOND)=1750.841 E(ANGL)=1062.755 | | E(DIHE)=631.225 E(IMPR)=83.604 E(VDW )=2033.945 E(ELEC)=-27589.704 | | E(HARM)=833.468 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=58.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17735.748 E(kin)=3600.047 temperature=197.895 | | Etotal =-21335.795 grad(E)=21.560 E(BOND)=1679.202 E(ANGL)=1020.851 | | E(DIHE)=633.937 E(IMPR)=81.086 E(VDW )=2059.089 E(ELEC)=-27675.288 | | E(HARM)=798.436 E(CDIH)=7.462 E(NCS )=0.000 E(NOE )=59.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.105 E(kin)=99.418 temperature=5.465 | | Etotal =129.477 grad(E)=0.861 E(BOND)=91.122 E(ANGL)=51.294 | | E(DIHE)=1.126 E(IMPR)=2.925 E(VDW )=25.050 E(ELEC)=76.100 | | E(HARM)=25.842 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=3.560 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17955.821 E(kin)=3499.678 temperature=192.377 | | Etotal =-21455.499 grad(E)=21.206 E(BOND)=1649.261 E(ANGL)=992.684 | | E(DIHE)=624.314 E(IMPR)=80.000 E(VDW )=2052.716 E(ELEC)=-27696.935 | | E(HARM)=772.732 E(CDIH)=8.180 E(NCS )=0.000 E(NOE )=61.548 | | 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 150 steps ----------------------- | E(kin)+E(total)=675.751 E(kin)=271.505 temperature=14.925 | | Etotal =506.773 grad(E)=1.441 E(BOND)=130.451 E(ANGL)=94.818 | | E(DIHE)=10.424 E(IMPR)=4.532 E(VDW )=45.045 E(ELEC)=216.718 | | E(HARM)=171.670 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=4.201 | | 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 806667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17820.328 E(kin)=3873.718 temperature=212.938 | | Etotal =-21694.046 grad(E)=20.153 E(BOND)=1544.877 E(ANGL)=934.296 | | E(DIHE)=617.584 E(IMPR)=73.860 E(VDW )=2089.125 E(ELEC)=-27800.667 | | E(HARM)=773.383 E(CDIH)=6.819 E(NCS )=0.000 E(NOE )=66.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17674.313 E(kin)=3684.002 temperature=202.510 | | Etotal =-21358.315 grad(E)=21.602 E(BOND)=1662.631 E(ANGL)=1030.030 | | E(DIHE)=624.628 E(IMPR)=83.666 E(VDW )=2060.338 E(ELEC)=-27697.944 | | E(HARM)=803.171 E(CDIH)=7.852 E(NCS )=0.000 E(NOE )=67.313 | | 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)=74.013 E(kin)=79.773 temperature=4.385 | | Etotal =119.114 grad(E)=0.675 E(BOND)=102.683 E(ANGL)=42.509 | | E(DIHE)=2.797 E(IMPR)=5.054 E(VDW )=40.782 E(ELEC)=122.694 | | E(HARM)=14.649 E(CDIH)=1.024 E(NCS )=0.000 E(NOE )=6.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17885.444 E(kin)=3545.759 temperature=194.910 | | Etotal =-21431.203 grad(E)=21.305 E(BOND)=1652.603 E(ANGL)=1002.021 | | E(DIHE)=624.393 E(IMPR)=80.917 E(VDW )=2054.621 E(ELEC)=-27697.187 | | E(HARM)=780.342 E(CDIH)=8.098 E(NCS )=0.000 E(NOE )=62.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=598.922 E(kin)=251.490 temperature=13.824 | | Etotal =444.896 grad(E)=1.304 E(BOND)=124.228 E(ANGL)=86.348 | | E(DIHE)=9.136 E(IMPR)=4.931 E(VDW )=44.141 E(ELEC)=197.455 | | E(HARM)=149.434 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=5.402 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86741 -36.48002 -25.36010 velocity [A/ps] : -0.00633 -0.01599 -0.00644 ang. mom. [amu A/ps] : -80619.38076-234801.15138 173395.27031 kin. ener. [Kcal/mol] : 0.12299 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: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86741 -36.48002 -25.36010 velocity [A/ps] : 0.03126 -0.03593 -0.02255 ang. mom. [amu A/ps] : -10213.29324-222461.42081 139150.15410 kin. ener. [Kcal/mol] : 1.01247 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86741 -36.48002 -25.36010 velocity [A/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)=-17009.539 E(kin)=5457.890 temperature=300.020 | | Etotal =-22467.429 grad(E)=19.680 E(BOND)=1544.877 E(ANGL)=934.296 | | E(DIHE)=617.584 E(IMPR)=73.860 E(VDW )=2089.125 E(ELEC)=-27800.667 | | E(HARM)=0.000 E(CDIH)=6.819 E(NCS )=0.000 E(NOE )=66.676 | | 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 806125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13587.844 E(kin)=5199.483 temperature=285.816 | | Etotal =-18787.327 grad(E)=27.449 E(BOND)=2432.149 E(ANGL)=1468.265 | | E(DIHE)=631.307 E(IMPR)=93.456 E(VDW )=1991.747 E(ELEC)=-26780.647 | | E(HARM)=1303.323 E(CDIH)=7.916 E(NCS )=0.000 E(NOE )=65.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15018.082 E(kin)=4892.881 temperature=268.962 | | Etotal =-19910.963 grad(E)=25.187 E(BOND)=2072.515 E(ANGL)=1307.969 | | E(DIHE)=625.289 E(IMPR)=84.787 E(VDW )=2103.065 E(ELEC)=-27250.715 | | E(HARM)=1066.306 E(CDIH)=9.989 E(NCS )=0.000 E(NOE )=69.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1131.372 E(kin)=275.517 temperature=15.145 | | Etotal =985.264 grad(E)=1.714 E(BOND)=170.379 E(ANGL)=133.324 | | E(DIHE)=4.437 E(IMPR)=9.529 E(VDW )=114.730 E(ELEC)=416.508 | | E(HARM)=433.672 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=5.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13897.641 E(kin)=5535.671 temperature=304.296 | | Etotal =-19433.312 grad(E)=27.120 E(BOND)=2249.297 E(ANGL)=1454.834 | | E(DIHE)=653.506 E(IMPR)=92.705 E(VDW )=2181.767 E(ELEC)=-27306.615 | | E(HARM)=1162.505 E(CDIH)=10.864 E(NCS )=0.000 E(NOE )=67.825 | | 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)=-13614.514 E(kin)=5519.040 temperature=303.382 | | Etotal =-19133.553 grad(E)=27.011 E(BOND)=2257.671 E(ANGL)=1444.530 | | E(DIHE)=642.361 E(IMPR)=93.957 E(VDW )=2058.812 E(ELEC)=-26903.600 | | E(HARM)=1192.949 E(CDIH)=11.969 E(NCS )=0.000 E(NOE )=67.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.241 E(kin)=134.832 temperature=7.412 | | Etotal =224.217 grad(E)=0.832 E(BOND)=131.084 E(ANGL)=71.434 | | E(DIHE)=5.430 E(IMPR)=2.981 E(VDW )=61.367 E(ELEC)=194.569 | | E(HARM)=43.966 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=6.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14316.298 E(kin)=5205.960 temperature=286.172 | | Etotal =-19522.258 grad(E)=26.099 E(BOND)=2165.093 E(ANGL)=1376.249 | | E(DIHE)=633.825 E(IMPR)=89.372 E(VDW )=2080.938 E(ELEC)=-27077.158 | | E(HARM)=1129.628 E(CDIH)=10.979 E(NCS )=0.000 E(NOE )=68.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1069.067 E(kin)=380.872 temperature=20.937 | | Etotal =813.389 grad(E)=1.627 E(BOND)=177.979 E(ANGL)=126.891 | | E(DIHE)=9.872 E(IMPR)=8.418 E(VDW )=94.626 E(ELEC)=368.497 | | E(HARM)=314.661 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=6.069 | | 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 805790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13773.776 E(kin)=5423.132 temperature=298.110 | | Etotal =-19196.908 grad(E)=27.113 E(BOND)=2212.996 E(ANGL)=1459.480 | | E(DIHE)=639.694 E(IMPR)=93.431 E(VDW )=2201.076 E(ELEC)=-27072.664 | | E(HARM)=1187.150 E(CDIH)=13.626 E(NCS )=0.000 E(NOE )=68.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13899.196 E(kin)=5432.901 temperature=298.647 | | Etotal =-19332.098 grad(E)=26.654 E(BOND)=2228.320 E(ANGL)=1419.270 | | E(DIHE)=645.657 E(IMPR)=91.667 E(VDW )=2143.286 E(ELEC)=-27139.719 | | E(HARM)=1201.132 E(CDIH)=9.995 E(NCS )=0.000 E(NOE )=68.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.177 E(kin)=96.029 temperature=5.279 | | Etotal =125.422 grad(E)=0.717 E(BOND)=109.141 E(ANGL)=63.955 | | E(DIHE)=3.244 E(IMPR)=2.740 E(VDW )=38.686 E(ELEC)=93.637 | | E(HARM)=20.850 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=5.329 | | 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)=-14177.264 E(kin)=5281.607 temperature=290.330 | | Etotal =-19458.871 grad(E)=26.284 E(BOND)=2186.169 E(ANGL)=1390.590 | | E(DIHE)=637.769 E(IMPR)=90.137 E(VDW )=2101.721 E(ELEC)=-27098.012 | | E(HARM)=1153.463 E(CDIH)=10.651 E(NCS )=0.000 E(NOE )=68.641 | | 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 150 steps ----------------------- | E(kin)+E(total)=895.601 E(kin)=333.508 temperature=18.333 | | Etotal =674.052 grad(E)=1.416 E(BOND)=161.173 E(ANGL)=111.843 | | E(DIHE)=9.979 E(IMPR)=7.136 E(VDW )=85.627 E(ELEC)=307.114 | | E(HARM)=259.401 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=5.838 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 805718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13919.797 E(kin)=5697.525 temperature=313.193 | | Etotal =-19617.322 grad(E)=25.459 E(BOND)=2020.576 E(ANGL)=1325.800 | | E(DIHE)=637.618 E(IMPR)=97.397 E(VDW )=2127.247 E(ELEC)=-27058.428 | | E(HARM)=1148.051 E(CDIH)=13.733 E(NCS )=0.000 E(NOE )=70.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13833.571 E(kin)=5488.030 temperature=301.677 | | Etotal =-19321.601 grad(E)=26.690 E(BOND)=2220.261 E(ANGL)=1414.951 | | E(DIHE)=639.562 E(IMPR)=101.033 E(VDW )=2130.823 E(ELEC)=-27093.164 | | E(HARM)=1185.413 E(CDIH)=10.699 E(NCS )=0.000 E(NOE )=68.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.951 E(kin)=90.909 temperature=4.997 | | Etotal =101.038 grad(E)=0.692 E(BOND)=117.903 E(ANGL)=49.200 | | E(DIHE)=3.991 E(IMPR)=3.473 E(VDW )=44.080 E(ELEC)=84.031 | | E(HARM)=17.134 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=5.331 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14091.341 E(kin)=5333.213 temperature=293.167 | | Etotal =-19424.554 grad(E)=26.385 E(BOND)=2194.692 E(ANGL)=1396.680 | | E(DIHE)=638.217 E(IMPR)=92.861 E(VDW )=2108.997 E(ELEC)=-27096.800 | | E(HARM)=1161.450 E(CDIH)=10.663 E(NCS )=0.000 E(NOE )=68.686 | | 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 200 steps ----------------------- | E(kin)+E(total)=789.978 E(kin)=305.739 temperature=16.806 | | Etotal =588.936 grad(E)=1.286 E(BOND)=152.236 E(ANGL)=100.489 | | E(DIHE)=8.904 E(IMPR)=7.966 E(VDW )=78.381 E(ELEC)=269.275 | | E(HARM)=225.237 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=5.716 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86670 -36.48158 -25.35943 velocity [A/ps] : 0.01672 0.00051 0.03197 ang. mom. [amu A/ps] : 37339.26562 -56387.54628 16075.98880 kin. ener. [Kcal/mol] : 0.47470 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: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86670 -36.48158 -25.35943 velocity [A/ps] : 0.04037 0.01253 -0.01260 ang. mom. [amu A/ps] : 144113.05837 -3561.73439 228322.82316 kin. ener. [Kcal/mol] : 0.70958 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86670 -36.48158 -25.35943 velocity [A/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)=-13487.715 E(kin)=7277.658 temperature=400.053 | | Etotal =-20765.373 grad(E)=24.925 E(BOND)=2020.576 E(ANGL)=1325.800 | | E(DIHE)=637.618 E(IMPR)=97.397 E(VDW )=2127.247 E(ELEC)=-27058.428 | | E(HARM)=0.000 E(CDIH)=13.733 E(NCS )=0.000 E(NOE )=70.683 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 805449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9619.173 E(kin)=6898.111 temperature=379.189 | | Etotal =-16517.284 grad(E)=32.393 E(BOND)=3116.601 E(ANGL)=1917.915 | | E(DIHE)=653.446 E(IMPR)=121.565 E(VDW )=1972.601 E(ELEC)=-26113.659 | | E(HARM)=1725.744 E(CDIH)=20.058 E(NCS )=0.000 E(NOE )=68.445 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11302.281 E(kin)=6635.049 temperature=364.729 | | Etotal =-17937.331 grad(E)=29.698 E(BOND)=2623.350 E(ANGL)=1678.055 | | E(DIHE)=643.014 E(IMPR)=104.284 E(VDW )=2073.285 E(ELEC)=-26522.919 | | E(HARM)=1381.512 E(CDIH)=14.333 E(NCS )=0.000 E(NOE )=67.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1288.557 E(kin)=288.931 temperature=15.883 | | Etotal =1158.983 grad(E)=1.581 E(BOND)=199.359 E(ANGL)=153.865 | | E(DIHE)=5.106 E(IMPR)=9.488 E(VDW )=87.893 E(ELEC)=404.488 | | E(HARM)=577.552 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=6.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9916.371 E(kin)=7449.184 temperature=409.482 | | Etotal =-17365.554 grad(E)=31.385 E(BOND)=2844.510 E(ANGL)=1844.015 | | E(DIHE)=653.994 E(IMPR)=110.238 E(VDW )=2115.587 E(ELEC)=-26556.020 | | E(HARM)=1530.185 E(CDIH)=8.592 E(NCS )=0.000 E(NOE )=83.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9643.787 E(kin)=7340.222 temperature=403.492 | | Etotal =-16984.008 grad(E)=31.548 E(BOND)=2876.379 E(ANGL)=1856.322 | | E(DIHE)=655.189 E(IMPR)=114.709 E(VDW )=2034.052 E(ELEC)=-26190.373 | | E(HARM)=1583.775 E(CDIH)=15.356 E(NCS )=0.000 E(NOE )=70.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.684 E(kin)=130.307 temperature=7.163 | | Etotal =220.314 grad(E)=0.634 E(BOND)=157.095 E(ANGL)=66.859 | | E(DIHE)=3.065 E(IMPR)=3.653 E(VDW )=66.427 E(ELEC)=230.268 | | E(HARM)=52.096 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=7.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10473.034 E(kin)=6987.635 temperature=384.110 | | Etotal =-17460.669 grad(E)=30.623 E(BOND)=2749.865 E(ANGL)=1767.189 | | E(DIHE)=649.102 E(IMPR)=109.496 E(VDW )=2053.668 E(ELEC)=-26356.646 | | E(HARM)=1482.644 E(CDIH)=14.844 E(NCS )=0.000 E(NOE )=69.169 | | 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 100 steps ----------------------- | E(kin)+E(total)=1236.189 E(kin)=417.789 temperature=22.966 | | Etotal =960.779 grad(E)=1.519 E(BOND)=219.585 E(ANGL)=148.381 | | E(DIHE)=7.402 E(IMPR)=8.880 E(VDW )=80.335 E(ELEC)=368.732 | | E(HARM)=422.336 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=7.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9876.869 E(kin)=7055.799 temperature=387.857 | | Etotal =-16932.668 grad(E)=32.074 E(BOND)=2817.326 E(ANGL)=1889.540 | | E(DIHE)=640.008 E(IMPR)=116.141 E(VDW )=2056.790 E(ELEC)=-26141.246 | | E(HARM)=1596.144 E(CDIH)=15.595 E(NCS )=0.000 E(NOE )=77.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9985.824 E(kin)=7260.384 temperature=399.103 | | Etotal =-17246.207 grad(E)=31.144 E(BOND)=2803.599 E(ANGL)=1815.973 | | E(DIHE)=647.895 E(IMPR)=108.366 E(VDW )=2113.277 E(ELEC)=-26389.577 | | E(HARM)=1563.703 E(CDIH)=14.150 E(NCS )=0.000 E(NOE )=76.406 | | 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)=57.517 E(kin)=114.607 temperature=6.300 | | Etotal =133.996 grad(E)=0.616 E(BOND)=144.281 E(ANGL)=51.214 | | E(DIHE)=3.598 E(IMPR)=4.189 E(VDW )=23.024 E(ELEC)=113.140 | | E(HARM)=30.650 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=6.055 | | 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)=-10310.631 E(kin)=7078.551 temperature=389.108 | | Etotal =-17389.182 grad(E)=30.797 E(BOND)=2767.776 E(ANGL)=1783.450 | | E(DIHE)=648.699 E(IMPR)=109.120 E(VDW )=2073.538 E(ELEC)=-26367.623 | | E(HARM)=1509.663 E(CDIH)=14.613 E(NCS )=0.000 E(NOE )=71.581 | | 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 150 steps ----------------------- | E(kin)+E(total)=1035.678 E(kin)=370.506 temperature=20.367 | | Etotal =794.734 grad(E)=1.313 E(BOND)=199.313 E(ANGL)=126.812 | | E(DIHE)=6.416 E(IMPR)=7.662 E(VDW )=72.586 E(ELEC)=308.464 | | E(HARM)=347.398 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=7.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10001.861 E(kin)=7573.389 temperature=416.309 | | Etotal =-17575.250 grad(E)=29.912 E(BOND)=2619.233 E(ANGL)=1746.329 | | E(DIHE)=639.886 E(IMPR)=96.778 E(VDW )=2142.621 E(ELEC)=-26396.172 | | E(HARM)=1500.588 E(CDIH)=14.613 E(NCS )=0.000 E(NOE )=60.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9898.884 E(kin)=7307.927 temperature=401.717 | | Etotal =-17206.811 grad(E)=31.198 E(BOND)=2804.131 E(ANGL)=1835.335 | | E(DIHE)=640.994 E(IMPR)=111.672 E(VDW )=2119.228 E(ELEC)=-26351.245 | | E(HARM)=1545.890 E(CDIH)=15.989 E(NCS )=0.000 E(NOE )=71.195 | | 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)=51.107 E(kin)=99.051 temperature=5.445 | | Etotal =116.851 grad(E)=0.496 E(BOND)=155.541 E(ANGL)=46.013 | | E(DIHE)=3.246 E(IMPR)=6.244 E(VDW )=52.390 E(ELEC)=140.065 | | E(HARM)=21.683 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=11.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10207.694 E(kin)=7135.895 temperature=392.260 | | Etotal =-17343.589 grad(E)=30.897 E(BOND)=2776.865 E(ANGL)=1796.422 | | E(DIHE)=646.773 E(IMPR)=109.758 E(VDW )=2084.961 E(ELEC)=-26363.528 | | E(HARM)=1518.720 E(CDIH)=14.957 E(NCS )=0.000 E(NOE )=71.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=914.829 E(kin)=339.520 temperature=18.663 | | Etotal =695.235 grad(E)=1.177 E(BOND)=189.975 E(ANGL)=114.433 | | E(DIHE)=6.681 E(IMPR)=7.416 E(VDW )=70.917 E(ELEC)=276.256 | | E(HARM)=301.459 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=8.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86599 -36.48072 -25.36265 velocity [A/ps] : -0.00561 -0.02018 -0.03303 ang. mom. [amu A/ps] : 69479.42099 46837.86469 -82614.71908 kin. ener. [Kcal/mol] : 0.55773 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: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86599 -36.48072 -25.36265 velocity [A/ps] : -0.00548 0.03752 -0.00060 ang. mom. [amu A/ps] : 37798.02839 325864.79917 258036.79272 kin. ener. [Kcal/mol] : 0.52430 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86599 -36.48072 -25.36265 velocity [A/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)=-9937.753 E(kin)=9138.085 temperature=502.321 | | Etotal =-19075.838 grad(E)=29.361 E(BOND)=2619.233 E(ANGL)=1746.329 | | E(DIHE)=639.886 E(IMPR)=96.778 E(VDW )=2142.621 E(ELEC)=-26396.172 | | E(HARM)=0.000 E(CDIH)=14.613 E(NCS )=0.000 E(NOE )=60.874 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 805572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5668.148 E(kin)=8800.647 temperature=483.772 | | Etotal =-14468.795 grad(E)=36.265 E(BOND)=3535.045 E(ANGL)=2375.676 | | E(DIHE)=663.851 E(IMPR)=139.736 E(VDW )=1858.379 E(ELEC)=-25261.047 | | E(HARM)=2116.594 E(CDIH)=25.393 E(NCS )=0.000 E(NOE )=77.578 | | 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)=-7552.771 E(kin)=8390.002 temperature=461.198 | | Etotal =-15942.772 grad(E)=33.744 E(BOND)=3132.877 E(ANGL)=2142.146 | | E(DIHE)=652.781 E(IMPR)=114.522 E(VDW )=2049.046 E(ELEC)=-25838.394 | | E(HARM)=1710.013 E(CDIH)=18.976 E(NCS )=0.000 E(NOE )=75.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1437.251 E(kin)=329.640 temperature=18.120 | | Etotal =1306.097 grad(E)=1.591 E(BOND)=199.681 E(ANGL)=181.565 | | E(DIHE)=5.625 E(IMPR)=13.364 E(VDW )=158.008 E(ELEC)=428.565 | | E(HARM)=721.256 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=7.025 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 804091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5813.233 E(kin)=9108.780 temperature=500.710 | | Etotal =-14922.013 grad(E)=36.139 E(BOND)=3387.778 E(ANGL)=2488.631 | | E(DIHE)=668.742 E(IMPR)=130.906 E(VDW )=2120.148 E(ELEC)=-25763.873 | | E(HARM)=1939.124 E(CDIH)=21.134 E(NCS )=0.000 E(NOE )=85.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5667.835 E(kin)=9128.624 temperature=501.801 | | Etotal =-14796.459 grad(E)=35.634 E(BOND)=3402.252 E(ANGL)=2358.250 | | E(DIHE)=666.655 E(IMPR)=129.252 E(VDW )=2013.858 E(ELEC)=-25394.151 | | E(HARM)=1931.150 E(CDIH)=18.118 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.590 E(kin)=128.124 temperature=7.043 | | Etotal =154.046 grad(E)=0.774 E(BOND)=97.066 E(ANGL)=79.260 | | E(DIHE)=2.523 E(IMPR)=4.730 E(VDW )=104.393 E(ELEC)=173.369 | | E(HARM)=56.788 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=5.529 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6610.303 E(kin)=8759.313 temperature=481.499 | | Etotal =-15369.616 grad(E)=34.689 E(BOND)=3267.565 E(ANGL)=2250.198 | | E(DIHE)=659.718 E(IMPR)=121.887 E(VDW )=2031.452 E(ELEC)=-25616.272 | | E(HARM)=1820.581 E(CDIH)=18.547 E(NCS )=0.000 E(NOE )=76.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1386.933 E(kin)=446.016 temperature=24.517 | | Etotal =1092.391 grad(E)=1.568 E(BOND)=206.853 E(ANGL)=176.916 | | E(DIHE)=8.193 E(IMPR)=12.439 E(VDW )=135.062 E(ELEC)=395.222 | | E(HARM)=523.396 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=6.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5957.096 E(kin)=9038.794 temperature=496.863 | | Etotal =-14995.890 grad(E)=35.388 E(BOND)=3418.142 E(ANGL)=2278.900 | | E(DIHE)=661.448 E(IMPR)=124.607 E(VDW )=2170.523 E(ELEC)=-25666.368 | | E(HARM)=1925.044 E(CDIH)=19.389 E(NCS )=0.000 E(NOE )=72.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5962.893 E(kin)=9116.422 temperature=501.130 | | Etotal =-15079.315 grad(E)=35.325 E(BOND)=3366.047 E(ANGL)=2285.123 | | E(DIHE)=667.794 E(IMPR)=126.497 E(VDW )=2097.460 E(ELEC)=-25631.928 | | E(HARM)=1912.549 E(CDIH)=19.152 E(NCS )=0.000 E(NOE )=77.992 | | 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)=48.930 E(kin)=118.737 temperature=6.527 | | Etotal =111.791 grad(E)=0.741 E(BOND)=81.703 E(ANGL)=71.868 | | E(DIHE)=4.096 E(IMPR)=5.481 E(VDW )=30.435 E(ELEC)=66.087 | | E(HARM)=13.446 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=8.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6394.499 E(kin)=8878.349 temperature=488.043 | | Etotal =-15272.849 grad(E)=34.901 E(BOND)=3300.392 E(ANGL)=2261.839 | | E(DIHE)=662.410 E(IMPR)=123.423 E(VDW )=2053.455 E(ELEC)=-25621.491 | | E(HARM)=1851.237 E(CDIH)=18.749 E(NCS )=0.000 E(NOE )=77.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1173.170 E(kin)=407.012 temperature=22.373 | | Etotal =904.676 grad(E)=1.383 E(BOND)=181.399 E(ANGL)=151.192 | | E(DIHE)=8.052 E(IMPR)=10.858 E(VDW )=115.923 E(ELEC)=325.029 | | E(HARM)=429.614 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=7.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5897.768 E(kin)=9348.058 temperature=513.863 | | Etotal =-15245.826 grad(E)=34.336 E(BOND)=3226.240 E(ANGL)=2253.566 | | E(DIHE)=662.537 E(IMPR)=124.161 E(VDW )=2052.961 E(ELEC)=-25515.026 | | E(HARM)=1854.035 E(CDIH)=15.232 E(NCS )=0.000 E(NOE )=80.468 | | 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)=-5913.314 E(kin)=9093.574 temperature=499.874 | | Etotal =-15006.888 grad(E)=35.341 E(BOND)=3358.009 E(ANGL)=2312.319 | | E(DIHE)=663.945 E(IMPR)=126.157 E(VDW )=2074.836 E(ELEC)=-25558.125 | | E(HARM)=1919.807 E(CDIH)=19.537 E(NCS )=0.000 E(NOE )=76.627 | | 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)=29.427 E(kin)=100.286 temperature=5.513 | | Etotal =101.735 grad(E)=0.628 E(BOND)=87.734 E(ANGL)=70.493 | | E(DIHE)=3.896 E(IMPR)=3.074 E(VDW )=57.078 E(ELEC)=74.306 | | E(HARM)=23.147 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=5.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6274.203 E(kin)=8932.155 temperature=491.001 | | Etotal =-15206.358 grad(E)=35.011 E(BOND)=3314.796 E(ANGL)=2274.459 | | E(DIHE)=662.794 E(IMPR)=124.107 E(VDW )=2058.800 E(ELEC)=-25605.649 | | E(HARM)=1868.380 E(CDIH)=18.946 E(NCS )=0.000 E(NOE )=77.009 | | 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 200 steps ----------------------- | E(kin)+E(total)=1037.245 E(kin)=368.027 temperature=20.230 | | Etotal =793.524 grad(E)=1.253 E(BOND)=165.003 E(ANGL)=137.347 | | E(DIHE)=7.271 E(IMPR)=9.601 E(VDW )=104.780 E(ELEC)=285.247 | | E(HARM)=373.419 E(CDIH)=4.796 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/ps] : -0.06031 -0.03207 0.03055 ang. mom. [amu A/ps] : 151741.24099 5586.60252-130318.76575 kin. ener. [Kcal/mol] : 2.04201 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: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6103 SELRPN: 0 atoms have been selected out of 6103 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/ps] : -0.03238 -0.00190 0.03109 ang. mom. [amu A/ps] :-360397.67846 73218.90590-126835.05798 kin. ener. [Kcal/mol] : 0.73625 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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 15181 exclusions, 5043 interactions(1-4) and 10138 GB exclusions NBONDS: found 804264 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)=-6618.154 E(kin)=9156.635 temperature=503.340 | | Etotal =-15774.789 grad(E)=33.888 E(BOND)=3226.240 E(ANGL)=2253.566 | | E(DIHE)=1987.610 E(IMPR)=124.161 E(VDW )=2052.961 E(ELEC)=-25515.026 | | E(HARM)=0.000 E(CDIH)=15.232 E(NCS )=0.000 E(NOE )=80.468 | | 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 803945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5421.751 E(kin)=8915.748 temperature=490.099 | | Etotal =-14337.499 grad(E)=35.116 E(BOND)=3281.511 E(ANGL)=2602.671 | | E(DIHE)=1855.578 E(IMPR)=141.432 E(VDW )=1509.934 E(ELEC)=-23828.848 | | E(HARM)=0.000 E(CDIH)=16.333 E(NCS )=0.000 E(NOE )=83.889 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6089.176 E(kin)=8941.927 temperature=491.538 | | Etotal =-15031.102 grad(E)=34.334 E(BOND)=3234.064 E(ANGL)=2448.434 | | E(DIHE)=1887.145 E(IMPR)=141.726 E(VDW )=1994.425 E(ELEC)=-24849.097 | | E(HARM)=0.000 E(CDIH)=21.318 E(NCS )=0.000 E(NOE )=90.883 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=424.252 E(kin)=127.639 temperature=7.016 | | Etotal =459.997 grad(E)=0.513 E(BOND)=93.010 E(ANGL)=101.955 | | E(DIHE)=35.402 E(IMPR)=5.125 E(VDW )=231.666 E(ELEC)=546.454 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=8.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4619.973 E(kin)=8998.883 temperature=494.669 | | Etotal =-13618.856 grad(E)=36.135 E(BOND)=3294.280 E(ANGL)=2796.548 | | E(DIHE)=1842.120 E(IMPR)=181.586 E(VDW )=965.694 E(ELEC)=-22803.146 | | E(HARM)=0.000 E(CDIH)=18.798 E(NCS )=0.000 E(NOE )=85.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5012.310 E(kin)=9003.836 temperature=494.941 | | Etotal =-14016.146 grad(E)=35.268 E(BOND)=3311.779 E(ANGL)=2625.975 | | E(DIHE)=1849.041 E(IMPR)=171.257 E(VDW )=1190.639 E(ELEC)=-23273.203 | | E(HARM)=0.000 E(CDIH)=20.902 E(NCS )=0.000 E(NOE )=87.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=231.844 E(kin)=89.119 temperature=4.899 | | Etotal =249.543 grad(E)=0.571 E(BOND)=78.748 E(ANGL)=82.163 | | E(DIHE)=8.572 E(IMPR)=20.303 E(VDW )=137.561 E(ELEC)=298.077 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=6.135 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5550.743 E(kin)=8972.881 temperature=493.239 | | Etotal =-14523.624 grad(E)=34.801 E(BOND)=3272.921 E(ANGL)=2537.204 | | E(DIHE)=1868.093 E(IMPR)=156.492 E(VDW )=1592.532 E(ELEC)=-24061.150 | | E(HARM)=0.000 E(CDIH)=21.110 E(NCS )=0.000 E(NOE )=89.173 | | 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 100 steps ----------------------- | E(kin)+E(total)=637.793 E(kin)=114.346 temperature=6.286 | | Etotal =628.067 grad(E)=0.716 E(BOND)=94.530 E(ANGL)=128.269 | | E(DIHE)=32.037 E(IMPR)=20.911 E(VDW )=444.763 E(ELEC)=902.547 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=7.504 | | 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 789302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4193.913 E(kin)=8996.195 temperature=494.521 | | Etotal =-13190.108 grad(E)=36.807 E(BOND)=3371.017 E(ANGL)=2763.534 | | E(DIHE)=1854.415 E(IMPR)=180.422 E(VDW )=709.151 E(ELEC)=-22208.775 | | E(HARM)=0.000 E(CDIH)=24.720 E(NCS )=0.000 E(NOE )=115.407 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4394.910 E(kin)=9045.238 temperature=497.217 | | Etotal =-13440.148 grad(E)=35.866 E(BOND)=3383.834 E(ANGL)=2741.928 | | E(DIHE)=1865.536 E(IMPR)=182.393 E(VDW )=797.248 E(ELEC)=-22525.207 | | E(HARM)=0.000 E(CDIH)=21.301 E(NCS )=0.000 E(NOE )=92.820 | | 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)=110.675 E(kin)=74.770 temperature=4.110 | | Etotal =126.119 grad(E)=0.474 E(BOND)=55.735 E(ANGL)=65.068 | | E(DIHE)=7.870 E(IMPR)=7.197 E(VDW )=86.587 E(ELEC)=189.054 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=7.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5165.465 E(kin)=8997.000 temperature=494.565 | | Etotal =-14162.466 grad(E)=35.156 E(BOND)=3309.892 E(ANGL)=2605.445 | | E(DIHE)=1867.240 E(IMPR)=165.125 E(VDW )=1327.437 E(ELEC)=-23549.169 | | E(HARM)=0.000 E(CDIH)=21.174 E(NCS )=0.000 E(NOE )=90.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=756.404 E(kin)=108.368 temperature=5.957 | | Etotal =727.428 grad(E)=0.818 E(BOND)=98.623 E(ANGL)=147.288 | | E(DIHE)=26.577 E(IMPR)=21.398 E(VDW )=524.334 E(ELEC)=1038.857 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=7.785 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3991.154 E(kin)=9001.809 temperature=494.829 | | Etotal =-12992.962 grad(E)=36.785 E(BOND)=3473.327 E(ANGL)=2802.505 | | E(DIHE)=1872.078 E(IMPR)=176.743 E(VDW )=764.014 E(ELEC)=-22198.289 | | E(HARM)=0.000 E(CDIH)=28.080 E(NCS )=0.000 E(NOE )=88.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4088.322 E(kin)=9072.305 temperature=498.705 | | Etotal =-13160.627 grad(E)=36.174 E(BOND)=3425.147 E(ANGL)=2733.595 | | E(DIHE)=1858.545 E(IMPR)=185.112 E(VDW )=735.092 E(ELEC)=-22218.655 | | E(HARM)=0.000 E(CDIH)=22.070 E(NCS )=0.000 E(NOE )=98.467 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.652 E(kin)=88.094 temperature=4.843 | | Etotal =103.657 grad(E)=0.589 E(BOND)=69.165 E(ANGL)=70.448 | | E(DIHE)=14.687 E(IMPR)=6.470 E(VDW )=25.000 E(ELEC)=51.045 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=11.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4896.180 E(kin)=9015.826 temperature=495.600 | | Etotal =-13912.006 grad(E)=35.411 E(BOND)=3338.706 E(ANGL)=2637.483 | | E(DIHE)=1865.067 E(IMPR)=170.122 E(VDW )=1179.351 E(ELEC)=-23216.540 | | E(HARM)=0.000 E(CDIH)=21.398 E(NCS )=0.000 E(NOE )=92.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=804.647 E(kin)=108.679 temperature=5.974 | | Etotal =766.642 grad(E)=0.885 E(BOND)=104.793 E(ANGL)=143.493 | | E(DIHE)=24.451 E(IMPR)=20.706 E(VDW )=521.670 E(ELEC)=1068.641 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=9.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-4065.155 E(kin)=9060.263 temperature=498.043 | | Etotal =-13125.418 grad(E)=35.713 E(BOND)=3492.667 E(ANGL)=2680.979 | | E(DIHE)=1860.788 E(IMPR)=195.328 E(VDW )=775.271 E(ELEC)=-22254.603 | | E(HARM)=0.000 E(CDIH)=31.612 E(NCS )=0.000 E(NOE )=92.540 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4004.377 E(kin)=9103.337 temperature=500.410 | | Etotal =-13107.714 grad(E)=36.197 E(BOND)=3429.604 E(ANGL)=2765.503 | | E(DIHE)=1873.503 E(IMPR)=184.718 E(VDW )=717.608 E(ELEC)=-22193.377 | | E(HARM)=0.000 E(CDIH)=24.599 E(NCS )=0.000 E(NOE )=90.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.599 E(kin)=80.057 temperature=4.401 | | Etotal =89.753 grad(E)=0.609 E(BOND)=73.303 E(ANGL)=69.732 | | E(DIHE)=8.703 E(IMPR)=4.755 E(VDW )=29.417 E(ELEC)=45.320 | | E(HARM)=0.000 E(CDIH)=6.356 E(NCS )=0.000 E(NOE )=7.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4717.819 E(kin)=9033.328 temperature=496.562 | | Etotal =-13751.148 grad(E)=35.568 E(BOND)=3356.885 E(ANGL)=2663.087 | | E(DIHE)=1866.754 E(IMPR)=173.041 E(VDW )=1087.002 E(ELEC)=-23011.908 | | E(HARM)=0.000 E(CDIH)=22.038 E(NCS )=0.000 E(NOE )=91.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=803.335 E(kin)=109.344 temperature=6.011 | | Etotal =758.489 grad(E)=0.894 E(BOND)=105.744 E(ANGL)=141.658 | | E(DIHE)=22.468 E(IMPR)=19.535 E(VDW )=501.993 E(ELEC)=1039.954 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=9.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3974.736 E(kin)=9065.537 temperature=498.333 | | Etotal =-13040.272 grad(E)=35.789 E(BOND)=3481.785 E(ANGL)=2710.258 | | E(DIHE)=1902.604 E(IMPR)=184.381 E(VDW )=722.517 E(ELEC)=-22135.301 | | E(HARM)=0.000 E(CDIH)=16.091 E(NCS )=0.000 E(NOE )=77.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4020.509 E(kin)=9085.195 temperature=499.413 | | Etotal =-13105.704 grad(E)=36.113 E(BOND)=3419.018 E(ANGL)=2724.164 | | E(DIHE)=1872.310 E(IMPR)=184.276 E(VDW )=760.216 E(ELEC)=-22178.301 | | E(HARM)=0.000 E(CDIH)=20.611 E(NCS )=0.000 E(NOE )=92.003 | | 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)=38.178 E(kin)=79.153 temperature=4.351 | | Etotal =90.776 grad(E)=0.532 E(BOND)=68.679 E(ANGL)=60.499 | | E(DIHE)=12.186 E(IMPR)=4.491 E(VDW )=33.852 E(ELEC)=67.137 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=7.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4601.601 E(kin)=9041.973 temperature=497.037 | | Etotal =-13643.574 grad(E)=35.659 E(BOND)=3367.241 E(ANGL)=2673.266 | | E(DIHE)=1867.680 E(IMPR)=174.914 E(VDW )=1032.538 E(ELEC)=-22872.973 | | E(HARM)=0.000 E(CDIH)=21.800 E(NCS )=0.000 E(NOE )=91.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=778.181 E(kin)=106.683 temperature=5.864 | | Etotal =733.931 grad(E)=0.869 E(BOND)=103.153 E(ANGL)=133.606 | | E(DIHE)=21.207 E(IMPR)=18.409 E(VDW )=474.363 E(ELEC)=999.259 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=9.077 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3817.573 E(kin)=9142.406 temperature=502.558 | | Etotal =-12959.979 grad(E)=35.834 E(BOND)=3460.630 E(ANGL)=2656.041 | | E(DIHE)=1909.584 E(IMPR)=181.215 E(VDW )=767.386 E(ELEC)=-22061.126 | | E(HARM)=0.000 E(CDIH)=37.092 E(NCS )=0.000 E(NOE )=89.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3913.434 E(kin)=9077.838 temperature=499.009 | | Etotal =-12991.272 grad(E)=36.141 E(BOND)=3417.001 E(ANGL)=2735.670 | | E(DIHE)=1910.378 E(IMPR)=186.569 E(VDW )=745.105 E(ELEC)=-22100.568 | | E(HARM)=0.000 E(CDIH)=24.133 E(NCS )=0.000 E(NOE )=90.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.045 E(kin)=68.909 temperature=3.788 | | Etotal =88.115 grad(E)=0.390 E(BOND)=55.432 E(ANGL)=44.061 | | E(DIHE)=8.061 E(IMPR)=7.613 E(VDW )=27.433 E(ELEC)=85.155 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=6.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4503.291 E(kin)=9047.096 temperature=497.319 | | Etotal =-13550.388 grad(E)=35.728 E(BOND)=3374.349 E(ANGL)=2682.181 | | E(DIHE)=1873.780 E(IMPR)=176.579 E(VDW )=991.476 E(ELEC)=-22762.630 | | E(HARM)=0.000 E(CDIH)=22.133 E(NCS )=0.000 E(NOE )=91.743 | | 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 350 steps ----------------------- | E(kin)+E(total)=759.852 E(kin)=102.913 temperature=5.657 | | Etotal =717.576 grad(E)=0.835 E(BOND)=99.311 E(ANGL)=126.707 | | E(DIHE)=24.860 E(IMPR)=17.760 E(VDW )=450.665 E(ELEC)=964.346 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=8.752 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3851.401 E(kin)=9181.072 temperature=504.684 | | Etotal =-13032.472 grad(E)=35.928 E(BOND)=3418.162 E(ANGL)=2677.926 | | E(DIHE)=1873.806 E(IMPR)=190.045 E(VDW )=700.630 E(ELEC)=-21989.645 | | E(HARM)=0.000 E(CDIH)=11.850 E(NCS )=0.000 E(NOE )=84.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3881.942 E(kin)=9102.600 temperature=500.370 | | Etotal =-12984.543 grad(E)=36.206 E(BOND)=3410.473 E(ANGL)=2705.237 | | E(DIHE)=1894.528 E(IMPR)=180.689 E(VDW )=758.420 E(ELEC)=-22045.967 | | E(HARM)=0.000 E(CDIH)=23.094 E(NCS )=0.000 E(NOE )=88.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.531 E(kin)=51.398 temperature=2.825 | | Etotal =54.442 grad(E)=0.251 E(BOND)=61.831 E(ANGL)=50.236 | | E(DIHE)=13.462 E(IMPR)=7.038 E(VDW )=29.934 E(ELEC)=68.084 | | E(HARM)=0.000 E(CDIH)=6.283 E(NCS )=0.000 E(NOE )=6.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4425.623 E(kin)=9054.034 temperature=497.700 | | Etotal =-13479.657 grad(E)=35.787 E(BOND)=3378.865 E(ANGL)=2685.063 | | E(DIHE)=1876.373 E(IMPR)=177.093 E(VDW )=962.344 E(ELEC)=-22673.047 | | E(HARM)=0.000 E(CDIH)=22.254 E(NCS )=0.000 E(NOE )=91.398 | | 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 400 steps ----------------------- | E(kin)+E(total)=739.991 E(kin)=99.672 temperature=5.479 | | Etotal =697.095 grad(E)=0.802 E(BOND)=96.179 E(ANGL)=120.089 | | E(DIHE)=24.708 E(IMPR)=16.853 E(VDW )=428.677 E(ELEC)=932.991 | | E(HARM)=0.000 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=8.540 | | 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 747624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3714.995 E(kin)=8957.853 temperature=492.413 | | Etotal =-12672.848 grad(E)=36.601 E(BOND)=3522.642 E(ANGL)=2734.301 | | E(DIHE)=1893.269 E(IMPR)=190.497 E(VDW )=692.794 E(ELEC)=-21821.875 | | E(HARM)=0.000 E(CDIH)=19.001 E(NCS )=0.000 E(NOE )=96.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3787.826 E(kin)=9076.447 temperature=498.932 | | Etotal =-12864.273 grad(E)=36.186 E(BOND)=3411.723 E(ANGL)=2739.163 | | E(DIHE)=1870.735 E(IMPR)=194.121 E(VDW )=734.314 E(ELEC)=-21924.449 | | E(HARM)=0.000 E(CDIH)=19.775 E(NCS )=0.000 E(NOE )=90.344 | | 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)=42.714 E(kin)=65.761 temperature=3.615 | | Etotal =76.531 grad(E)=0.302 E(BOND)=61.349 E(ANGL)=42.216 | | E(DIHE)=10.285 E(IMPR)=3.450 E(VDW )=31.230 E(ELEC)=63.985 | | E(HARM)=0.000 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=6.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4354.756 E(kin)=9056.525 temperature=497.837 | | Etotal =-13411.281 grad(E)=35.832 E(BOND)=3382.516 E(ANGL)=2691.074 | | E(DIHE)=1875.747 E(IMPR)=178.985 E(VDW )=937.007 E(ELEC)=-22589.869 | | E(HARM)=0.000 E(CDIH)=21.978 E(NCS )=0.000 E(NOE )=91.281 | | 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 450 steps ----------------------- | E(kin)+E(total)=726.033 E(kin)=96.751 temperature=5.318 | | Etotal =685.566 grad(E)=0.773 E(BOND)=93.528 E(ANGL)=115.352 | | E(DIHE)=23.612 E(IMPR)=16.805 E(VDW )=410.597 E(ELEC)=910.800 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=8.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3683.720 E(kin)=9197.973 temperature=505.613 | | Etotal =-12881.694 grad(E)=35.915 E(BOND)=3453.580 E(ANGL)=2641.229 | | E(DIHE)=1873.396 E(IMPR)=190.077 E(VDW )=761.087 E(ELEC)=-21912.680 | | E(HARM)=0.000 E(CDIH)=16.119 E(NCS )=0.000 E(NOE )=95.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3645.975 E(kin)=9095.735 temperature=499.993 | | Etotal =-12741.710 grad(E)=36.245 E(BOND)=3427.786 E(ANGL)=2770.607 | | E(DIHE)=1871.111 E(IMPR)=196.210 E(VDW )=747.489 E(ELEC)=-21866.155 | | E(HARM)=0.000 E(CDIH)=19.461 E(NCS )=0.000 E(NOE )=91.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.498 E(kin)=49.999 temperature=2.748 | | Etotal =50.231 grad(E)=0.206 E(BOND)=69.066 E(ANGL)=42.090 | | E(DIHE)=9.500 E(IMPR)=4.429 E(VDW )=42.924 E(ELEC)=71.252 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=9.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4283.878 E(kin)=9060.446 temperature=498.053 | | Etotal =-13344.324 grad(E)=35.873 E(BOND)=3387.043 E(ANGL)=2699.028 | | E(DIHE)=1875.283 E(IMPR)=180.707 E(VDW )=918.056 E(ELEC)=-22517.498 | | E(HARM)=0.000 E(CDIH)=21.726 E(NCS )=0.000 E(NOE )=91.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=720.879 E(kin)=93.878 temperature=5.160 | | Etotal =680.883 grad(E)=0.746 E(BOND)=92.380 E(ANGL)=112.792 | | E(DIHE)=22.644 E(IMPR)=16.818 E(VDW )=393.888 E(ELEC)=891.205 | | E(HARM)=0.000 E(CDIH)=5.626 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 744181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3668.111 E(kin)=9091.434 temperature=499.756 | | Etotal =-12759.546 grad(E)=36.090 E(BOND)=3511.403 E(ANGL)=2710.963 | | E(DIHE)=1861.557 E(IMPR)=178.208 E(VDW )=692.311 E(ELEC)=-21820.473 | | E(HARM)=0.000 E(CDIH)=19.698 E(NCS )=0.000 E(NOE )=86.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3770.411 E(kin)=9092.307 temperature=499.804 | | Etotal =-12862.719 grad(E)=36.082 E(BOND)=3411.278 E(ANGL)=2734.203 | | E(DIHE)=1859.898 E(IMPR)=189.969 E(VDW )=737.856 E(ELEC)=-21904.536 | | E(HARM)=0.000 E(CDIH)=18.059 E(NCS )=0.000 E(NOE )=90.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.389 E(kin)=63.697 temperature=3.501 | | Etotal =76.974 grad(E)=0.223 E(BOND)=56.293 E(ANGL)=36.646 | | E(DIHE)=8.824 E(IMPR)=5.222 E(VDW )=32.433 E(ELEC)=59.742 | | E(HARM)=0.000 E(CDIH)=5.500 E(NCS )=0.000 E(NOE )=8.898 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-4237.199 E(kin)=9063.342 temperature=498.212 | | Etotal =-13300.542 grad(E)=35.892 E(BOND)=3389.246 E(ANGL)=2702.225 | | E(DIHE)=1873.885 E(IMPR)=181.549 E(VDW )=901.674 E(ELEC)=-22461.774 | | E(HARM)=0.000 E(CDIH)=21.393 E(NCS )=0.000 E(NOE )=91.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=703.130 E(kin)=92.003 temperature=5.057 | | Etotal =664.202 grad(E)=0.717 E(BOND)=89.972 E(ANGL)=108.581 | | E(DIHE)=22.199 E(IMPR)=16.331 E(VDW )=379.240 E(ELEC)=867.997 | | E(HARM)=0.000 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=8.471 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 744311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3655.829 E(kin)=9163.530 temperature=503.719 | | Etotal =-12819.359 grad(E)=35.950 E(BOND)=3361.991 E(ANGL)=2772.044 | | E(DIHE)=1810.166 E(IMPR)=195.373 E(VDW )=648.246 E(ELEC)=-21734.737 | | E(HARM)=0.000 E(CDIH)=33.217 E(NCS )=0.000 E(NOE )=94.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3646.769 E(kin)=9095.737 temperature=499.993 | | Etotal =-12742.506 grad(E)=36.155 E(BOND)=3411.691 E(ANGL)=2793.647 | | E(DIHE)=1836.165 E(IMPR)=190.289 E(VDW )=708.542 E(ELEC)=-21792.703 | | E(HARM)=0.000 E(CDIH)=21.945 E(NCS )=0.000 E(NOE )=87.917 | | 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)=30.611 E(kin)=53.033 temperature=2.915 | | Etotal =59.163 grad(E)=0.259 E(BOND)=64.113 E(ANGL)=37.866 | | E(DIHE)=14.604 E(IMPR)=6.928 E(VDW )=54.417 E(ELEC)=70.058 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=4.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4187.997 E(kin)=9066.042 temperature=498.360 | | Etotal =-13254.039 grad(E)=35.914 E(BOND)=3391.116 E(ANGL)=2709.844 | | E(DIHE)=1870.741 E(IMPR)=182.277 E(VDW )=885.579 E(ELEC)=-22406.018 | | E(HARM)=0.000 E(CDIH)=21.439 E(NCS )=0.000 E(NOE )=90.982 | | 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 600 steps ----------------------- | E(kin)+E(total)=692.749 E(kin)=89.854 temperature=4.939 | | Etotal =654.584 grad(E)=0.695 E(BOND)=88.325 E(ANGL)=107.542 | | E(DIHE)=24.045 E(IMPR)=15.947 E(VDW )=367.333 E(ELEC)=851.610 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=8.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3704.490 E(kin)=9121.456 temperature=501.406 | | Etotal =-12825.946 grad(E)=36.125 E(BOND)=3387.081 E(ANGL)=2761.826 | | E(DIHE)=1878.125 E(IMPR)=176.078 E(VDW )=834.360 E(ELEC)=-21986.383 | | E(HARM)=0.000 E(CDIH)=26.837 E(NCS )=0.000 E(NOE )=96.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3677.542 E(kin)=9102.168 temperature=500.346 | | Etotal =-12779.711 grad(E)=36.126 E(BOND)=3405.441 E(ANGL)=2766.590 | | E(DIHE)=1853.146 E(IMPR)=182.583 E(VDW )=748.008 E(ELEC)=-21855.295 | | E(HARM)=0.000 E(CDIH)=22.506 E(NCS )=0.000 E(NOE )=97.310 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.203 E(kin)=49.809 temperature=2.738 | | Etotal =49.798 grad(E)=0.194 E(BOND)=71.503 E(ANGL)=33.548 | | E(DIHE)=17.139 E(IMPR)=8.302 E(VDW )=54.732 E(ELEC)=97.601 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=6.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4148.731 E(kin)=9068.821 temperature=498.513 | | Etotal =-13217.552 grad(E)=35.930 E(BOND)=3392.218 E(ANGL)=2714.209 | | E(DIHE)=1869.388 E(IMPR)=182.301 E(VDW )=874.997 E(ELEC)=-22363.655 | | E(HARM)=0.000 E(CDIH)=21.521 E(NCS )=0.000 E(NOE )=91.469 | | 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 650 steps ----------------------- | E(kin)+E(total)=679.337 E(kin)=87.956 temperature=4.835 | | Etotal =641.628 grad(E)=0.672 E(BOND)=87.230 E(ANGL)=104.837 | | E(DIHE)=24.047 E(IMPR)=15.494 E(VDW )=355.145 E(ELEC)=831.697 | | E(HARM)=0.000 E(CDIH)=5.615 E(NCS )=0.000 E(NOE )=8.328 | | 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 747308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3607.668 E(kin)=9068.355 temperature=498.488 | | Etotal =-12676.024 grad(E)=36.125 E(BOND)=3357.151 E(ANGL)=2819.520 | | E(DIHE)=1857.160 E(IMPR)=186.519 E(VDW )=803.361 E(ELEC)=-21803.718 | | E(HARM)=0.000 E(CDIH)=15.617 E(NCS )=0.000 E(NOE )=88.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3681.812 E(kin)=9081.572 temperature=499.214 | | Etotal =-12763.385 grad(E)=36.141 E(BOND)=3405.108 E(ANGL)=2778.041 | | E(DIHE)=1856.582 E(IMPR)=186.046 E(VDW )=852.434 E(ELEC)=-21944.426 | | E(HARM)=0.000 E(CDIH)=21.456 E(NCS )=0.000 E(NOE )=81.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.555 E(kin)=46.187 temperature=2.539 | | Etotal =66.247 grad(E)=0.172 E(BOND)=51.781 E(ANGL)=44.363 | | E(DIHE)=12.884 E(IMPR)=5.808 E(VDW )=22.722 E(ELEC)=65.678 | | E(HARM)=0.000 E(CDIH)=6.806 E(NCS )=0.000 E(NOE )=8.300 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-4115.380 E(kin)=9069.732 temperature=498.563 | | Etotal =-13185.111 grad(E)=35.945 E(BOND)=3393.139 E(ANGL)=2718.768 | | E(DIHE)=1868.473 E(IMPR)=182.569 E(VDW )=873.385 E(ELEC)=-22333.710 | | E(HARM)=0.000 E(CDIH)=21.517 E(NCS )=0.000 E(NOE )=90.748 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=665.680 E(kin)=85.713 temperature=4.712 | | Etotal =629.503 grad(E)=0.651 E(BOND)=85.253 E(ANGL)=103.037 | | E(DIHE)=23.658 E(IMPR)=15.042 E(VDW )=342.330 E(ELEC)=808.874 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=8.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3722.380 E(kin)=9032.452 temperature=496.514 | | Etotal =-12754.832 grad(E)=36.427 E(BOND)=3406.248 E(ANGL)=2818.410 | | E(DIHE)=1863.852 E(IMPR)=178.772 E(VDW )=761.200 E(ELEC)=-21912.398 | | E(HARM)=0.000 E(CDIH)=31.206 E(NCS )=0.000 E(NOE )=97.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3638.450 E(kin)=9111.115 temperature=500.838 | | Etotal =-12749.565 grad(E)=36.217 E(BOND)=3398.661 E(ANGL)=2767.926 | | E(DIHE)=1840.866 E(IMPR)=181.599 E(VDW )=754.288 E(ELEC)=-21809.710 | | E(HARM)=0.000 E(CDIH)=23.896 E(NCS )=0.000 E(NOE )=92.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.794 E(kin)=53.359 temperature=2.933 | | Etotal =77.082 grad(E)=0.304 E(BOND)=56.567 E(ANGL)=44.798 | | E(DIHE)=16.094 E(IMPR)=5.041 E(VDW )=23.687 E(ELEC)=70.826 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=9.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-4083.584 E(kin)=9072.491 temperature=498.715 | | Etotal =-13156.075 grad(E)=35.963 E(BOND)=3393.507 E(ANGL)=2722.046 | | E(DIHE)=1866.633 E(IMPR)=182.504 E(VDW )=865.446 E(ELEC)=-22298.777 | | E(HARM)=0.000 E(CDIH)=21.675 E(NCS )=0.000 E(NOE )=90.892 | | 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 750 steps ----------------------- | E(kin)+E(total)=654.156 E(kin)=84.578 temperature=4.649 | | Etotal =618.107 grad(E)=0.638 E(BOND)=83.659 E(ANGL)=100.960 | | E(DIHE)=24.230 E(IMPR)=14.592 E(VDW )=332.110 E(ELEC)=792.513 | | E(HARM)=0.000 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=8.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3651.387 E(kin)=9145.601 temperature=502.734 | | Etotal =-12796.989 grad(E)=36.378 E(BOND)=3320.626 E(ANGL)=2766.612 | | E(DIHE)=1848.326 E(IMPR)=182.100 E(VDW )=779.116 E(ELEC)=-21799.421 | | E(HARM)=0.000 E(CDIH)=18.858 E(NCS )=0.000 E(NOE )=86.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3676.048 E(kin)=9089.771 temperature=499.665 | | Etotal =-12765.819 grad(E)=36.197 E(BOND)=3396.343 E(ANGL)=2743.934 | | E(DIHE)=1855.424 E(IMPR)=187.828 E(VDW )=789.481 E(ELEC)=-21845.681 | | E(HARM)=0.000 E(CDIH)=19.436 E(NCS )=0.000 E(NOE )=87.417 | | 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)=25.889 E(kin)=48.508 temperature=2.666 | | Etotal =50.054 grad(E)=0.235 E(BOND)=55.392 E(ANGL)=43.147 | | E(DIHE)=7.587 E(IMPR)=6.185 E(VDW )=26.108 E(ELEC)=51.778 | | E(HARM)=0.000 E(CDIH)=5.321 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-4058.113 E(kin)=9073.571 temperature=498.774 | | Etotal =-13131.684 grad(E)=35.978 E(BOND)=3393.684 E(ANGL)=2723.414 | | E(DIHE)=1865.932 E(IMPR)=182.837 E(VDW )=860.698 E(ELEC)=-22270.458 | | E(HARM)=0.000 E(CDIH)=21.535 E(NCS )=0.000 E(NOE )=90.674 | | 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 800 steps ----------------------- | E(kin)+E(total)=641.052 E(kin)=82.891 temperature=4.556 | | Etotal =606.018 grad(E)=0.623 E(BOND)=82.180 E(ANGL)=98.490 | | E(DIHE)=23.693 E(IMPR)=14.271 E(VDW )=322.156 E(ELEC)=775.254 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=9.114 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 752842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3677.290 E(kin)=9059.968 temperature=498.026 | | Etotal =-12737.258 grad(E)=36.765 E(BOND)=3386.980 E(ANGL)=2722.537 | | E(DIHE)=1847.672 E(IMPR)=195.895 E(VDW )=698.931 E(ELEC)=-21686.599 | | E(HARM)=0.000 E(CDIH)=24.649 E(NCS )=0.000 E(NOE )=72.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3664.366 E(kin)=9099.218 temperature=500.184 | | Etotal =-12763.585 grad(E)=36.157 E(BOND)=3389.243 E(ANGL)=2714.408 | | E(DIHE)=1841.630 E(IMPR)=184.638 E(VDW )=738.341 E(ELEC)=-21741.065 | | E(HARM)=0.000 E(CDIH)=21.315 E(NCS )=0.000 E(NOE )=87.906 | | 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)=31.671 E(kin)=63.598 temperature=3.496 | | Etotal =68.055 grad(E)=0.286 E(BOND)=60.756 E(ANGL)=44.550 | | E(DIHE)=5.180 E(IMPR)=4.435 E(VDW )=50.174 E(ELEC)=76.465 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=14.315 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-4034.952 E(kin)=9075.079 temperature=498.857 | | Etotal =-13110.031 grad(E)=35.988 E(BOND)=3393.423 E(ANGL)=2722.884 | | E(DIHE)=1864.502 E(IMPR)=182.943 E(VDW )=853.500 E(ELEC)=-22239.317 | | E(HARM)=0.000 E(CDIH)=21.522 E(NCS )=0.000 E(NOE )=90.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=628.822 E(kin)=82.104 temperature=4.513 | | Etotal =594.498 grad(E)=0.610 E(BOND)=81.084 E(ANGL)=96.182 | | E(DIHE)=23.719 E(IMPR)=13.893 E(VDW )=314.096 E(ELEC)=762.578 | | E(HARM)=0.000 E(CDIH)=5.730 E(NCS )=0.000 E(NOE )=9.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3689.038 E(kin)=9102.065 temperature=500.341 | | Etotal =-12791.103 grad(E)=36.072 E(BOND)=3332.918 E(ANGL)=2758.506 | | E(DIHE)=1843.336 E(IMPR)=184.303 E(VDW )=729.303 E(ELEC)=-21753.291 | | E(HARM)=0.000 E(CDIH)=22.590 E(NCS )=0.000 E(NOE )=91.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3650.446 E(kin)=9096.264 temperature=500.022 | | Etotal =-12746.710 grad(E)=36.166 E(BOND)=3388.730 E(ANGL)=2734.170 | | E(DIHE)=1842.356 E(IMPR)=196.970 E(VDW )=744.482 E(ELEC)=-21766.369 | | E(HARM)=0.000 E(CDIH)=21.377 E(NCS )=0.000 E(NOE )=91.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.548 E(kin)=70.963 temperature=3.901 | | Etotal =75.498 grad(E)=0.411 E(BOND)=57.452 E(ANGL)=55.817 | | E(DIHE)=7.678 E(IMPR)=4.697 E(VDW )=17.900 E(ELEC)=36.730 | | E(HARM)=0.000 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=8.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-4013.590 E(kin)=9076.256 temperature=498.922 | | Etotal =-13089.847 grad(E)=35.998 E(BOND)=3393.162 E(ANGL)=2723.511 | | E(DIHE)=1863.272 E(IMPR)=183.722 E(VDW )=847.444 E(ELEC)=-22213.042 | | E(HARM)=0.000 E(CDIH)=21.514 E(NCS )=0.000 E(NOE )=90.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=617.461 E(kin)=81.669 temperature=4.489 | | Etotal =583.983 grad(E)=0.602 E(BOND)=79.962 E(ANGL)=94.429 | | E(DIHE)=23.672 E(IMPR)=13.923 E(VDW )=306.295 E(ELEC)=749.019 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=9.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3520.437 E(kin)=9203.753 temperature=505.930 | | Etotal =-12724.190 grad(E)=35.783 E(BOND)=3330.231 E(ANGL)=2748.447 | | E(DIHE)=1875.119 E(IMPR)=175.318 E(VDW )=732.711 E(ELEC)=-21694.137 | | E(HARM)=0.000 E(CDIH)=22.807 E(NCS )=0.000 E(NOE )=85.315 | | 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)=-3573.604 E(kin)=9076.569 temperature=498.939 | | Etotal =-12650.172 grad(E)=36.224 E(BOND)=3396.096 E(ANGL)=2735.408 | | E(DIHE)=1853.248 E(IMPR)=188.944 E(VDW )=683.175 E(ELEC)=-21616.531 | | E(HARM)=0.000 E(CDIH)=21.541 E(NCS )=0.000 E(NOE )=87.946 | | 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 50 steps ----------------------- | E(kin)+E(total)=67.429 E(kin)=60.795 temperature=3.342 | | Etotal =80.729 grad(E)=0.377 E(BOND)=55.733 E(ANGL)=56.670 | | E(DIHE)=11.052 E(IMPR)=7.672 E(VDW )=26.437 E(ELEC)=61.027 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=10.760 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3990.433 E(kin)=9076.273 temperature=498.923 | | Etotal =-13066.706 grad(E)=36.010 E(BOND)=3393.317 E(ANGL)=2724.137 | | E(DIHE)=1862.745 E(IMPR)=183.997 E(VDW )=838.798 E(ELEC)=-22181.647 | | E(HARM)=0.000 E(CDIH)=21.516 E(NCS )=0.000 E(NOE )=90.432 | | 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 950 steps ----------------------- | E(kin)+E(total)=609.167 E(kin)=80.705 temperature=4.436 | | Etotal =577.121 grad(E)=0.594 E(BOND)=78.875 E(ANGL)=92.863 | | E(DIHE)=23.287 E(IMPR)=13.715 E(VDW )=300.435 E(ELEC)=741.242 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=9.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3431.606 E(kin)=9173.114 temperature=504.246 | | Etotal =-12604.720 grad(E)=36.189 E(BOND)=3346.725 E(ANGL)=2682.813 | | E(DIHE)=1858.265 E(IMPR)=200.365 E(VDW )=751.973 E(ELEC)=-21564.125 | | E(HARM)=0.000 E(CDIH)=22.607 E(NCS )=0.000 E(NOE )=96.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3492.176 E(kin)=9085.486 temperature=499.429 | | Etotal =-12577.662 grad(E)=36.292 E(BOND)=3389.237 E(ANGL)=2767.497 | | E(DIHE)=1853.720 E(IMPR)=191.393 E(VDW )=693.637 E(ELEC)=-21583.675 | | E(HARM)=0.000 E(CDIH)=21.023 E(NCS )=0.000 E(NOE )=89.505 | | 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)=51.660 E(kin)=67.104 temperature=3.689 | | Etotal =81.253 grad(E)=0.306 E(BOND)=66.423 E(ANGL)=51.443 | | E(DIHE)=8.629 E(IMPR)=7.385 E(VDW )=30.514 E(ELEC)=79.249 | | E(HARM)=0.000 E(CDIH)=6.537 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 1000 steps ----------------------------- | E(kin)+E(total)=-3965.520 E(kin)=9076.733 temperature=498.948 | | Etotal =-13042.254 grad(E)=36.024 E(BOND)=3393.113 E(ANGL)=2726.305 | | E(DIHE)=1862.293 E(IMPR)=184.367 E(VDW )=831.540 E(ELEC)=-22151.749 | | E(HARM)=0.000 E(CDIH)=21.491 E(NCS )=0.000 E(NOE )=90.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=603.702 E(kin)=80.105 temperature=4.403 | | Etotal =572.805 grad(E)=0.586 E(BOND)=78.304 E(ANGL)=91.728 | | E(DIHE)=22.864 E(IMPR)=13.565 E(VDW )=294.611 E(ELEC)=734.347 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=9.375 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3549.016 E(kin)=9096.081 temperature=500.012 | | Etotal =-12645.097 grad(E)=36.114 E(BOND)=3337.064 E(ANGL)=2752.221 | | E(DIHE)=1849.687 E(IMPR)=177.296 E(VDW )=721.816 E(ELEC)=-21588.981 | | E(HARM)=0.000 E(CDIH)=21.850 E(NCS )=0.000 E(NOE )=83.950 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3548.383 E(kin)=9108.462 temperature=500.692 | | Etotal =-12656.846 grad(E)=36.236 E(BOND)=3381.828 E(ANGL)=2748.616 | | E(DIHE)=1843.214 E(IMPR)=190.173 E(VDW )=716.964 E(ELEC)=-21648.646 | | E(HARM)=0.000 E(CDIH)=23.610 E(NCS )=0.000 E(NOE )=87.396 | | 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 50 steps ----------------------- | E(kin)+E(total)=45.221 E(kin)=64.656 temperature=3.554 | | Etotal =64.513 grad(E)=0.262 E(BOND)=60.243 E(ANGL)=48.236 | | E(DIHE)=7.363 E(IMPR)=10.156 E(VDW )=36.575 E(ELEC)=41.534 | | E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=5.393 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3945.657 E(kin)=9078.244 temperature=499.031 | | Etotal =-13023.901 grad(E)=36.034 E(BOND)=3392.576 E(ANGL)=2727.367 | | E(DIHE)=1861.385 E(IMPR)=184.643 E(VDW )=826.084 E(ELEC)=-22127.791 | | E(HARM)=0.000 E(CDIH)=21.592 E(NCS )=0.000 E(NOE )=90.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=595.894 E(kin)=79.724 temperature=4.382 | | Etotal =565.169 grad(E)=0.577 E(BOND)=77.577 E(ANGL)=90.259 | | E(DIHE)=22.737 E(IMPR)=13.480 E(VDW )=288.655 E(ELEC)=724.671 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=9.247 | | 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 759220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3532.288 E(kin)=9148.770 temperature=502.908 | | Etotal =-12681.058 grad(E)=35.878 E(BOND)=3289.297 E(ANGL)=2703.955 | | E(DIHE)=1867.262 E(IMPR)=200.520 E(VDW )=670.407 E(ELEC)=-21530.058 | | E(HARM)=0.000 E(CDIH)=17.729 E(NCS )=0.000 E(NOE )=99.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3562.230 E(kin)=9094.992 temperature=499.952 | | Etotal =-12657.222 grad(E)=36.156 E(BOND)=3377.549 E(ANGL)=2737.644 | | E(DIHE)=1867.198 E(IMPR)=191.412 E(VDW )=675.348 E(ELEC)=-21618.428 | | E(HARM)=0.000 E(CDIH)=22.527 E(NCS )=0.000 E(NOE )=89.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.065 E(kin)=45.904 temperature=2.523 | | Etotal =47.837 grad(E)=0.180 E(BOND)=63.946 E(ANGL)=48.246 | | E(DIHE)=5.516 E(IMPR)=6.275 E(VDW )=46.153 E(ELEC)=71.041 | | E(HARM)=0.000 E(CDIH)=6.634 E(NCS )=0.000 E(NOE )=11.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3928.228 E(kin)=9079.005 temperature=499.073 | | Etotal =-13007.234 grad(E)=36.040 E(BOND)=3391.892 E(ANGL)=2727.835 | | E(DIHE)=1861.649 E(IMPR)=184.951 E(VDW )=819.232 E(ELEC)=-22104.638 | | E(HARM)=0.000 E(CDIH)=21.634 E(NCS )=0.000 E(NOE )=90.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=587.663 E(kin)=78.581 temperature=4.320 | | Etotal =557.526 grad(E)=0.566 E(BOND)=77.073 E(ANGL)=88.808 | | E(DIHE)=22.278 E(IMPR)=13.312 E(VDW )=283.931 E(ELEC)=716.075 | | E(HARM)=0.000 E(CDIH)=5.682 E(NCS )=0.000 E(NOE )=9.373 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3557.928 E(kin)=9091.905 temperature=499.782 | | Etotal =-12649.833 grad(E)=36.306 E(BOND)=3378.345 E(ANGL)=2713.858 | | E(DIHE)=1811.835 E(IMPR)=182.726 E(VDW )=682.085 E(ELEC)=-21530.474 | | E(HARM)=0.000 E(CDIH)=14.846 E(NCS )=0.000 E(NOE )=96.947 | | 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)=-3582.796 E(kin)=9099.522 temperature=500.201 | | Etotal =-12682.318 grad(E)=36.081 E(BOND)=3372.973 E(ANGL)=2708.105 | | E(DIHE)=1832.330 E(IMPR)=189.528 E(VDW )=708.823 E(ELEC)=-21608.346 | | E(HARM)=0.000 E(CDIH)=19.742 E(NCS )=0.000 E(NOE )=94.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.790 E(kin)=54.225 temperature=2.981 | | Etotal =55.929 grad(E)=0.180 E(BOND)=60.851 E(ANGL)=33.169 | | E(DIHE)=13.080 E(IMPR)=6.324 E(VDW )=56.186 E(ELEC)=69.542 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=8.396 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3913.209 E(kin)=9079.898 temperature=499.122 | | Etotal =-12993.107 grad(E)=36.042 E(BOND)=3391.070 E(ANGL)=2726.977 | | E(DIHE)=1860.374 E(IMPR)=185.150 E(VDW )=814.432 E(ELEC)=-22083.060 | | E(HARM)=0.000 E(CDIH)=21.552 E(NCS )=0.000 E(NOE )=90.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=579.082 E(kin)=77.794 temperature=4.276 | | Etotal =549.406 grad(E)=0.554 E(BOND)=76.537 E(ANGL)=87.223 | | E(DIHE)=22.758 E(IMPR)=13.120 E(VDW )=278.848 E(ELEC)=707.759 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=9.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3690.492 E(kin)=9141.077 temperature=502.485 | | Etotal =-12831.569 grad(E)=35.845 E(BOND)=3318.575 E(ANGL)=2645.327 | | E(DIHE)=1850.105 E(IMPR)=181.678 E(VDW )=712.693 E(ELEC)=-21644.054 | | E(HARM)=0.000 E(CDIH)=16.879 E(NCS )=0.000 E(NOE )=87.227 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3656.776 E(kin)=9111.845 temperature=500.878 | | Etotal =-12768.621 grad(E)=35.994 E(BOND)=3361.001 E(ANGL)=2695.894 | | E(DIHE)=1846.114 E(IMPR)=190.686 E(VDW )=671.256 E(ELEC)=-21634.106 | | E(HARM)=0.000 E(CDIH)=18.938 E(NCS )=0.000 E(NOE )=81.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.222 E(kin)=35.452 temperature=1.949 | | Etotal =45.344 grad(E)=0.154 E(BOND)=58.225 E(ANGL)=38.803 | | E(DIHE)=16.418 E(IMPR)=4.624 E(VDW )=32.578 E(ELEC)=53.533 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=5.898 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-3902.525 E(kin)=9081.229 temperature=499.195 | | Etotal =-12983.753 grad(E)=36.040 E(BOND)=3389.817 E(ANGL)=2725.682 | | E(DIHE)=1859.780 E(IMPR)=185.380 E(VDW )=808.466 E(ELEC)=-22064.354 | | E(HARM)=0.000 E(CDIH)=21.443 E(NCS )=0.000 E(NOE )=90.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=569.273 E(kin)=76.765 temperature=4.220 | | Etotal =539.785 grad(E)=0.544 E(BOND)=76.100 E(ANGL)=85.978 | | E(DIHE)=22.709 E(IMPR)=12.925 E(VDW )=274.552 E(ELEC)=698.727 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=9.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3749.104 E(kin)=9095.411 temperature=499.975 | | Etotal =-12844.515 grad(E)=36.074 E(BOND)=3348.209 E(ANGL)=2601.968 | | E(DIHE)=1833.011 E(IMPR)=174.452 E(VDW )=664.524 E(ELEC)=-21584.735 | | E(HARM)=0.000 E(CDIH)=33.335 E(NCS )=0.000 E(NOE )=84.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3640.456 E(kin)=9103.017 temperature=500.393 | | Etotal =-12743.472 grad(E)=36.016 E(BOND)=3353.113 E(ANGL)=2691.546 | | E(DIHE)=1842.716 E(IMPR)=188.344 E(VDW )=748.821 E(ELEC)=-21676.752 | | E(HARM)=0.000 E(CDIH)=18.467 E(NCS )=0.000 E(NOE )=90.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.413 E(kin)=54.670 temperature=3.005 | | Etotal =69.083 grad(E)=0.199 E(BOND)=59.234 E(ANGL)=38.865 | | E(DIHE)=13.424 E(IMPR)=6.525 E(VDW )=49.710 E(ELEC)=54.993 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=8.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3892.042 E(kin)=9082.100 temperature=499.243 | | Etotal =-12974.142 grad(E)=36.039 E(BOND)=3388.349 E(ANGL)=2724.316 | | E(DIHE)=1859.098 E(IMPR)=185.499 E(VDW )=806.080 E(ELEC)=-22048.850 | | E(HARM)=0.000 E(CDIH)=21.324 E(NCS )=0.000 E(NOE )=90.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=560.175 E(kin)=76.124 temperature=4.185 | | Etotal =531.151 grad(E)=0.534 E(BOND)=75.839 E(ANGL)=84.863 | | E(DIHE)=22.660 E(IMPR)=12.744 E(VDW )=269.443 E(ELEC)=688.898 | | E(HARM)=0.000 E(CDIH)=5.667 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 764634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3613.495 E(kin)=9135.365 temperature=502.171 | | Etotal =-12748.859 grad(E)=35.915 E(BOND)=3363.209 E(ANGL)=2677.390 | | E(DIHE)=1842.640 E(IMPR)=201.539 E(VDW )=646.390 E(ELEC)=-21585.747 | | E(HARM)=0.000 E(CDIH)=17.179 E(NCS )=0.000 E(NOE )=88.540 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3676.170 E(kin)=9080.147 temperature=499.136 | | Etotal =-12756.316 grad(E)=35.923 E(BOND)=3347.375 E(ANGL)=2683.849 | | E(DIHE)=1831.410 E(IMPR)=190.353 E(VDW )=666.021 E(ELEC)=-21584.290 | | E(HARM)=0.000 E(CDIH)=19.801 E(NCS )=0.000 E(NOE )=89.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.803 E(kin)=46.046 temperature=2.531 | | Etotal =69.428 grad(E)=0.166 E(BOND)=46.663 E(ANGL)=52.623 | | E(DIHE)=9.298 E(IMPR)=6.806 E(VDW )=11.593 E(ELEC)=50.458 | | E(HARM)=0.000 E(CDIH)=6.091 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3883.739 E(kin)=9082.025 temperature=499.239 | | Etotal =-12965.764 grad(E)=36.034 E(BOND)=3386.773 E(ANGL)=2722.760 | | E(DIHE)=1858.033 E(IMPR)=185.686 E(VDW )=800.693 E(ELEC)=-22030.982 | | E(HARM)=0.000 E(CDIH)=21.266 E(NCS )=0.000 E(NOE )=90.008 | | 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 1300 steps ----------------------- | E(kin)+E(total)=550.984 E(kin)=75.191 temperature=4.133 | | Etotal =522.695 grad(E)=0.525 E(BOND)=75.341 E(ANGL)=84.213 | | E(DIHE)=22.921 E(IMPR)=12.603 E(VDW )=265.589 E(ELEC)=681.474 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=9.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3577.221 E(kin)=9072.136 temperature=498.695 | | Etotal =-12649.357 grad(E)=36.430 E(BOND)=3445.614 E(ANGL)=2684.134 | | E(DIHE)=1826.917 E(IMPR)=204.970 E(VDW )=854.287 E(ELEC)=-21773.420 | | E(HARM)=0.000 E(CDIH)=21.078 E(NCS )=0.000 E(NOE )=87.063 | | 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)=-3622.647 E(kin)=9091.084 temperature=499.737 | | Etotal =-12713.732 grad(E)=36.003 E(BOND)=3372.673 E(ANGL)=2674.187 | | E(DIHE)=1842.858 E(IMPR)=198.840 E(VDW )=738.282 E(ELEC)=-21649.318 | | E(HARM)=0.000 E(CDIH)=17.713 E(NCS )=0.000 E(NOE )=91.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.187 E(kin)=53.830 temperature=2.959 | | Etotal =57.507 grad(E)=0.198 E(BOND)=60.407 E(ANGL)=27.491 | | E(DIHE)=8.433 E(IMPR)=5.214 E(VDW )=51.670 E(ELEC)=57.903 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=7.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3874.069 E(kin)=9082.361 temperature=499.257 | | Etotal =-12956.430 grad(E)=36.033 E(BOND)=3386.251 E(ANGL)=2720.961 | | E(DIHE)=1857.471 E(IMPR)=186.173 E(VDW )=798.382 E(ELEC)=-22016.847 | | E(HARM)=0.000 E(CDIH)=21.134 E(NCS )=0.000 E(NOE )=90.046 | | 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 1350 steps ----------------------- | E(kin)+E(total)=542.953 E(kin)=74.529 temperature=4.097 | | Etotal =515.247 grad(E)=0.517 E(BOND)=74.888 E(ANGL)=83.314 | | E(DIHE)=22.733 E(IMPR)=12.654 E(VDW )=261.080 E(ELEC)=672.701 | | E(HARM)=0.000 E(CDIH)=5.689 E(NCS )=0.000 E(NOE )=9.262 | | 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 765762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3702.932 E(kin)=9088.747 temperature=499.608 | | Etotal =-12791.679 grad(E)=35.772 E(BOND)=3406.024 E(ANGL)=2703.404 | | E(DIHE)=1819.714 E(IMPR)=192.878 E(VDW )=622.384 E(ELEC)=-21651.563 | | E(HARM)=0.000 E(CDIH)=20.362 E(NCS )=0.000 E(NOE )=95.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3618.739 E(kin)=9109.996 temperature=500.776 | | Etotal =-12728.735 grad(E)=35.992 E(BOND)=3360.619 E(ANGL)=2685.299 | | E(DIHE)=1824.336 E(IMPR)=185.701 E(VDW )=763.747 E(ELEC)=-21664.343 | | E(HARM)=0.000 E(CDIH)=20.875 E(NCS )=0.000 E(NOE )=95.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.682 E(kin)=41.374 temperature=2.274 | | Etotal =59.979 grad(E)=0.115 E(BOND)=60.083 E(ANGL)=37.682 | | E(DIHE)=8.030 E(IMPR)=10.018 E(VDW )=81.443 E(ELEC)=66.048 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=10.317 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-3864.950 E(kin)=9083.348 temperature=499.312 | | Etotal =-12948.298 grad(E)=36.032 E(BOND)=3385.335 E(ANGL)=2719.687 | | E(DIHE)=1856.287 E(IMPR)=186.156 E(VDW )=797.145 E(ELEC)=-22004.257 | | E(HARM)=0.000 E(CDIH)=21.125 E(NCS )=0.000 E(NOE )=90.224 | | 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 1400 steps ----------------------- | E(kin)+E(total)=535.332 E(kin)=73.781 temperature=4.056 | | Etotal =507.850 grad(E)=0.508 E(BOND)=74.562 E(ANGL)=82.389 | | E(DIHE)=23.204 E(IMPR)=12.570 E(VDW )=256.918 E(ELEC)=663.927 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=9.347 | | 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 765129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3491.402 E(kin)=9061.153 temperature=498.092 | | Etotal =-12552.555 grad(E)=36.413 E(BOND)=3457.340 E(ANGL)=2730.073 | | E(DIHE)=1863.536 E(IMPR)=174.233 E(VDW )=641.013 E(ELEC)=-21507.411 | | E(HARM)=0.000 E(CDIH)=10.467 E(NCS )=0.000 E(NOE )=78.194 | | 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)=-3629.261 E(kin)=9071.634 temperature=498.668 | | Etotal =-12700.895 grad(E)=35.899 E(BOND)=3346.712 E(ANGL)=2697.970 | | E(DIHE)=1843.276 E(IMPR)=187.659 E(VDW )=677.085 E(ELEC)=-21568.229 | | E(HARM)=0.000 E(CDIH)=20.330 E(NCS )=0.000 E(NOE )=94.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.220 E(kin)=55.398 temperature=3.045 | | Etotal =91.995 grad(E)=0.294 E(BOND)=61.954 E(ANGL)=41.971 | | E(DIHE)=11.892 E(IMPR)=9.988 E(VDW )=27.956 E(ELEC)=72.126 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=8.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3856.823 E(kin)=9082.944 temperature=499.289 | | Etotal =-12939.767 grad(E)=36.027 E(BOND)=3384.003 E(ANGL)=2718.938 | | E(DIHE)=1855.839 E(IMPR)=186.208 E(VDW )=793.005 E(ELEC)=-21989.222 | | E(HARM)=0.000 E(CDIH)=21.097 E(NCS )=0.000 E(NOE )=90.365 | | 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 1450 steps ----------------------- | E(kin)+E(total)=527.911 E(kin)=73.255 temperature=4.027 | | Etotal =501.346 grad(E)=0.503 E(BOND)=74.497 E(ANGL)=81.426 | | E(DIHE)=23.030 E(IMPR)=12.493 E(VDW )=253.451 E(ELEC)=657.350 | | E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=9.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3543.401 E(kin)=9090.651 temperature=499.713 | | Etotal =-12634.052 grad(E)=36.421 E(BOND)=3428.154 E(ANGL)=2656.897 | | E(DIHE)=1829.222 E(IMPR)=179.507 E(VDW )=614.450 E(ELEC)=-21455.879 | | E(HARM)=0.000 E(CDIH)=16.938 E(NCS )=0.000 E(NOE )=96.659 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3540.668 E(kin)=9104.008 temperature=500.447 | | Etotal =-12644.677 grad(E)=35.968 E(BOND)=3348.207 E(ANGL)=2675.074 | | E(DIHE)=1845.946 E(IMPR)=184.826 E(VDW )=616.677 E(ELEC)=-21422.622 | | E(HARM)=0.000 E(CDIH)=20.028 E(NCS )=0.000 E(NOE )=87.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.894 E(kin)=60.849 temperature=3.345 | | Etotal =63.632 grad(E)=0.359 E(BOND)=61.916 E(ANGL)=48.561 | | E(DIHE)=10.602 E(IMPR)=3.799 E(VDW )=21.276 E(ELEC)=39.283 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=6.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3846.284 E(kin)=9083.646 temperature=499.328 | | Etotal =-12929.930 grad(E)=36.025 E(BOND)=3382.810 E(ANGL)=2717.476 | | E(DIHE)=1855.509 E(IMPR)=186.162 E(VDW )=787.127 E(ELEC)=-21970.335 | | E(HARM)=0.000 E(CDIH)=21.062 E(NCS )=0.000 E(NOE )=90.259 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=522.154 E(kin)=72.974 temperature=4.011 | | Etotal =495.894 grad(E)=0.499 E(BOND)=74.390 E(ANGL)=80.931 | | E(DIHE)=22.795 E(IMPR)=12.305 E(VDW )=251.223 E(ELEC)=654.294 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=9.276 | | 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 763440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3532.966 E(kin)=8988.420 temperature=494.093 | | Etotal =-12521.386 grad(E)=36.561 E(BOND)=3468.043 E(ANGL)=2707.384 | | E(DIHE)=1849.198 E(IMPR)=190.788 E(VDW )=572.766 E(ELEC)=-21417.734 | | E(HARM)=0.000 E(CDIH)=19.628 E(NCS )=0.000 E(NOE )=88.540 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3539.569 E(kin)=9093.078 temperature=499.847 | | Etotal =-12632.647 grad(E)=36.031 E(BOND)=3347.695 E(ANGL)=2674.220 | | E(DIHE)=1839.943 E(IMPR)=188.124 E(VDW )=622.930 E(ELEC)=-21417.057 | | E(HARM)=0.000 E(CDIH)=22.888 E(NCS )=0.000 E(NOE )=88.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.768 E(kin)=81.821 temperature=4.498 | | Etotal =92.524 grad(E)=0.520 E(BOND)=55.488 E(ANGL)=71.074 | | E(DIHE)=7.858 E(IMPR)=7.856 E(VDW )=32.676 E(ELEC)=39.184 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=7.511 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-3836.390 E(kin)=9083.950 temperature=499.345 | | Etotal =-12920.340 grad(E)=36.025 E(BOND)=3381.678 E(ANGL)=2716.081 | | E(DIHE)=1855.007 E(IMPR)=186.225 E(VDW )=781.831 E(ELEC)=-21952.487 | | E(HARM)=0.000 E(CDIH)=21.121 E(NCS )=0.000 E(NOE )=90.205 | | 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 1550 steps ----------------------- | E(kin)+E(total)=516.574 E(kin)=73.295 temperature=4.029 | | Etotal =490.931 grad(E)=0.500 E(BOND)=74.116 E(ANGL)=80.993 | | E(DIHE)=22.636 E(IMPR)=12.192 E(VDW )=248.904 E(ELEC)=651.074 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=9.229 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 763017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3617.245 E(kin)=9024.802 temperature=496.093 | | Etotal =-12642.047 grad(E)=36.038 E(BOND)=3399.429 E(ANGL)=2635.677 | | E(DIHE)=1863.477 E(IMPR)=181.810 E(VDW )=725.174 E(ELEC)=-21558.436 | | E(HARM)=0.000 E(CDIH)=25.863 E(NCS )=0.000 E(NOE )=84.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3523.650 E(kin)=9105.535 temperature=500.531 | | Etotal =-12629.186 grad(E)=35.998 E(BOND)=3358.083 E(ANGL)=2679.027 | | E(DIHE)=1845.144 E(IMPR)=187.474 E(VDW )=629.246 E(ELEC)=-21437.700 | | E(HARM)=0.000 E(CDIH)=20.558 E(NCS )=0.000 E(NOE )=88.984 | | 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)=58.724 E(kin)=75.094 temperature=4.128 | | Etotal =98.545 grad(E)=0.469 E(BOND)=59.283 E(ANGL)=60.539 | | E(DIHE)=8.571 E(IMPR)=5.714 E(VDW )=41.180 E(ELEC)=80.406 | | E(HARM)=0.000 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=9.201 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-3826.617 E(kin)=9084.625 temperature=499.382 | | Etotal =-12911.242 grad(E)=36.024 E(BOND)=3380.940 E(ANGL)=2714.923 | | E(DIHE)=1854.698 E(IMPR)=186.264 E(VDW )=777.062 E(ELEC)=-21936.400 | | E(HARM)=0.000 E(CDIH)=21.103 E(NCS )=0.000 E(NOE )=90.167 | | 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 1600 steps ----------------------- | E(kin)+E(total)=511.447 E(kin)=73.448 temperature=4.037 | | Etotal =486.160 grad(E)=0.499 E(BOND)=73.812 E(ANGL)=80.691 | | E(DIHE)=22.397 E(IMPR)=12.044 E(VDW )=246.526 E(ELEC)=647.206 | | E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=9.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3476.301 E(kin)=9023.403 temperature=496.017 | | Etotal =-12499.704 grad(E)=35.920 E(BOND)=3388.505 E(ANGL)=2707.729 | | E(DIHE)=1826.152 E(IMPR)=182.641 E(VDW )=702.669 E(ELEC)=-21429.936 | | E(HARM)=0.000 E(CDIH)=20.636 E(NCS )=0.000 E(NOE )=101.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3554.280 E(kin)=9077.460 temperature=498.988 | | Etotal =-12631.740 grad(E)=35.924 E(BOND)=3341.512 E(ANGL)=2693.428 | | E(DIHE)=1840.939 E(IMPR)=187.172 E(VDW )=703.230 E(ELEC)=-21510.285 | | E(HARM)=0.000 E(CDIH)=19.399 E(NCS )=0.000 E(NOE )=92.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.336 E(kin)=62.888 temperature=3.457 | | Etotal =71.480 grad(E)=0.340 E(BOND)=46.071 E(ANGL)=60.204 | | E(DIHE)=14.967 E(IMPR)=4.463 E(VDW )=25.143 E(ELEC)=53.265 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=9.420 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3818.365 E(kin)=9084.407 temperature=499.370 | | Etotal =-12902.772 grad(E)=36.021 E(BOND)=3379.745 E(ANGL)=2714.271 | | E(DIHE)=1854.282 E(IMPR)=186.292 E(VDW )=774.825 E(ELEC)=-21923.488 | | E(HARM)=0.000 E(CDIH)=21.051 E(NCS )=0.000 E(NOE )=90.249 | | 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 1650 steps ----------------------- | E(kin)+E(total)=505.818 E(kin)=73.160 temperature=4.022 | | Etotal =481.289 grad(E)=0.495 E(BOND)=73.438 E(ANGL)=80.232 | | E(DIHE)=22.333 E(IMPR)=11.886 E(VDW )=243.131 E(ELEC)=641.563 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=9.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3542.769 E(kin)=9086.123 temperature=499.464 | | Etotal =-12628.892 grad(E)=36.000 E(BOND)=3345.632 E(ANGL)=2699.671 | | E(DIHE)=1850.081 E(IMPR)=182.560 E(VDW )=622.066 E(ELEC)=-21419.669 | | E(HARM)=0.000 E(CDIH)=12.475 E(NCS )=0.000 E(NOE )=78.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3514.465 E(kin)=9106.906 temperature=500.607 | | Etotal =-12621.370 grad(E)=35.991 E(BOND)=3347.763 E(ANGL)=2690.444 | | E(DIHE)=1827.023 E(IMPR)=179.342 E(VDW )=646.709 E(ELEC)=-21415.947 | | E(HARM)=0.000 E(CDIH)=23.569 E(NCS )=0.000 E(NOE )=79.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.600 E(kin)=40.616 temperature=2.233 | | Etotal =53.634 grad(E)=0.199 E(BOND)=49.041 E(ANGL)=45.285 | | E(DIHE)=8.469 E(IMPR)=4.419 E(VDW )=31.124 E(ELEC)=36.851 | | E(HARM)=0.000 E(CDIH)=7.202 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 1700 steps ----------------------------- | E(kin)+E(total)=-3809.426 E(kin)=9085.069 temperature=499.406 | | Etotal =-12894.496 grad(E)=36.021 E(BOND)=3378.805 E(ANGL)=2713.571 | | E(DIHE)=1853.480 E(IMPR)=186.087 E(VDW )=771.057 E(ELEC)=-21908.560 | | E(HARM)=0.000 E(CDIH)=21.125 E(NCS )=0.000 E(NOE )=89.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=501.013 E(kin)=72.512 temperature=3.986 | | Etotal =476.625 grad(E)=0.489 E(BOND)=73.037 E(ANGL)=79.526 | | E(DIHE)=22.526 E(IMPR)=11.793 E(VDW )=240.564 E(ELEC)=637.880 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=9.380 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 763475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3515.357 E(kin)=9184.480 temperature=504.871 | | Etotal =-12699.838 grad(E)=35.330 E(BOND)=3227.589 E(ANGL)=2689.715 | | E(DIHE)=1820.628 E(IMPR)=183.445 E(VDW )=645.023 E(ELEC)=-21390.056 | | E(HARM)=0.000 E(CDIH)=30.105 E(NCS )=0.000 E(NOE )=93.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3559.899 E(kin)=9093.111 temperature=499.848 | | Etotal =-12653.010 grad(E)=35.922 E(BOND)=3316.842 E(ANGL)=2683.151 | | E(DIHE)=1838.892 E(IMPR)=187.895 E(VDW )=589.399 E(ELEC)=-21374.272 | | E(HARM)=0.000 E(CDIH)=19.201 E(NCS )=0.000 E(NOE )=85.882 | | 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)=30.301 E(kin)=54.945 temperature=3.020 | | Etotal =61.633 grad(E)=0.277 E(BOND)=42.699 E(ANGL)=37.620 | | E(DIHE)=11.566 E(IMPR)=5.603 E(VDW )=22.994 E(ELEC)=47.651 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=6.934 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-3802.297 E(kin)=9085.299 temperature=499.419 | | Etotal =-12887.596 grad(E)=36.018 E(BOND)=3377.034 E(ANGL)=2712.702 | | E(DIHE)=1853.063 E(IMPR)=186.139 E(VDW )=765.867 E(ELEC)=-21893.295 | | E(HARM)=0.000 E(CDIH)=21.070 E(NCS )=0.000 E(NOE )=89.824 | | 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 1750 steps ----------------------- | E(kin)+E(total)=495.577 E(kin)=72.082 temperature=3.962 | | Etotal =471.602 grad(E)=0.484 E(BOND)=73.080 E(ANGL)=78.802 | | E(DIHE)=22.420 E(IMPR)=11.666 E(VDW )=239.058 E(ELEC)=635.022 | | E(HARM)=0.000 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=9.344 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 763741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3607.690 E(kin)=9106.999 temperature=500.612 | | Etotal =-12714.689 grad(E)=35.591 E(BOND)=3303.512 E(ANGL)=2742.145 | | E(DIHE)=1827.948 E(IMPR)=196.799 E(VDW )=700.589 E(ELEC)=-21583.697 | | E(HARM)=0.000 E(CDIH)=15.731 E(NCS )=0.000 E(NOE )=82.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3558.538 E(kin)=9106.395 temperature=500.579 | | Etotal =-12664.933 grad(E)=35.880 E(BOND)=3328.102 E(ANGL)=2678.788 | | E(DIHE)=1825.300 E(IMPR)=190.019 E(VDW )=659.475 E(ELEC)=-21456.067 | | E(HARM)=0.000 E(CDIH)=20.947 E(NCS )=0.000 E(NOE )=88.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.294 E(kin)=49.444 temperature=2.718 | | Etotal =67.561 grad(E)=0.244 E(BOND)=45.925 E(ANGL)=49.219 | | E(DIHE)=6.501 E(IMPR)=5.809 E(VDW )=33.525 E(ELEC)=83.822 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=11.316 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-3795.526 E(kin)=9085.885 temperature=499.451 | | Etotal =-12881.411 grad(E)=36.014 E(BOND)=3375.675 E(ANGL)=2711.760 | | E(DIHE)=1852.292 E(IMPR)=186.247 E(VDW )=762.911 E(ELEC)=-21881.149 | | E(HARM)=0.000 E(CDIH)=21.067 E(NCS )=0.000 E(NOE )=89.787 | | 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 1800 steps ----------------------- | E(kin)+E(total)=490.354 E(kin)=71.634 temperature=3.938 | | Etotal =466.579 grad(E)=0.480 E(BOND)=72.908 E(ANGL)=78.330 | | E(DIHE)=22.598 E(IMPR)=11.561 E(VDW )=236.428 E(ELEC)=630.404 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=9.407 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 764029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3607.261 E(kin)=9147.064 temperature=502.814 | | Etotal =-12754.324 grad(E)=35.493 E(BOND)=3301.642 E(ANGL)=2712.615 | | E(DIHE)=1837.189 E(IMPR)=201.495 E(VDW )=731.645 E(ELEC)=-21657.264 | | E(HARM)=0.000 E(CDIH)=24.988 E(NCS )=0.000 E(NOE )=93.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3605.302 E(kin)=9096.716 temperature=500.047 | | Etotal =-12702.018 grad(E)=35.805 E(BOND)=3325.063 E(ANGL)=2701.757 | | E(DIHE)=1836.339 E(IMPR)=193.667 E(VDW )=745.550 E(ELEC)=-21616.179 | | E(HARM)=0.000 E(CDIH)=20.580 E(NCS )=0.000 E(NOE )=91.204 | | 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)=17.841 E(kin)=51.550 temperature=2.834 | | Etotal =53.431 grad(E)=0.299 E(BOND)=43.740 E(ANGL)=49.506 | | E(DIHE)=6.364 E(IMPR)=6.894 E(VDW )=18.622 E(ELEC)=34.129 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=3.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3790.385 E(kin)=9086.178 temperature=499.467 | | Etotal =-12876.562 grad(E)=36.008 E(BOND)=3374.307 E(ANGL)=2711.489 | | E(DIHE)=1851.861 E(IMPR)=186.447 E(VDW )=762.442 E(ELEC)=-21873.988 | | E(HARM)=0.000 E(CDIH)=21.054 E(NCS )=0.000 E(NOE )=89.825 | | 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 1850 steps ----------------------- | E(kin)+E(total)=484.673 E(kin)=71.187 temperature=3.913 | | Etotal =461.233 grad(E)=0.477 E(BOND)=72.739 E(ANGL)=77.709 | | E(DIHE)=22.465 E(IMPR)=11.523 E(VDW )=233.248 E(ELEC)=623.335 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=9.298 | | 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 764316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3610.989 E(kin)=9123.065 temperature=501.495 | | Etotal =-12734.054 grad(E)=35.637 E(BOND)=3224.042 E(ANGL)=2720.927 | | E(DIHE)=1873.592 E(IMPR)=178.329 E(VDW )=668.933 E(ELEC)=-21499.271 | | E(HARM)=0.000 E(CDIH)=10.705 E(NCS )=0.000 E(NOE )=88.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3586.870 E(kin)=9096.152 temperature=500.016 | | Etotal =-12683.023 grad(E)=35.769 E(BOND)=3312.824 E(ANGL)=2690.211 | | E(DIHE)=1855.522 E(IMPR)=191.038 E(VDW )=684.245 E(ELEC)=-21527.939 | | E(HARM)=0.000 E(CDIH)=22.611 E(NCS )=0.000 E(NOE )=88.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.811 E(kin)=56.442 temperature=3.103 | | Etotal =63.822 grad(E)=0.241 E(BOND)=59.394 E(ANGL)=46.612 | | E(DIHE)=13.387 E(IMPR)=8.282 E(VDW )=30.878 E(ELEC)=71.523 | | E(HARM)=0.000 E(CDIH)=5.562 E(NCS )=0.000 E(NOE )=13.975 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3785.029 E(kin)=9086.440 temperature=499.482 | | Etotal =-12871.469 grad(E)=36.002 E(BOND)=3372.689 E(ANGL)=2710.929 | | E(DIHE)=1851.957 E(IMPR)=186.568 E(VDW )=760.384 E(ELEC)=-21864.882 | | E(HARM)=0.000 E(CDIH)=21.095 E(NCS )=0.000 E(NOE )=89.789 | | 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 1900 steps ----------------------- | E(kin)+E(total)=479.399 E(kin)=70.857 temperature=3.895 | | Etotal =456.294 grad(E)=0.474 E(BOND)=73.085 E(ANGL)=77.127 | | E(DIHE)=22.281 E(IMPR)=11.473 E(VDW )=230.553 E(ELEC)=617.677 | | E(HARM)=0.000 E(CDIH)=5.641 E(NCS )=0.000 E(NOE )=9.453 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 763733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3696.501 E(kin)=9083.065 temperature=499.296 | | Etotal =-12779.566 grad(E)=35.775 E(BOND)=3349.729 E(ANGL)=2701.190 | | E(DIHE)=1828.328 E(IMPR)=188.399 E(VDW )=748.786 E(ELEC)=-21700.149 | | E(HARM)=0.000 E(CDIH)=14.392 E(NCS )=0.000 E(NOE )=89.759 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3648.630 E(kin)=9107.122 temperature=500.619 | | Etotal =-12755.753 grad(E)=35.721 E(BOND)=3305.735 E(ANGL)=2697.802 | | E(DIHE)=1844.193 E(IMPR)=188.360 E(VDW )=702.905 E(ELEC)=-21603.714 | | E(HARM)=0.000 E(CDIH)=18.865 E(NCS )=0.000 E(NOE )=90.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.277 E(kin)=50.141 temperature=2.756 | | Etotal =55.080 grad(E)=0.223 E(BOND)=41.171 E(ANGL)=45.392 | | E(DIHE)=14.372 E(IMPR)=6.338 E(VDW )=47.576 E(ELEC)=81.890 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=9.391 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3781.532 E(kin)=9086.971 temperature=499.511 | | Etotal =-12868.502 grad(E)=35.995 E(BOND)=3370.972 E(ANGL)=2710.593 | | E(DIHE)=1851.758 E(IMPR)=186.614 E(VDW )=758.911 E(ELEC)=-21858.185 | | E(HARM)=0.000 E(CDIH)=21.038 E(NCS )=0.000 E(NOE )=89.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=473.722 E(kin)=70.478 temperature=3.874 | | Etotal =450.864 grad(E)=0.471 E(BOND)=73.212 E(ANGL)=76.506 | | E(DIHE)=22.148 E(IMPR)=11.374 E(VDW )=227.887 E(ELEC)=611.243 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=9.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3576.209 E(kin)=9104.061 temperature=500.450 | | Etotal =-12680.271 grad(E)=35.560 E(BOND)=3222.581 E(ANGL)=2676.823 | | E(DIHE)=1842.067 E(IMPR)=185.782 E(VDW )=668.763 E(ELEC)=-21404.946 | | E(HARM)=0.000 E(CDIH)=14.920 E(NCS )=0.000 E(NOE )=113.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3715.202 E(kin)=9079.741 temperature=499.113 | | Etotal =-12794.943 grad(E)=35.664 E(BOND)=3290.800 E(ANGL)=2651.849 | | E(DIHE)=1833.401 E(IMPR)=185.433 E(VDW )=697.217 E(ELEC)=-21561.788 | | E(HARM)=0.000 E(CDIH)=22.153 E(NCS )=0.000 E(NOE )=85.992 | | 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)=69.516 E(kin)=59.174 temperature=3.253 | | Etotal =100.334 grad(E)=0.198 E(BOND)=50.511 E(ANGL)=41.909 | | E(DIHE)=5.507 E(IMPR)=9.221 E(VDW )=38.407 E(ELEC)=98.138 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=14.251 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-3779.874 E(kin)=9086.790 temperature=499.501 | | Etotal =-12866.663 grad(E)=35.986 E(BOND)=3368.968 E(ANGL)=2709.124 | | E(DIHE)=1851.299 E(IMPR)=186.584 E(VDW )=757.368 E(ELEC)=-21850.775 | | E(HARM)=0.000 E(CDIH)=21.066 E(NCS )=0.000 E(NOE )=89.702 | | 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 2000 steps ----------------------- | E(kin)+E(total)=468.007 E(kin)=70.226 temperature=3.860 | | Etotal =445.623 grad(E)=0.469 E(BOND)=73.800 E(ANGL)=76.386 | | E(DIHE)=22.073 E(IMPR)=11.327 E(VDW )=225.308 E(ELEC)=605.524 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=9.619 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6103 SELRPN: 0 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/ps] : -0.00457 0.04408 -0.00558 ang. mom. [amu A/ps] : 82444.87829 84573.69699 -28897.10558 kin. ener. [Kcal/mol] : 0.72754 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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 15181 exclusions, 5043 interactions(1-4) and 10138 GB exclusions NBONDS: found 763093 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)=-867.540 E(kin)=9106.088 temperature=500.562 | | Etotal =-9973.628 grad(E)=44.585 E(BOND)=4565.043 E(ANGL)=2738.646 | | E(DIHE)=3070.112 E(IMPR)=260.095 E(VDW )=668.763 E(ELEC)=-21404.946 | | E(HARM)=0.000 E(CDIH)=14.920 E(NCS )=0.000 E(NOE )=113.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2215.125 E(kin)=9112.123 temperature=500.893 | | Etotal =-11327.248 grad(E)=38.910 E(BOND)=3366.572 E(ANGL)=2739.414 | | E(DIHE)=2896.369 E(IMPR)=226.874 E(VDW )=622.193 E(ELEC)=-21280.581 | | E(HARM)=0.000 E(CDIH)=16.133 E(NCS )=0.000 E(NOE )=85.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1937.597 E(kin)=9249.034 temperature=508.419 | | Etotal =-11186.631 grad(E)=39.452 E(BOND)=3499.506 E(ANGL)=2630.021 | | E(DIHE)=2939.991 E(IMPR)=235.133 E(VDW )=625.580 E(ELEC)=-21232.763 | | E(HARM)=0.000 E(CDIH)=21.717 E(NCS )=0.000 E(NOE )=94.184 | | 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)=321.965 E(kin)=244.397 temperature=13.435 | | Etotal =207.980 grad(E)=1.134 E(BOND)=156.304 E(ANGL)=68.771 | | E(DIHE)=38.441 E(IMPR)=11.090 E(VDW )=73.030 E(ELEC)=74.842 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=12.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2154.478 E(kin)=9080.402 temperature=499.150 | | Etotal =-11234.880 grad(E)=39.443 E(BOND)=3434.091 E(ANGL)=2646.714 | | E(DIHE)=2930.189 E(IMPR)=231.810 E(VDW )=634.026 E(ELEC)=-21232.495 | | E(HARM)=0.000 E(CDIH)=37.536 E(NCS )=0.000 E(NOE )=83.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2237.770 E(kin)=9090.279 temperature=499.693 | | Etotal =-11328.048 grad(E)=38.997 E(BOND)=3422.519 E(ANGL)=2639.411 | | E(DIHE)=2912.154 E(IMPR)=233.704 E(VDW )=606.232 E(ELEC)=-21262.441 | | E(HARM)=0.000 E(CDIH)=24.609 E(NCS )=0.000 E(NOE )=95.765 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.681 E(kin)=76.263 temperature=4.192 | | Etotal =77.152 grad(E)=0.229 E(BOND)=65.071 E(ANGL)=41.867 | | E(DIHE)=19.514 E(IMPR)=5.416 E(VDW )=65.114 E(ELEC)=76.202 | | E(HARM)=0.000 E(CDIH)=7.172 E(NCS )=0.000 E(NOE )=11.912 | | 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)=-2087.684 E(kin)=9169.656 temperature=504.056 | | Etotal =-11257.340 grad(E)=39.225 E(BOND)=3461.012 E(ANGL)=2634.716 | | E(DIHE)=2926.073 E(IMPR)=234.418 E(VDW )=615.906 E(ELEC)=-21247.602 | | E(HARM)=0.000 E(CDIH)=23.163 E(NCS )=0.000 E(NOE )=94.974 | | 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)=273.288 E(kin)=197.671 temperature=10.866 | | Etotal =172.058 grad(E)=0.849 E(BOND)=125.755 E(ANGL)=57.124 | | E(DIHE)=33.511 E(IMPR)=8.756 E(VDW )=69.859 E(ELEC)=76.969 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=12.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2188.752 E(kin)=9189.354 temperature=505.139 | | Etotal =-11378.105 grad(E)=38.977 E(BOND)=3287.664 E(ANGL)=2607.643 | | E(DIHE)=2881.103 E(IMPR)=212.455 E(VDW )=578.448 E(ELEC)=-21088.788 | | E(HARM)=0.000 E(CDIH)=30.722 E(NCS )=0.000 E(NOE )=112.648 | | 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)=-2165.330 E(kin)=9103.468 temperature=500.418 | | Etotal =-11268.799 grad(E)=38.975 E(BOND)=3410.728 E(ANGL)=2601.522 | | E(DIHE)=2914.212 E(IMPR)=230.417 E(VDW )=608.077 E(ELEC)=-21157.547 | | E(HARM)=0.000 E(CDIH)=26.438 E(NCS )=0.000 E(NOE )=97.354 | | 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)=29.985 E(kin)=83.008 temperature=4.563 | | Etotal =86.666 grad(E)=0.361 E(BOND)=68.209 E(ANGL)=41.631 | | E(DIHE)=19.941 E(IMPR)=10.213 E(VDW )=22.190 E(ELEC)=50.706 | | E(HARM)=0.000 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=8.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2113.566 E(kin)=9147.594 temperature=502.843 | | Etotal =-11261.159 grad(E)=39.141 E(BOND)=3444.251 E(ANGL)=2623.651 | | E(DIHE)=2922.119 E(IMPR)=233.085 E(VDW )=613.296 E(ELEC)=-21217.584 | | E(HARM)=0.000 E(CDIH)=24.255 E(NCS )=0.000 E(NOE )=95.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=226.783 E(kin)=171.230 temperature=9.412 | | Etotal =149.227 grad(E)=0.734 E(BOND)=112.497 E(ANGL)=54.754 | | E(DIHE)=30.207 E(IMPR)=9.457 E(VDW )=58.577 E(ELEC)=81.294 | | E(HARM)=0.000 E(CDIH)=6.683 E(NCS )=0.000 E(NOE )=11.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2232.471 E(kin)=9050.139 temperature=497.486 | | Etotal =-11282.611 grad(E)=38.967 E(BOND)=3341.053 E(ANGL)=2665.682 | | E(DIHE)=2904.045 E(IMPR)=231.901 E(VDW )=612.890 E(ELEC)=-21169.048 | | E(HARM)=0.000 E(CDIH)=26.811 E(NCS )=0.000 E(NOE )=104.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2203.542 E(kin)=9098.661 temperature=500.153 | | Etotal =-11302.202 grad(E)=38.816 E(BOND)=3387.356 E(ANGL)=2612.997 | | E(DIHE)=2906.649 E(IMPR)=219.303 E(VDW )=560.369 E(ELEC)=-21116.832 | | E(HARM)=0.000 E(CDIH)=26.536 E(NCS )=0.000 E(NOE )=101.421 | | 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)=19.041 E(kin)=57.156 temperature=3.142 | | Etotal =60.617 grad(E)=0.322 E(BOND)=57.365 E(ANGL)=44.322 | | E(DIHE)=13.235 E(IMPR)=8.146 E(VDW )=23.126 E(ELEC)=20.154 | | E(HARM)=0.000 E(CDIH)=3.959 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2136.060 E(kin)=9135.360 temperature=502.171 | | Etotal =-11271.420 grad(E)=39.060 E(BOND)=3430.027 E(ANGL)=2620.988 | | E(DIHE)=2918.251 E(IMPR)=229.639 E(VDW )=600.065 E(ELEC)=-21192.396 | | E(HARM)=0.000 E(CDIH)=24.825 E(NCS )=0.000 E(NOE )=97.181 | | 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 200 steps ----------------------- | E(kin)+E(total)=200.453 E(kin)=152.497 temperature=8.383 | | Etotal =133.926 grad(E)=0.671 E(BOND)=104.505 E(ANGL)=52.544 | | E(DIHE)=27.803 E(IMPR)=10.922 E(VDW )=56.854 E(ELEC)=83.435 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=10.519 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/ps] : -0.03869 -0.04806 -0.06211 ang. mom. [amu A/ps] :-177211.07697 -18163.82773 -45390.58784 kin. ener. [Kcal/mol] : 2.79510 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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)=-2477.321 E(kin)=8714.266 temperature=479.023 | | Etotal =-11191.586 grad(E)=38.298 E(BOND)=3271.388 E(ANGL)=2733.611 | | E(DIHE)=2904.045 E(IMPR)=324.662 E(VDW )=612.890 E(ELEC)=-21169.048 | | E(HARM)=0.000 E(CDIH)=26.811 E(NCS )=0.000 E(NOE )=104.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3029.358 E(kin)=8657.087 temperature=475.880 | | Etotal =-11686.445 grad(E)=36.081 E(BOND)=2961.628 E(ANGL)=2464.470 | | E(DIHE)=2894.650 E(IMPR)=272.515 E(VDW )=557.564 E(ELEC)=-20953.136 | | E(HARM)=0.000 E(CDIH)=15.182 E(NCS )=0.000 E(NOE )=100.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2972.671 E(kin)=8703.527 temperature=478.433 | | Etotal =-11676.199 grad(E)=36.143 E(BOND)=3016.706 E(ANGL)=2444.520 | | E(DIHE)=2891.146 E(IMPR)=280.641 E(VDW )=571.611 E(ELEC)=-20998.347 | | E(HARM)=0.000 E(CDIH)=18.789 E(NCS )=0.000 E(NOE )=98.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.078 E(kin)=138.832 temperature=7.632 | | Etotal =88.780 grad(E)=0.613 E(BOND)=82.923 E(ANGL)=51.183 | | E(DIHE)=7.489 E(IMPR)=13.688 E(VDW )=39.132 E(ELEC)=75.408 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=10.094 | | 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 759647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3134.508 E(kin)=8634.311 temperature=474.628 | | Etotal =-11768.819 grad(E)=36.151 E(BOND)=3013.338 E(ANGL)=2453.535 | | E(DIHE)=2930.410 E(IMPR)=272.070 E(VDW )=630.899 E(ELEC)=-21188.447 | | E(HARM)=0.000 E(CDIH)=18.211 E(NCS )=0.000 E(NOE )=101.166 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3078.394 E(kin)=8654.238 temperature=475.723 | | Etotal =-11732.632 grad(E)=36.047 E(BOND)=3004.461 E(ANGL)=2432.205 | | E(DIHE)=2914.043 E(IMPR)=273.145 E(VDW )=518.313 E(ELEC)=-20988.539 | | E(HARM)=0.000 E(CDIH)=18.589 E(NCS )=0.000 E(NOE )=95.152 | | 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)=36.374 E(kin)=46.371 temperature=2.549 | | Etotal =56.603 grad(E)=0.166 E(BOND)=38.433 E(ANGL)=34.821 | | E(DIHE)=13.674 E(IMPR)=7.937 E(VDW )=57.544 E(ELEC)=88.090 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=6.453 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3025.533 E(kin)=8678.883 temperature=477.078 | | Etotal =-11704.415 grad(E)=36.095 E(BOND)=3010.583 E(ANGL)=2438.362 | | E(DIHE)=2902.594 E(IMPR)=276.893 E(VDW )=544.962 E(ELEC)=-20993.443 | | E(HARM)=0.000 E(CDIH)=18.689 E(NCS )=0.000 E(NOE )=96.943 | | 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)=108.565 E(kin)=106.394 temperature=5.848 | | Etotal =79.618 grad(E)=0.451 E(BOND)=64.916 E(ANGL)=44.204 | | E(DIHE)=15.893 E(IMPR)=11.799 E(VDW )=55.960 E(ELEC)=82.141 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=8.659 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3163.751 E(kin)=8561.384 temperature=470.619 | | Etotal =-11725.135 grad(E)=36.044 E(BOND)=3026.518 E(ANGL)=2499.573 | | E(DIHE)=2897.534 E(IMPR)=260.999 E(VDW )=617.121 E(ELEC)=-21147.072 | | E(HARM)=0.000 E(CDIH)=23.224 E(NCS )=0.000 E(NOE )=96.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3112.450 E(kin)=8642.144 temperature=475.059 | | Etotal =-11754.594 grad(E)=35.969 E(BOND)=3009.175 E(ANGL)=2437.667 | | E(DIHE)=2909.441 E(IMPR)=262.003 E(VDW )=560.099 E(ELEC)=-21046.498 | | E(HARM)=0.000 E(CDIH)=19.904 E(NCS )=0.000 E(NOE )=93.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.690 E(kin)=42.244 temperature=2.322 | | Etotal =52.555 grad(E)=0.170 E(BOND)=37.678 E(ANGL)=35.597 | | E(DIHE)=13.097 E(IMPR)=8.435 E(VDW )=28.264 E(ELEC)=57.369 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=6.390 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3054.505 E(kin)=8666.637 temperature=476.405 | | Etotal =-11721.142 grad(E)=36.053 E(BOND)=3010.114 E(ANGL)=2438.131 | | E(DIHE)=2904.877 E(IMPR)=271.930 E(VDW )=550.007 E(ELEC)=-21011.128 | | E(HARM)=0.000 E(CDIH)=19.094 E(NCS )=0.000 E(NOE )=95.834 | | 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 150 steps ----------------------- | E(kin)+E(total)=99.687 E(kin)=91.876 temperature=5.050 | | Etotal =75.540 grad(E)=0.386 E(BOND)=57.298 E(ANGL)=41.535 | | E(DIHE)=15.362 E(IMPR)=12.876 E(VDW )=49.040 E(ELEC)=78.871 | | E(HARM)=0.000 E(CDIH)=4.872 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 760196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3198.463 E(kin)=8608.920 temperature=473.232 | | Etotal =-11807.384 grad(E)=36.146 E(BOND)=3026.792 E(ANGL)=2385.230 | | E(DIHE)=2908.053 E(IMPR)=248.877 E(VDW )=668.589 E(ELEC)=-21177.046 | | E(HARM)=0.000 E(CDIH)=22.828 E(NCS )=0.000 E(NOE )=109.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3181.603 E(kin)=8647.718 temperature=475.365 | | Etotal =-11829.321 grad(E)=35.873 E(BOND)=2995.495 E(ANGL)=2408.886 | | E(DIHE)=2912.866 E(IMPR)=260.537 E(VDW )=632.388 E(ELEC)=-21161.458 | | E(HARM)=0.000 E(CDIH)=18.849 E(NCS )=0.000 E(NOE )=103.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.851 E(kin)=48.145 temperature=2.647 | | Etotal =52.779 grad(E)=0.190 E(BOND)=42.825 E(ANGL)=37.657 | | E(DIHE)=10.976 E(IMPR)=8.998 E(VDW )=40.024 E(ELEC)=45.479 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=6.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3086.280 E(kin)=8661.907 temperature=476.145 | | Etotal =-11748.187 grad(E)=36.008 E(BOND)=3006.459 E(ANGL)=2430.819 | | E(DIHE)=2906.874 E(IMPR)=269.081 E(VDW )=570.602 E(ELEC)=-21048.710 | | E(HARM)=0.000 E(CDIH)=19.033 E(NCS )=0.000 E(NOE )=97.654 | | 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 200 steps ----------------------- | E(kin)+E(total)=103.537 E(kin)=83.531 temperature=4.592 | | Etotal =84.678 grad(E)=0.356 E(BOND)=54.414 E(ANGL)=42.529 | | E(DIHE)=14.802 E(IMPR)=12.997 E(VDW )=58.963 E(ELEC)=97.056 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=8.358 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/ps] : -0.01925 0.02550 -0.04152 ang. mom. [amu A/ps] :-453616.40680-265917.06631 199403.81903 kin. ener. [Kcal/mol] : 1.00102 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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)=-3409.506 E(kin)=8293.358 temperature=455.886 | | Etotal =-11702.864 grad(E)=35.678 E(BOND)=2969.846 E(ANGL)=2447.145 | | E(DIHE)=2908.053 E(IMPR)=348.427 E(VDW )=668.589 E(ELEC)=-21177.046 | | E(HARM)=0.000 E(CDIH)=22.828 E(NCS )=0.000 E(NOE )=109.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3936.929 E(kin)=8132.125 temperature=447.023 | | Etotal =-12069.054 grad(E)=34.651 E(BOND)=2769.880 E(ANGL)=2356.089 | | E(DIHE)=2880.694 E(IMPR)=294.678 E(VDW )=617.927 E(ELEC)=-21093.655 | | E(HARM)=0.000 E(CDIH)=15.439 E(NCS )=0.000 E(NOE )=89.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3829.887 E(kin)=8246.076 temperature=453.287 | | Etotal =-12075.962 grad(E)=34.417 E(BOND)=2788.981 E(ANGL)=2309.119 | | E(DIHE)=2910.417 E(IMPR)=303.337 E(VDW )=580.283 E(ELEC)=-21082.338 | | E(HARM)=0.000 E(CDIH)=16.644 E(NCS )=0.000 E(NOE )=97.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.571 E(kin)=90.309 temperature=4.964 | | Etotal =84.845 grad(E)=0.280 E(BOND)=55.723 E(ANGL)=55.048 | | E(DIHE)=11.763 E(IMPR)=18.334 E(VDW )=28.890 E(ELEC)=40.302 | | E(HARM)=0.000 E(CDIH)=4.573 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 | ------------------------------------------------------------------------------- NBONDS: found 759220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3947.324 E(kin)=8147.431 temperature=447.864 | | Etotal =-12094.755 grad(E)=34.532 E(BOND)=2804.369 E(ANGL)=2326.234 | | E(DIHE)=2893.888 E(IMPR)=281.709 E(VDW )=592.899 E(ELEC)=-21090.587 | | E(HARM)=0.000 E(CDIH)=11.283 E(NCS )=0.000 E(NOE )=85.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3928.403 E(kin)=8188.799 temperature=450.138 | | Etotal =-12117.202 grad(E)=34.318 E(BOND)=2786.399 E(ANGL)=2286.332 | | E(DIHE)=2894.725 E(IMPR)=290.779 E(VDW )=585.082 E(ELEC)=-21071.122 | | E(HARM)=0.000 E(CDIH)=17.964 E(NCS )=0.000 E(NOE )=92.639 | | 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)=37.197 E(kin)=57.159 temperature=3.142 | | Etotal =67.460 grad(E)=0.339 E(BOND)=54.855 E(ANGL)=40.018 | | E(DIHE)=9.780 E(IMPR)=12.859 E(VDW )=37.564 E(ELEC)=43.345 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=3.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3879.145 E(kin)=8217.437 temperature=451.713 | | Etotal =-12096.582 grad(E)=34.367 E(BOND)=2787.690 E(ANGL)=2297.726 | | E(DIHE)=2902.571 E(IMPR)=297.058 E(VDW )=582.683 E(ELEC)=-21076.730 | | E(HARM)=0.000 E(CDIH)=17.304 E(NCS )=0.000 E(NOE )=95.116 | | 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 100 steps ----------------------- | E(kin)+E(total)=112.779 E(kin)=80.818 temperature=4.443 | | Etotal =79.372 grad(E)=0.315 E(BOND)=55.305 E(ANGL)=49.454 | | E(DIHE)=13.363 E(IMPR)=17.034 E(VDW )=33.594 E(ELEC)=42.225 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=6.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4069.255 E(kin)=8163.964 temperature=448.773 | | Etotal =-12233.219 grad(E)=34.517 E(BOND)=2818.059 E(ANGL)=2280.409 | | E(DIHE)=2893.125 E(IMPR)=296.268 E(VDW )=648.292 E(ELEC)=-21280.739 | | E(HARM)=0.000 E(CDIH)=13.072 E(NCS )=0.000 E(NOE )=98.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4000.227 E(kin)=8202.103 temperature=450.870 | | Etotal =-12202.330 grad(E)=34.251 E(BOND)=2767.059 E(ANGL)=2255.253 | | E(DIHE)=2892.684 E(IMPR)=292.226 E(VDW )=523.977 E(ELEC)=-21051.470 | | E(HARM)=0.000 E(CDIH)=19.639 E(NCS )=0.000 E(NOE )=98.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.723 E(kin)=66.610 temperature=3.662 | | Etotal =92.957 grad(E)=0.406 E(BOND)=68.497 E(ANGL)=49.524 | | E(DIHE)=12.639 E(IMPR)=10.416 E(VDW )=70.762 E(ELEC)=94.307 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=7.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3919.506 E(kin)=8212.326 temperature=451.432 | | Etotal =-12131.831 grad(E)=34.329 E(BOND)=2780.813 E(ANGL)=2283.568 | | E(DIHE)=2899.276 E(IMPR)=295.447 E(VDW )=563.114 E(ELEC)=-21068.310 | | E(HARM)=0.000 E(CDIH)=18.082 E(NCS )=0.000 E(NOE )=96.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.415 E(kin)=76.718 temperature=4.217 | | Etotal =97.803 grad(E)=0.353 E(BOND)=60.808 E(ANGL)=53.375 | | E(DIHE)=13.929 E(IMPR)=15.323 E(VDW )=56.456 E(ELEC)=65.536 | | E(HARM)=0.000 E(CDIH)=4.475 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 | ------------------------------------------------------------------------------- NBONDS: found 759266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4007.133 E(kin)=8169.425 temperature=449.073 | | Etotal =-12176.558 grad(E)=34.169 E(BOND)=2840.518 E(ANGL)=2250.804 | | E(DIHE)=2901.750 E(IMPR)=306.222 E(VDW )=620.119 E(ELEC)=-21220.081 | | E(HARM)=0.000 E(CDIH)=24.670 E(NCS )=0.000 E(NOE )=99.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4060.014 E(kin)=8178.433 temperature=449.569 | | Etotal =-12238.448 grad(E)=34.219 E(BOND)=2764.259 E(ANGL)=2237.548 | | E(DIHE)=2889.190 E(IMPR)=298.560 E(VDW )=637.439 E(ELEC)=-21184.004 | | E(HARM)=0.000 E(CDIH)=18.386 E(NCS )=0.000 E(NOE )=100.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.611 E(kin)=63.933 temperature=3.514 | | Etotal =72.296 grad(E)=0.440 E(BOND)=53.774 E(ANGL)=48.773 | | E(DIHE)=14.526 E(IMPR)=10.232 E(VDW )=25.535 E(ELEC)=61.685 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=6.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3954.633 E(kin)=8203.853 temperature=450.966 | | Etotal =-12158.485 grad(E)=34.301 E(BOND)=2776.675 E(ANGL)=2272.063 | | E(DIHE)=2896.754 E(IMPR)=296.225 E(VDW )=581.695 E(ELEC)=-21097.234 | | E(HARM)=0.000 E(CDIH)=18.158 E(NCS )=0.000 E(NOE )=97.178 | | 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 200 steps ----------------------- | E(kin)+E(total)=117.034 E(kin)=75.176 temperature=4.132 | | Etotal =103.015 grad(E)=0.379 E(BOND)=59.561 E(ANGL)=55.933 | | E(DIHE)=14.742 E(IMPR)=14.286 E(VDW )=59.911 E(ELEC)=81.745 | | E(HARM)=0.000 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=7.123 | | 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] : 14.85984 -36.47802 -25.36776 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/ps] : 0.06661 0.05199 -0.06352 ang. mom. [amu A/ps] :-302646.48477 83959.47450 98701.25094 kin. ener. [Kcal/mol] : 4.07485 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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)=-4282.759 E(kin)=7759.463 temperature=426.538 | | Etotal =-12042.221 grad(E)=33.857 E(BOND)=2792.508 E(ANGL)=2310.662 | | E(DIHE)=2901.750 E(IMPR)=428.711 E(VDW )=620.119 E(ELEC)=-21220.081 | | E(HARM)=0.000 E(CDIH)=24.670 E(NCS )=0.000 E(NOE )=99.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4836.006 E(kin)=7871.016 temperature=432.670 | | Etotal =-12707.022 grad(E)=32.554 E(BOND)=2633.048 E(ANGL)=2077.208 | | E(DIHE)=2888.560 E(IMPR)=315.302 E(VDW )=581.999 E(ELEC)=-21321.632 | | E(HARM)=0.000 E(CDIH)=18.960 E(NCS )=0.000 E(NOE )=99.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4680.624 E(kin)=7800.827 temperature=428.811 | | Etotal =-12481.450 grad(E)=33.068 E(BOND)=2616.859 E(ANGL)=2163.071 | | E(DIHE)=2902.748 E(IMPR)=338.778 E(VDW )=585.275 E(ELEC)=-21207.029 | | E(HARM)=0.000 E(CDIH)=18.716 E(NCS )=0.000 E(NOE )=100.132 | | 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)=161.857 E(kin)=79.052 temperature=4.345 | | Etotal =123.231 grad(E)=0.355 E(BOND)=53.398 E(ANGL)=56.861 | | E(DIHE)=10.658 E(IMPR)=28.914 E(VDW )=24.196 E(ELEC)=47.792 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=8.748 | | 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 758002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5009.719 E(kin)=7662.981 temperature=421.234 | | Etotal =-12672.700 grad(E)=32.825 E(BOND)=2684.547 E(ANGL)=2059.692 | | E(DIHE)=2925.746 E(IMPR)=299.017 E(VDW )=576.329 E(ELEC)=-21323.543 | | E(HARM)=0.000 E(CDIH)=16.107 E(NCS )=0.000 E(NOE )=89.405 | | 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)=-4992.009 E(kin)=7748.528 temperature=425.937 | | Etotal =-12740.536 grad(E)=32.728 E(BOND)=2578.172 E(ANGL)=2107.025 | | E(DIHE)=2898.840 E(IMPR)=308.294 E(VDW )=611.835 E(ELEC)=-21356.954 | | E(HARM)=0.000 E(CDIH)=18.085 E(NCS )=0.000 E(NOE )=94.168 | | 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 50 steps ----------------------- | E(kin)+E(total)=43.333 E(kin)=56.928 temperature=3.129 | | Etotal =47.236 grad(E)=0.203 E(BOND)=61.001 E(ANGL)=33.072 | | E(DIHE)=11.731 E(IMPR)=13.817 E(VDW )=30.705 E(ELEC)=54.696 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=5.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4836.316 E(kin)=7774.677 temperature=427.374 | | Etotal =-12610.993 grad(E)=32.898 E(BOND)=2597.515 E(ANGL)=2135.048 | | E(DIHE)=2900.794 E(IMPR)=323.536 E(VDW )=598.555 E(ELEC)=-21281.991 | | E(HARM)=0.000 E(CDIH)=18.400 E(NCS )=0.000 E(NOE )=97.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=195.647 E(kin)=73.680 temperature=4.050 | | Etotal =159.656 grad(E)=0.335 E(BOND)=60.501 E(ANGL)=54.302 | | E(DIHE)=11.376 E(IMPR)=27.309 E(VDW )=30.667 E(ELEC)=90.870 | | E(HARM)=0.000 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=7.949 | | 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 757570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5093.284 E(kin)=7831.412 temperature=430.493 | | Etotal =-12924.696 grad(E)=32.385 E(BOND)=2543.742 E(ANGL)=2082.429 | | E(DIHE)=2893.082 E(IMPR)=318.845 E(VDW )=616.356 E(ELEC)=-21486.373 | | E(HARM)=0.000 E(CDIH)=12.728 E(NCS )=0.000 E(NOE )=94.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5007.136 E(kin)=7745.806 temperature=425.787 | | Etotal =-12752.942 grad(E)=32.670 E(BOND)=2580.218 E(ANGL)=2111.304 | | E(DIHE)=2894.737 E(IMPR)=320.034 E(VDW )=612.044 E(ELEC)=-21381.091 | | E(HARM)=0.000 E(CDIH)=15.407 E(NCS )=0.000 E(NOE )=94.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.186 E(kin)=49.962 temperature=2.746 | | Etotal =64.133 grad(E)=0.197 E(BOND)=61.033 E(ANGL)=29.366 | | E(DIHE)=20.483 E(IMPR)=17.286 E(VDW )=45.702 E(ELEC)=76.954 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=5.832 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4893.256 E(kin)=7765.054 temperature=426.845 | | Etotal =-12658.310 grad(E)=32.822 E(BOND)=2591.750 E(ANGL)=2127.133 | | E(DIHE)=2898.775 E(IMPR)=322.369 E(VDW )=603.051 E(ELEC)=-21315.025 | | E(HARM)=0.000 E(CDIH)=17.403 E(NCS )=0.000 E(NOE )=96.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.531 E(kin)=68.092 temperature=3.743 | | Etotal =151.136 grad(E)=0.315 E(BOND)=61.225 E(ANGL)=48.770 | | E(DIHE)=15.306 E(IMPR)=24.485 E(VDW )=36.928 E(ELEC)=98.292 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=7.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4988.983 E(kin)=7698.649 temperature=423.195 | | Etotal =-12687.632 grad(E)=32.928 E(BOND)=2593.220 E(ANGL)=2179.676 | | E(DIHE)=2892.315 E(IMPR)=313.656 E(VDW )=572.808 E(ELEC)=-21349.388 | | E(HARM)=0.000 E(CDIH)=17.641 E(NCS )=0.000 E(NOE )=92.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5034.123 E(kin)=7715.463 temperature=424.119 | | Etotal =-12749.586 grad(E)=32.697 E(BOND)=2574.582 E(ANGL)=2117.145 | | E(DIHE)=2890.388 E(IMPR)=315.785 E(VDW )=640.902 E(ELEC)=-21402.537 | | E(HARM)=0.000 E(CDIH)=16.761 E(NCS )=0.000 E(NOE )=97.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.528 E(kin)=55.315 temperature=3.041 | | Etotal =70.701 grad(E)=0.226 E(BOND)=55.634 E(ANGL)=31.560 | | E(DIHE)=7.610 E(IMPR)=8.679 E(VDW )=24.324 E(ELEC)=64.608 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=5.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4928.473 E(kin)=7752.656 temperature=426.164 | | Etotal =-12681.129 grad(E)=32.791 E(BOND)=2587.458 E(ANGL)=2124.636 | | E(DIHE)=2896.678 E(IMPR)=320.723 E(VDW )=612.514 E(ELEC)=-21336.903 | | E(HARM)=0.000 E(CDIH)=17.242 E(NCS )=0.000 E(NOE )=96.523 | | 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 200 steps ----------------------- | E(kin)+E(total)=169.147 E(kin)=68.581 temperature=3.770 | | Etotal =141.221 grad(E)=0.300 E(BOND)=60.336 E(ANGL)=45.295 | | E(DIHE)=14.261 E(IMPR)=21.831 E(VDW )=37.938 E(ELEC)=98.618 | | E(HARM)=0.000 E(CDIH)=4.633 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/ps] : 0.02258 0.01181 -0.01033 ang. mom. [amu A/ps] :-104341.41171 57022.55910 -58689.31894 kin. ener. [Kcal/mol] : 0.27576 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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)=-5277.728 E(kin)=7269.557 temperature=399.608 | | Etotal =-12547.284 grad(E)=32.706 E(BOND)=2549.843 E(ANGL)=2237.937 | | E(DIHE)=2892.315 E(IMPR)=439.119 E(VDW )=572.808 E(ELEC)=-21349.388 | | E(HARM)=0.000 E(CDIH)=17.641 E(NCS )=0.000 E(NOE )=92.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5837.381 E(kin)=7326.305 temperature=402.727 | | Etotal =-13163.686 grad(E)=31.625 E(BOND)=2424.697 E(ANGL)=2036.586 | | E(DIHE)=2889.461 E(IMPR)=327.015 E(VDW )=647.110 E(ELEC)=-21595.530 | | E(HARM)=0.000 E(CDIH)=10.776 E(NCS )=0.000 E(NOE )=96.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5607.763 E(kin)=7346.261 temperature=403.824 | | Etotal =-12954.024 grad(E)=31.715 E(BOND)=2498.597 E(ANGL)=2030.248 | | E(DIHE)=2894.580 E(IMPR)=345.941 E(VDW )=609.728 E(ELEC)=-21447.295 | | E(HARM)=0.000 E(CDIH)=12.841 E(NCS )=0.000 E(NOE )=101.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.049 E(kin)=60.085 temperature=3.303 | | Etotal =145.267 grad(E)=0.418 E(BOND)=49.289 E(ANGL)=59.540 | | E(DIHE)=3.545 E(IMPR)=24.582 E(VDW )=19.884 E(ELEC)=67.914 | | E(HARM)=0.000 E(CDIH)=3.649 E(NCS )=0.000 E(NOE )=11.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6078.487 E(kin)=7217.316 temperature=396.736 | | Etotal =-13295.803 grad(E)=31.658 E(BOND)=2574.534 E(ANGL)=1913.884 | | E(DIHE)=2897.273 E(IMPR)=301.268 E(VDW )=788.806 E(ELEC)=-21889.621 | | E(HARM)=0.000 E(CDIH)=20.777 E(NCS )=0.000 E(NOE )=97.277 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5970.872 E(kin)=7304.426 temperature=401.524 | | Etotal =-13275.297 grad(E)=31.362 E(BOND)=2468.527 E(ANGL)=1931.484 | | E(DIHE)=2894.958 E(IMPR)=313.082 E(VDW )=718.140 E(ELEC)=-21711.053 | | E(HARM)=0.000 E(CDIH)=16.838 E(NCS )=0.000 E(NOE )=92.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.877 E(kin)=59.098 temperature=3.249 | | Etotal =78.790 grad(E)=0.317 E(BOND)=48.838 E(ANGL)=38.434 | | E(DIHE)=7.282 E(IMPR)=9.893 E(VDW )=25.428 E(ELEC)=73.601 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=9.991 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5789.317 E(kin)=7325.343 temperature=402.674 | | Etotal =-13114.660 grad(E)=31.538 E(BOND)=2483.562 E(ANGL)=1980.866 | | E(DIHE)=2894.769 E(IMPR)=329.512 E(VDW )=663.934 E(ELEC)=-21579.174 | | E(HARM)=0.000 E(CDIH)=14.839 E(NCS )=0.000 E(NOE )=97.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=216.137 E(kin)=63.158 temperature=3.472 | | Etotal =198.644 grad(E)=0.411 E(BOND)=51.316 E(ANGL)=70.354 | | E(DIHE)=5.730 E(IMPR)=24.920 E(VDW )=58.816 E(ELEC)=149.689 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=11.422 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 757984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6055.304 E(kin)=7356.229 temperature=404.372 | | Etotal =-13411.533 grad(E)=30.983 E(BOND)=2464.644 E(ANGL)=1933.573 | | E(DIHE)=2873.490 E(IMPR)=319.353 E(VDW )=715.338 E(ELEC)=-21821.436 | | E(HARM)=0.000 E(CDIH)=14.909 E(NCS )=0.000 E(NOE )=88.595 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6040.227 E(kin)=7275.350 temperature=399.926 | | Etotal =-13315.577 grad(E)=31.279 E(BOND)=2457.963 E(ANGL)=1937.525 | | E(DIHE)=2890.007 E(IMPR)=314.130 E(VDW )=763.301 E(ELEC)=-21789.262 | | E(HARM)=0.000 E(CDIH)=16.796 E(NCS )=0.000 E(NOE )=93.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.244 E(kin)=53.312 temperature=2.931 | | Etotal =54.968 grad(E)=0.304 E(BOND)=46.021 E(ANGL)=32.064 | | E(DIHE)=13.797 E(IMPR)=12.337 E(VDW )=28.216 E(ELEC)=34.112 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=5.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5872.954 E(kin)=7308.679 temperature=401.758 | | Etotal =-13181.633 grad(E)=31.452 E(BOND)=2475.029 E(ANGL)=1966.419 | | E(DIHE)=2893.182 E(IMPR)=324.384 E(VDW )=697.056 E(ELEC)=-21649.203 | | E(HARM)=0.000 E(CDIH)=15.492 E(NCS )=0.000 E(NOE )=96.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=212.801 E(kin)=64.514 temperature=3.546 | | Etotal =190.483 grad(E)=0.398 E(BOND)=51.061 E(ANGL)=63.717 | | E(DIHE)=9.507 E(IMPR)=22.745 E(VDW )=69.034 E(ELEC)=158.537 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=9.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5984.055 E(kin)=7233.512 temperature=397.626 | | Etotal =-13217.567 grad(E)=31.475 E(BOND)=2528.738 E(ANGL)=1976.459 | | E(DIHE)=2890.105 E(IMPR)=316.784 E(VDW )=718.666 E(ELEC)=-21747.070 | | E(HARM)=0.000 E(CDIH)=13.471 E(NCS )=0.000 E(NOE )=85.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6041.972 E(kin)=7265.945 temperature=399.409 | | Etotal =-13307.917 grad(E)=31.305 E(BOND)=2466.737 E(ANGL)=1957.484 | | E(DIHE)=2888.830 E(IMPR)=306.858 E(VDW )=726.200 E(ELEC)=-21764.322 | | E(HARM)=0.000 E(CDIH)=14.359 E(NCS )=0.000 E(NOE )=95.938 | | 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)=42.610 E(kin)=48.393 temperature=2.660 | | Etotal =64.532 grad(E)=0.179 E(BOND)=42.085 E(ANGL)=23.074 | | E(DIHE)=8.120 E(IMPR)=10.203 E(VDW )=22.610 E(ELEC)=48.615 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=7.407 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5915.208 E(kin)=7297.995 temperature=401.171 | | Etotal =-13213.204 grad(E)=31.415 E(BOND)=2472.956 E(ANGL)=1964.185 | | E(DIHE)=2892.094 E(IMPR)=320.003 E(VDW )=704.342 E(ELEC)=-21677.983 | | E(HARM)=0.000 E(CDIH)=15.208 E(NCS )=0.000 E(NOE )=95.992 | | 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 200 steps ----------------------- | E(kin)+E(total)=199.433 E(kin)=63.635 temperature=3.498 | | Etotal =176.760 grad(E)=0.362 E(BOND)=49.103 E(ANGL)=56.507 | | E(DIHE)=9.371 E(IMPR)=21.717 E(VDW )=62.140 E(ELEC)=148.075 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=9.401 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/ps] : 0.04345 0.00242 -0.01072 ang. mom. [amu A/ps] :-382511.10553-163878.06211 24934.07945 kin. ener. [Kcal/mol] : 0.73263 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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)=-6185.438 E(kin)=6893.885 temperature=378.957 | | Etotal =-13079.323 grad(E)=31.313 E(BOND)=2487.116 E(ANGL)=2029.612 | | E(DIHE)=2890.105 E(IMPR)=443.498 E(VDW )=718.666 E(ELEC)=-21747.070 | | E(HARM)=0.000 E(CDIH)=13.471 E(NCS )=0.000 E(NOE )=85.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6778.695 E(kin)=6811.761 temperature=374.443 | | Etotal =-13590.455 grad(E)=30.090 E(BOND)=2373.494 E(ANGL)=1855.454 | | E(DIHE)=2868.010 E(IMPR)=315.882 E(VDW )=654.352 E(ELEC)=-21776.694 | | E(HARM)=0.000 E(CDIH)=17.618 E(NCS )=0.000 E(NOE )=101.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6620.941 E(kin)=6891.364 temperature=378.818 | | Etotal =-13512.306 grad(E)=30.312 E(BOND)=2369.752 E(ANGL)=1866.851 | | E(DIHE)=2892.797 E(IMPR)=336.397 E(VDW )=647.795 E(ELEC)=-21736.451 | | E(HARM)=0.000 E(CDIH)=16.050 E(NCS )=0.000 E(NOE )=94.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.766 E(kin)=81.548 temperature=4.483 | | Etotal =108.479 grad(E)=0.220 E(BOND)=56.654 E(ANGL)=51.715 | | E(DIHE)=12.506 E(IMPR)=24.284 E(VDW )=17.893 E(ELEC)=30.609 | | E(HARM)=0.000 E(CDIH)=3.025 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 | ------------------------------------------------------------------------------- NBONDS: found 759299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6996.426 E(kin)=6829.602 temperature=375.423 | | Etotal =-13826.028 grad(E)=30.036 E(BOND)=2458.341 E(ANGL)=1818.200 | | E(DIHE)=2902.675 E(IMPR)=313.763 E(VDW )=760.558 E(ELEC)=-22183.104 | | E(HARM)=0.000 E(CDIH)=16.921 E(NCS )=0.000 E(NOE )=86.618 | | 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)=-6869.513 E(kin)=6849.624 temperature=376.524 | | Etotal =-13719.137 grad(E)=30.075 E(BOND)=2354.057 E(ANGL)=1828.663 | | E(DIHE)=2894.237 E(IMPR)=322.284 E(VDW )=748.129 E(ELEC)=-21975.170 | | E(HARM)=0.000 E(CDIH)=16.214 E(NCS )=0.000 E(NOE )=92.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.302 E(kin)=40.187 temperature=2.209 | | Etotal =75.118 grad(E)=0.202 E(BOND)=48.937 E(ANGL)=22.064 | | E(DIHE)=16.995 E(IMPR)=9.687 E(VDW )=55.371 E(ELEC)=120.375 | | E(HARM)=0.000 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=8.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6745.227 E(kin)=6870.494 temperature=377.671 | | Etotal =-13615.722 grad(E)=30.194 E(BOND)=2361.905 E(ANGL)=1847.757 | | E(DIHE)=2893.517 E(IMPR)=329.340 E(VDW )=697.962 E(ELEC)=-21855.811 | | E(HARM)=0.000 E(CDIH)=16.132 E(NCS )=0.000 E(NOE )=93.476 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.504 E(kin)=67.588 temperature=3.715 | | Etotal =139.284 grad(E)=0.242 E(BOND)=53.515 E(ANGL)=44.105 | | E(DIHE)=14.938 E(IMPR)=19.788 E(VDW )=64.883 E(ELEC)=148.190 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=7.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7015.664 E(kin)=6863.158 temperature=377.268 | | Etotal =-13878.822 grad(E)=29.519 E(BOND)=2342.003 E(ANGL)=1825.581 | | E(DIHE)=2888.448 E(IMPR)=311.186 E(VDW )=725.076 E(ELEC)=-22070.734 | | E(HARM)=0.000 E(CDIH)=12.457 E(NCS )=0.000 E(NOE )=87.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7012.193 E(kin)=6824.229 temperature=375.128 | | Etotal =-13836.422 grad(E)=29.873 E(BOND)=2328.059 E(ANGL)=1816.229 | | E(DIHE)=2901.653 E(IMPR)=319.992 E(VDW )=755.191 E(ELEC)=-22067.044 | | E(HARM)=0.000 E(CDIH)=13.544 E(NCS )=0.000 E(NOE )=95.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.857 E(kin)=46.403 temperature=2.551 | | Etotal =49.825 grad(E)=0.195 E(BOND)=45.543 E(ANGL)=25.787 | | E(DIHE)=9.522 E(IMPR)=8.147 E(VDW )=25.280 E(ELEC)=29.872 | | E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=12.151 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6834.216 E(kin)=6855.072 temperature=376.823 | | Etotal =-13689.288 grad(E)=30.087 E(BOND)=2350.623 E(ANGL)=1837.248 | | E(DIHE)=2896.229 E(IMPR)=326.224 E(VDW )=717.038 E(ELEC)=-21926.222 | | E(HARM)=0.000 E(CDIH)=15.269 E(NCS )=0.000 E(NOE )=94.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=190.734 E(kin)=65.106 temperature=3.579 | | Etotal =156.796 grad(E)=0.273 E(BOND)=53.434 E(ANGL)=41.706 | | E(DIHE)=13.917 E(IMPR)=17.395 E(VDW )=61.216 E(ELEC)=157.648 | | E(HARM)=0.000 E(CDIH)=3.130 E(NCS )=0.000 E(NOE )=9.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7080.549 E(kin)=6799.514 temperature=373.769 | | Etotal =-13880.063 grad(E)=29.911 E(BOND)=2354.027 E(ANGL)=1835.420 | | E(DIHE)=2900.540 E(IMPR)=326.447 E(VDW )=750.193 E(ELEC)=-22164.082 | | E(HARM)=0.000 E(CDIH)=15.369 E(NCS )=0.000 E(NOE )=102.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7024.130 E(kin)=6829.920 temperature=375.441 | | Etotal =-13854.050 grad(E)=29.842 E(BOND)=2321.447 E(ANGL)=1806.977 | | E(DIHE)=2900.233 E(IMPR)=318.593 E(VDW )=721.591 E(ELEC)=-22029.565 | | E(HARM)=0.000 E(CDIH)=15.653 E(NCS )=0.000 E(NOE )=91.022 | | 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)=24.721 E(kin)=51.334 temperature=2.822 | | Etotal =56.228 grad(E)=0.192 E(BOND)=47.508 E(ANGL)=32.625 | | E(DIHE)=9.361 E(IMPR)=9.177 E(VDW )=12.492 E(ELEC)=53.623 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=10.393 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6881.694 E(kin)=6848.784 temperature=376.478 | | Etotal =-13730.479 grad(E)=30.026 E(BOND)=2343.329 E(ANGL)=1829.680 | | E(DIHE)=2897.230 E(IMPR)=324.316 E(VDW )=718.176 E(ELEC)=-21952.057 | | E(HARM)=0.000 E(CDIH)=15.365 E(NCS )=0.000 E(NOE )=93.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=184.933 E(kin)=62.901 temperature=3.458 | | Etotal =155.946 grad(E)=0.276 E(BOND)=53.528 E(ANGL)=41.742 | | E(DIHE)=13.045 E(IMPR)=16.091 E(VDW )=53.418 E(ELEC)=146.154 | | E(HARM)=0.000 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=9.791 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/ps] : 0.02124 -0.01331 -0.04103 ang. mom. [amu A/ps] :-174652.61704 57556.78813 86636.81147 kin. ener. [Kcal/mol] : 0.84290 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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)=-7383.757 E(kin)=6350.028 temperature=349.061 | | Etotal =-13733.785 grad(E)=29.836 E(BOND)=2316.887 E(ANGL)=1888.259 | | E(DIHE)=2900.540 E(IMPR)=457.026 E(VDW )=750.193 E(ELEC)=-22164.082 | | E(HARM)=0.000 E(CDIH)=15.369 E(NCS )=0.000 E(NOE )=102.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7947.056 E(kin)=6335.023 temperature=348.236 | | Etotal =-14282.079 grad(E)=29.059 E(BOND)=2243.087 E(ANGL)=1743.449 | | E(DIHE)=2885.949 E(IMPR)=322.195 E(VDW )=772.584 E(ELEC)=-22348.582 | | E(HARM)=0.000 E(CDIH)=15.037 E(NCS )=0.000 E(NOE )=84.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7724.720 E(kin)=6435.330 temperature=353.750 | | Etotal =-14160.050 grad(E)=29.153 E(BOND)=2236.976 E(ANGL)=1756.372 | | E(DIHE)=2902.754 E(IMPR)=329.608 E(VDW )=746.921 E(ELEC)=-22235.136 | | E(HARM)=0.000 E(CDIH)=14.438 E(NCS )=0.000 E(NOE )=88.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.378 E(kin)=48.675 temperature=2.676 | | Etotal =150.804 grad(E)=0.310 E(BOND)=44.610 E(ANGL)=56.008 | | E(DIHE)=6.046 E(IMPR)=32.704 E(VDW )=20.403 E(ELEC)=45.482 | | E(HARM)=0.000 E(CDIH)=2.855 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 765271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7997.397 E(kin)=6263.424 temperature=344.300 | | Etotal =-14260.821 grad(E)=29.363 E(BOND)=2270.555 E(ANGL)=1747.538 | | E(DIHE)=2896.857 E(IMPR)=318.675 E(VDW )=826.441 E(ELEC)=-22429.732 | | E(HARM)=0.000 E(CDIH)=12.239 E(NCS )=0.000 E(NOE )=96.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8004.200 E(kin)=6372.631 temperature=350.304 | | Etotal =-14376.831 grad(E)=28.914 E(BOND)=2215.342 E(ANGL)=1689.424 | | E(DIHE)=2899.757 E(IMPR)=331.019 E(VDW )=848.558 E(ELEC)=-22468.782 | | E(HARM)=0.000 E(CDIH)=16.615 E(NCS )=0.000 E(NOE )=91.236 | | 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)=32.470 E(kin)=36.596 temperature=2.012 | | Etotal =42.409 grad(E)=0.201 E(BOND)=41.099 E(ANGL)=22.744 | | E(DIHE)=9.550 E(IMPR)=13.224 E(VDW )=36.913 E(ELEC)=66.069 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=6.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7864.460 E(kin)=6403.981 temperature=352.027 | | Etotal =-14268.441 grad(E)=29.033 E(BOND)=2226.159 E(ANGL)=1722.898 | | E(DIHE)=2901.255 E(IMPR)=330.313 E(VDW )=797.740 E(ELEC)=-22351.959 | | E(HARM)=0.000 E(CDIH)=15.526 E(NCS )=0.000 E(NOE )=89.627 | | 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 100 steps ----------------------- | E(kin)+E(total)=187.772 E(kin)=53.264 temperature=2.928 | | Etotal =154.980 grad(E)=0.287 E(BOND)=44.234 E(ANGL)=54.292 | | E(DIHE)=8.132 E(IMPR)=24.954 E(VDW )=58.923 E(ELEC)=129.863 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=7.308 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8052.548 E(kin)=6370.448 temperature=350.184 | | Etotal =-14422.995 grad(E)=29.052 E(BOND)=2244.447 E(ANGL)=1701.274 | | E(DIHE)=2885.052 E(IMPR)=320.221 E(VDW )=773.348 E(ELEC)=-22460.739 | | E(HARM)=0.000 E(CDIH)=14.527 E(NCS )=0.000 E(NOE )=98.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7996.141 E(kin)=6375.777 temperature=350.476 | | Etotal =-14371.918 grad(E)=28.949 E(BOND)=2229.891 E(ANGL)=1696.727 | | E(DIHE)=2899.980 E(IMPR)=324.611 E(VDW )=782.930 E(ELEC)=-22410.125 | | E(HARM)=0.000 E(CDIH)=13.623 E(NCS )=0.000 E(NOE )=90.445 | | 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)=27.183 E(kin)=32.953 temperature=1.811 | | Etotal =45.627 grad(E)=0.187 E(BOND)=34.531 E(ANGL)=26.100 | | E(DIHE)=7.066 E(IMPR)=11.915 E(VDW )=24.913 E(ELEC)=42.275 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=8.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7908.353 E(kin)=6394.579 temperature=351.510 | | Etotal =-14302.933 grad(E)=29.005 E(BOND)=2227.403 E(ANGL)=1714.174 | | E(DIHE)=2900.830 E(IMPR)=328.413 E(VDW )=792.803 E(ELEC)=-22371.348 | | E(HARM)=0.000 E(CDIH)=14.892 E(NCS )=0.000 E(NOE )=89.900 | | 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 150 steps ----------------------- | E(kin)+E(total)=166.148 E(kin)=49.296 temperature=2.710 | | Etotal =138.152 grad(E)=0.261 E(BOND)=41.291 E(ANGL)=48.419 | | E(DIHE)=7.816 E(IMPR)=21.672 E(VDW )=50.698 E(ELEC)=112.208 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=7.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8106.463 E(kin)=6386.775 temperature=351.081 | | Etotal =-14493.238 grad(E)=28.953 E(BOND)=2263.882 E(ANGL)=1689.149 | | E(DIHE)=2866.875 E(IMPR)=294.502 E(VDW )=940.370 E(ELEC)=-22658.139 | | E(HARM)=0.000 E(CDIH)=9.356 E(NCS )=0.000 E(NOE )=100.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8075.146 E(kin)=6374.476 temperature=350.405 | | Etotal =-14449.622 grad(E)=28.836 E(BOND)=2229.390 E(ANGL)=1697.812 | | E(DIHE)=2890.982 E(IMPR)=310.777 E(VDW )=879.975 E(ELEC)=-22566.348 | | E(HARM)=0.000 E(CDIH)=14.323 E(NCS )=0.000 E(NOE )=93.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.001 E(kin)=31.704 temperature=1.743 | | Etotal =36.536 grad(E)=0.142 E(BOND)=29.977 E(ANGL)=29.047 | | E(DIHE)=10.386 E(IMPR)=15.037 E(VDW )=41.737 E(ELEC)=62.986 | | E(HARM)=0.000 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=5.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7950.052 E(kin)=6389.554 temperature=351.234 | | Etotal =-14339.605 grad(E)=28.963 E(BOND)=2227.900 E(ANGL)=1710.084 | | E(DIHE)=2898.368 E(IMPR)=324.004 E(VDW )=814.596 E(ELEC)=-22420.098 | | E(HARM)=0.000 E(CDIH)=14.750 E(NCS )=0.000 E(NOE )=90.792 | | 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 200 steps ----------------------- | E(kin)+E(total)=161.277 E(kin)=46.364 temperature=2.549 | | Etotal =136.685 grad(E)=0.248 E(BOND)=38.783 E(ANGL)=44.938 | | E(DIHE)=9.538 E(IMPR)=21.613 E(VDW )=61.547 E(ELEC)=132.531 | | E(HARM)=0.000 E(CDIH)=3.431 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/ps] : 0.03041 0.00224 -0.01162 ang. mom. [amu A/ps] : 43879.86856-173918.34856 -12985.89960 kin. ener. [Kcal/mol] : 0.38821 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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)=-8529.694 E(kin)=5834.645 temperature=320.730 | | Etotal =-14364.339 grad(E)=28.955 E(BOND)=2227.476 E(ANGL)=1736.653 | | E(DIHE)=2866.875 E(IMPR)=412.302 E(VDW )=940.370 E(ELEC)=-22658.139 | | E(HARM)=0.000 E(CDIH)=9.356 E(NCS )=0.000 E(NOE )=100.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8911.149 E(kin)=5948.727 temperature=327.002 | | Etotal =-14859.875 grad(E)=27.850 E(BOND)=2123.785 E(ANGL)=1575.995 | | E(DIHE)=2902.093 E(IMPR)=298.807 E(VDW )=844.967 E(ELEC)=-22716.675 | | E(HARM)=0.000 E(CDIH)=12.776 E(NCS )=0.000 E(NOE )=98.376 | | 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)=-8769.390 E(kin)=5960.561 temperature=327.652 | | Etotal =-14729.950 grad(E)=28.100 E(BOND)=2140.968 E(ANGL)=1618.844 | | E(DIHE)=2897.087 E(IMPR)=318.552 E(VDW )=873.026 E(ELEC)=-22682.469 | | E(HARM)=0.000 E(CDIH)=11.627 E(NCS )=0.000 E(NOE )=92.415 | | 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)=133.501 E(kin)=49.631 temperature=2.728 | | Etotal =121.736 grad(E)=0.328 E(BOND)=35.668 E(ANGL)=46.812 | | E(DIHE)=10.011 E(IMPR)=27.743 E(VDW )=33.988 E(ELEC)=27.831 | | E(HARM)=0.000 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=4.577 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 771613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9115.640 E(kin)=5847.159 temperature=321.418 | | Etotal =-14962.800 grad(E)=27.707 E(BOND)=2159.611 E(ANGL)=1545.155 | | E(DIHE)=2898.779 E(IMPR)=321.543 E(VDW )=865.455 E(ELEC)=-22856.464 | | E(HARM)=0.000 E(CDIH)=13.636 E(NCS )=0.000 E(NOE )=89.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8994.032 E(kin)=5934.986 temperature=326.246 | | Etotal =-14929.018 grad(E)=27.858 E(BOND)=2108.846 E(ANGL)=1564.149 | | E(DIHE)=2910.452 E(IMPR)=310.626 E(VDW )=854.089 E(ELEC)=-22776.998 | | E(HARM)=0.000 E(CDIH)=12.858 E(NCS )=0.000 E(NOE )=86.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.962 E(kin)=40.152 temperature=2.207 | | Etotal =80.659 grad(E)=0.248 E(BOND)=34.846 E(ANGL)=26.220 | | E(DIHE)=10.037 E(IMPR)=10.487 E(VDW )=30.980 E(ELEC)=37.308 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=5.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8881.711 E(kin)=5947.773 temperature=326.949 | | Etotal =-14829.484 grad(E)=27.979 E(BOND)=2124.907 E(ANGL)=1591.496 | | E(DIHE)=2903.769 E(IMPR)=314.589 E(VDW )=863.558 E(ELEC)=-22729.734 | | E(HARM)=0.000 E(CDIH)=12.242 E(NCS )=0.000 E(NOE )=89.688 | | 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 100 steps ----------------------- | E(kin)+E(total)=154.173 E(kin)=46.917 temperature=2.579 | | Etotal =143.422 grad(E)=0.315 E(BOND)=38.745 E(ANGL)=46.769 | | E(DIHE)=12.047 E(IMPR)=21.343 E(VDW )=33.869 E(ELEC)=57.595 | | E(HARM)=0.000 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=5.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9078.436 E(kin)=5937.628 temperature=326.391 | | Etotal =-15016.064 grad(E)=27.598 E(BOND)=2095.731 E(ANGL)=1556.431 | | E(DIHE)=2910.540 E(IMPR)=307.920 E(VDW )=903.732 E(ELEC)=-22901.089 | | E(HARM)=0.000 E(CDIH)=16.950 E(NCS )=0.000 E(NOE )=93.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9091.647 E(kin)=5909.928 temperature=324.869 | | Etotal =-15001.575 grad(E)=27.709 E(BOND)=2093.168 E(ANGL)=1572.258 | | E(DIHE)=2893.406 E(IMPR)=307.969 E(VDW )=898.316 E(ELEC)=-22870.786 | | E(HARM)=0.000 E(CDIH)=14.372 E(NCS )=0.000 E(NOE )=89.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.235 E(kin)=33.326 temperature=1.832 | | Etotal =33.352 grad(E)=0.175 E(BOND)=35.401 E(ANGL)=19.959 | | E(DIHE)=7.382 E(IMPR)=10.669 E(VDW )=19.740 E(ELEC)=24.281 | | E(HARM)=0.000 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=6.096 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8951.690 E(kin)=5935.158 temperature=326.256 | | Etotal =-14886.848 grad(E)=27.889 E(BOND)=2114.327 E(ANGL)=1585.084 | | E(DIHE)=2900.315 E(IMPR)=312.382 E(VDW )=875.144 E(ELEC)=-22776.751 | | E(HARM)=0.000 E(CDIH)=12.952 E(NCS )=0.000 E(NOE )=89.699 | | 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 150 steps ----------------------- | E(kin)+E(total)=160.257 E(kin)=46.433 temperature=2.552 | | Etotal =143.754 grad(E)=0.304 E(BOND)=40.526 E(ANGL)=40.905 | | E(DIHE)=11.781 E(IMPR)=18.745 E(VDW )=34.104 E(ELEC)=82.639 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=5.783 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9255.369 E(kin)=5898.767 temperature=324.255 | | Etotal =-15154.136 grad(E)=27.499 E(BOND)=2069.990 E(ANGL)=1584.965 | | E(DIHE)=2884.693 E(IMPR)=289.524 E(VDW )=880.073 E(ELEC)=-22958.699 | | E(HARM)=0.000 E(CDIH)=10.537 E(NCS )=0.000 E(NOE )=84.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9179.284 E(kin)=5933.200 temperature=326.148 | | Etotal =-15112.484 grad(E)=27.568 E(BOND)=2084.158 E(ANGL)=1558.638 | | E(DIHE)=2894.622 E(IMPR)=289.318 E(VDW )=852.863 E(ELEC)=-22894.813 | | E(HARM)=0.000 E(CDIH)=11.281 E(NCS )=0.000 E(NOE )=91.450 | | 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)=48.985 E(kin)=26.109 temperature=1.435 | | Etotal =48.035 grad(E)=0.102 E(BOND)=25.825 E(ANGL)=16.335 | | E(DIHE)=7.046 E(IMPR)=10.577 E(VDW )=28.823 E(ELEC)=44.496 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=3.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9008.588 E(kin)=5934.669 temperature=326.229 | | Etotal =-14943.257 grad(E)=27.809 E(BOND)=2106.785 E(ANGL)=1578.472 | | E(DIHE)=2898.891 E(IMPR)=306.616 E(VDW )=869.574 E(ELEC)=-22806.267 | | E(HARM)=0.000 E(CDIH)=12.534 E(NCS )=0.000 E(NOE )=90.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.971 E(kin)=42.286 temperature=2.324 | | Etotal =160.068 grad(E)=0.302 E(BOND)=39.613 E(ANGL)=38.115 | | E(DIHE)=11.072 E(IMPR)=19.780 E(VDW )=34.251 E(ELEC)=90.722 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=5.425 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/ps] : 0.01470 0.03899 0.01325 ang. mom. [amu A/ps] :-142019.61813-468163.48857 126767.90936 kin. ener. [Kcal/mol] : 0.69719 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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)=-9458.968 E(kin)=5567.232 temperature=306.031 | | Etotal =-15026.200 grad(E)=27.656 E(BOND)=2040.222 E(ANGL)=1629.563 | | E(DIHE)=2884.693 E(IMPR)=402.629 E(VDW )=880.073 E(ELEC)=-22958.699 | | E(HARM)=0.000 E(CDIH)=10.537 E(NCS )=0.000 E(NOE )=84.781 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 774920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10078.274 E(kin)=5531.108 temperature=304.045 | | Etotal =-15609.382 grad(E)=26.656 E(BOND)=2050.263 E(ANGL)=1445.542 | | E(DIHE)=2882.229 E(IMPR)=279.052 E(VDW )=899.835 E(ELEC)=-23283.463 | | E(HARM)=0.000 E(CDIH)=16.365 E(NCS )=0.000 E(NOE )=100.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9844.097 E(kin)=5532.855 temperature=304.141 | | Etotal =-15376.952 grad(E)=27.249 E(BOND)=2012.732 E(ANGL)=1521.871 | | E(DIHE)=2889.716 E(IMPR)=303.115 E(VDW )=872.869 E(ELEC)=-23086.863 | | E(HARM)=0.000 E(CDIH)=14.577 E(NCS )=0.000 E(NOE )=95.031 | | 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)=161.920 E(kin)=57.025 temperature=3.135 | | Etotal =133.180 grad(E)=0.361 E(BOND)=32.424 E(ANGL)=39.019 | | E(DIHE)=8.065 E(IMPR)=18.389 E(VDW )=13.195 E(ELEC)=102.293 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=6.127 | | 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 773823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10174.301 E(kin)=5517.182 temperature=303.280 | | Etotal =-15691.483 grad(E)=26.642 E(BOND)=1984.212 E(ANGL)=1456.182 | | E(DIHE)=2904.446 E(IMPR)=272.397 E(VDW )=973.266 E(ELEC)=-23392.189 | | E(HARM)=0.000 E(CDIH)=18.543 E(NCS )=0.000 E(NOE )=91.659 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10124.183 E(kin)=5469.128 temperature=300.638 | | Etotal =-15593.310 grad(E)=26.903 E(BOND)=1995.862 E(ANGL)=1480.673 | | E(DIHE)=2892.172 E(IMPR)=293.493 E(VDW )=975.761 E(ELEC)=-23333.652 | | E(HARM)=0.000 E(CDIH)=13.804 E(NCS )=0.000 E(NOE )=88.576 | | 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)=21.333 E(kin)=28.685 temperature=1.577 | | Etotal =37.322 grad(E)=0.176 E(BOND)=34.908 E(ANGL)=29.730 | | E(DIHE)=14.363 E(IMPR)=11.483 E(VDW )=31.423 E(ELEC)=51.225 | | E(HARM)=0.000 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=7.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9984.140 E(kin)=5500.992 temperature=302.390 | | Etotal =-15485.131 grad(E)=27.076 E(BOND)=2004.297 E(ANGL)=1501.272 | | E(DIHE)=2890.944 E(IMPR)=298.304 E(VDW )=924.315 E(ELEC)=-23210.257 | | E(HARM)=0.000 E(CDIH)=14.190 E(NCS )=0.000 E(NOE )=91.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.517 E(kin)=55.251 temperature=3.037 | | Etotal =145.834 grad(E)=0.333 E(BOND)=34.729 E(ANGL)=40.343 | | E(DIHE)=11.712 E(IMPR)=16.067 E(VDW )=56.810 E(ELEC)=147.547 | | E(HARM)=0.000 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=7.470 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10242.142 E(kin)=5451.913 temperature=299.692 | | Etotal =-15694.056 grad(E)=26.846 E(BOND)=1965.053 E(ANGL)=1507.443 | | E(DIHE)=2891.998 E(IMPR)=280.000 E(VDW )=948.520 E(ELEC)=-23390.128 | | E(HARM)=0.000 E(CDIH)=14.362 E(NCS )=0.000 E(NOE )=88.696 | | 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)=-10219.037 E(kin)=5464.674 temperature=300.393 | | Etotal =-15683.711 grad(E)=26.796 E(BOND)=1980.890 E(ANGL)=1467.208 | | E(DIHE)=2909.612 E(IMPR)=276.528 E(VDW )=964.904 E(ELEC)=-23392.000 | | E(HARM)=0.000 E(CDIH)=14.621 E(NCS )=0.000 E(NOE )=94.526 | | 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)=16.826 E(kin)=28.782 temperature=1.582 | | Etotal =30.600 grad(E)=0.208 E(BOND)=32.234 E(ANGL)=23.823 | | E(DIHE)=7.914 E(IMPR)=8.260 E(VDW )=24.883 E(ELEC)=44.597 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=5.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10062.439 E(kin)=5488.886 temperature=301.724 | | Etotal =-15551.325 grad(E)=26.983 E(BOND)=1996.494 E(ANGL)=1489.917 | | E(DIHE)=2897.167 E(IMPR)=291.045 E(VDW )=937.845 E(ELEC)=-23270.838 | | E(HARM)=0.000 E(CDIH)=14.334 E(NCS )=0.000 E(NOE )=92.711 | | 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 150 steps ----------------------- | E(kin)+E(total)=185.261 E(kin)=51.033 temperature=2.805 | | Etotal =152.492 grad(E)=0.325 E(BOND)=35.667 E(ANGL)=39.142 | | E(DIHE)=13.776 E(IMPR)=17.327 E(VDW )=52.193 E(ELEC)=150.055 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=6.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10287.331 E(kin)=5515.804 temperature=303.204 | | Etotal =-15803.135 grad(E)=26.721 E(BOND)=1951.357 E(ANGL)=1460.413 | | E(DIHE)=2891.702 E(IMPR)=256.434 E(VDW )=1062.905 E(ELEC)=-23532.380 | | E(HARM)=0.000 E(CDIH)=11.992 E(NCS )=0.000 E(NOE )=94.441 | | 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)=-10264.303 E(kin)=5464.719 temperature=300.396 | | Etotal =-15729.022 grad(E)=26.750 E(BOND)=1977.929 E(ANGL)=1486.827 | | E(DIHE)=2893.120 E(IMPR)=286.374 E(VDW )=971.912 E(ELEC)=-23450.620 | | E(HARM)=0.000 E(CDIH)=13.965 E(NCS )=0.000 E(NOE )=91.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.971 E(kin)=24.244 temperature=1.333 | | Etotal =30.126 grad(E)=0.177 E(BOND)=40.700 E(ANGL)=20.954 | | E(DIHE)=8.765 E(IMPR)=8.266 E(VDW )=45.400 E(ELEC)=68.747 | | E(HARM)=0.000 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=6.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10112.905 E(kin)=5482.844 temperature=301.392 | | Etotal =-15595.749 grad(E)=26.924 E(BOND)=1991.853 E(ANGL)=1489.145 | | E(DIHE)=2896.155 E(IMPR)=289.878 E(VDW )=946.362 E(ELEC)=-23315.784 | | E(HARM)=0.000 E(CDIH)=14.242 E(NCS )=0.000 E(NOE )=92.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.903 E(kin)=47.007 temperature=2.584 | | Etotal =153.583 grad(E)=0.312 E(BOND)=37.853 E(ANGL)=35.505 | | E(DIHE)=12.830 E(IMPR)=15.695 E(VDW )=52.688 E(ELEC)=155.336 | | E(HARM)=0.000 E(CDIH)=2.497 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/ps] : -0.00453 -0.02372 -0.00923 ang. mom. [amu A/ps] : 12311.18069-217868.75415 -37435.79029 kin. ener. [Kcal/mol] : 0.24371 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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)=-10742.064 E(kin)=4963.421 temperature=272.839 | | Etotal =-15705.485 grad(E)=26.900 E(BOND)=1922.854 E(ANGL)=1504.720 | | E(DIHE)=2891.702 E(IMPR)=338.280 E(VDW )=1062.905 E(ELEC)=-23532.380 | | E(HARM)=0.000 E(CDIH)=11.992 E(NCS )=0.000 E(NOE )=94.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11156.885 E(kin)=5015.551 temperature=275.705 | | Etotal =-16172.436 grad(E)=25.916 E(BOND)=1904.000 E(ANGL)=1366.863 | | E(DIHE)=2890.650 E(IMPR)=257.121 E(VDW )=1092.226 E(ELEC)=-23778.053 | | E(HARM)=0.000 E(CDIH)=12.623 E(NCS )=0.000 E(NOE )=82.133 | | 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)=-10998.109 E(kin)=5054.346 temperature=277.837 | | Etotal =-16052.455 grad(E)=26.120 E(BOND)=1915.824 E(ANGL)=1396.687 | | E(DIHE)=2901.560 E(IMPR)=271.868 E(VDW )=1003.459 E(ELEC)=-23645.436 | | E(HARM)=0.000 E(CDIH)=13.623 E(NCS )=0.000 E(NOE )=89.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.834 E(kin)=40.452 temperature=2.224 | | Etotal =127.499 grad(E)=0.303 E(BOND)=31.795 E(ANGL)=38.906 | | E(DIHE)=6.957 E(IMPR)=21.162 E(VDW )=35.819 E(ELEC)=83.602 | | E(HARM)=0.000 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=5.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11284.556 E(kin)=5004.606 temperature=275.103 | | Etotal =-16289.162 grad(E)=25.557 E(BOND)=1847.388 E(ANGL)=1368.732 | | E(DIHE)=2869.094 E(IMPR)=272.861 E(VDW )=1063.477 E(ELEC)=-23823.963 | | E(HARM)=0.000 E(CDIH)=12.910 E(NCS )=0.000 E(NOE )=100.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11236.689 E(kin)=5017.127 temperature=275.792 | | Etotal =-16253.817 grad(E)=25.819 E(BOND)=1890.497 E(ANGL)=1365.462 | | E(DIHE)=2873.164 E(IMPR)=269.214 E(VDW )=1146.287 E(ELEC)=-23905.947 | | E(HARM)=0.000 E(CDIH)=12.544 E(NCS )=0.000 E(NOE )=94.963 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.073 E(kin)=35.177 temperature=1.934 | | Etotal =47.459 grad(E)=0.221 E(BOND)=30.548 E(ANGL)=23.220 | | E(DIHE)=10.039 E(IMPR)=10.100 E(VDW )=36.231 E(ELEC)=51.491 | | E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=5.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11117.399 E(kin)=5035.737 temperature=276.814 | | Etotal =-16153.136 grad(E)=25.969 E(BOND)=1903.160 E(ANGL)=1381.074 | | E(DIHE)=2887.362 E(IMPR)=270.541 E(VDW )=1074.873 E(ELEC)=-23775.692 | | E(HARM)=0.000 E(CDIH)=13.083 E(NCS )=0.000 E(NOE )=92.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.979 E(kin)=42.228 temperature=2.321 | | Etotal =139.251 grad(E)=0.305 E(BOND)=33.651 E(ANGL)=35.640 | | E(DIHE)=16.618 E(IMPR)=16.634 E(VDW )=79.987 E(ELEC)=147.604 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=5.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11328.993 E(kin)=5004.466 temperature=275.096 | | Etotal =-16333.459 grad(E)=25.780 E(BOND)=1888.135 E(ANGL)=1346.218 | | E(DIHE)=2882.215 E(IMPR)=280.684 E(VDW )=994.558 E(ELEC)=-23831.513 | | E(HARM)=0.000 E(CDIH)=11.899 E(NCS )=0.000 E(NOE )=94.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11286.404 E(kin)=5009.149 temperature=275.353 | | Etotal =-16295.553 grad(E)=25.769 E(BOND)=1880.605 E(ANGL)=1360.065 | | E(DIHE)=2872.422 E(IMPR)=275.839 E(VDW )=1033.332 E(ELEC)=-23822.298 | | E(HARM)=0.000 E(CDIH)=14.251 E(NCS )=0.000 E(NOE )=90.230 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.128 E(kin)=26.345 temperature=1.448 | | Etotal =38.400 grad(E)=0.215 E(BOND)=34.275 E(ANGL)=26.380 | | E(DIHE)=6.294 E(IMPR)=9.096 E(VDW )=15.506 E(ELEC)=29.550 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=9.391 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11173.734 E(kin)=5026.874 temperature=276.327 | | Etotal =-16200.608 grad(E)=25.903 E(BOND)=1895.642 E(ANGL)=1374.071 | | E(DIHE)=2882.382 E(IMPR)=272.307 E(VDW )=1061.026 E(ELEC)=-23791.227 | | E(HARM)=0.000 E(CDIH)=13.473 E(NCS )=0.000 E(NOE )=91.718 | | 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)=152.941 E(kin)=39.715 temperature=2.183 | | Etotal =133.888 grad(E)=0.294 E(BOND)=35.490 E(ANGL)=34.305 | | E(DIHE)=15.714 E(IMPR)=14.774 E(VDW )=68.767 E(ELEC)=123.686 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=7.264 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11297.464 E(kin)=4989.687 temperature=274.283 | | Etotal =-16287.150 grad(E)=26.040 E(BOND)=1900.997 E(ANGL)=1393.760 | | E(DIHE)=2891.713 E(IMPR)=259.258 E(VDW )=1209.220 E(ELEC)=-24047.418 | | E(HARM)=0.000 E(CDIH)=13.528 E(NCS )=0.000 E(NOE )=91.793 | | 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)=-11329.795 E(kin)=4998.848 temperature=274.787 | | Etotal =-16328.644 grad(E)=25.744 E(BOND)=1880.459 E(ANGL)=1368.274 | | E(DIHE)=2897.409 E(IMPR)=264.379 E(VDW )=1088.842 E(ELEC)=-23931.662 | | E(HARM)=0.000 E(CDIH)=11.347 E(NCS )=0.000 E(NOE )=92.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.641 E(kin)=26.049 temperature=1.432 | | Etotal =29.363 grad(E)=0.145 E(BOND)=32.881 E(ANGL)=25.261 | | E(DIHE)=7.122 E(IMPR)=10.241 E(VDW )=81.224 E(ELEC)=88.685 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=6.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11212.750 E(kin)=5019.868 temperature=275.942 | | Etotal =-16232.617 grad(E)=25.863 E(BOND)=1891.846 E(ANGL)=1372.622 | | E(DIHE)=2886.139 E(IMPR)=270.325 E(VDW )=1067.980 E(ELEC)=-23826.336 | | E(HARM)=0.000 E(CDIH)=12.941 E(NCS )=0.000 E(NOE )=91.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.850 E(kin)=38.728 temperature=2.129 | | Etotal =129.359 grad(E)=0.273 E(BOND)=35.471 E(ANGL)=32.380 | | E(DIHE)=15.499 E(IMPR)=14.202 E(VDW )=73.083 E(ELEC)=130.912 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=7.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/ps] : -0.02862 -0.01396 0.01533 ang. mom. [amu A/ps] : -38689.28320 101671.02432-102396.78076 kin. ener. [Kcal/mol] : 0.45547 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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)=-11683.316 E(kin)=4508.109 temperature=247.811 | | Etotal =-16191.425 grad(E)=26.364 E(BOND)=1872.479 E(ANGL)=1436.556 | | E(DIHE)=2891.713 E(IMPR)=340.705 E(VDW )=1209.220 E(ELEC)=-24047.418 | | E(HARM)=0.000 E(CDIH)=13.528 E(NCS )=0.000 E(NOE )=91.793 | | 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 785189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12267.840 E(kin)=4557.695 temperature=250.537 | | Etotal =-16825.536 grad(E)=25.049 E(BOND)=1763.398 E(ANGL)=1271.998 | | E(DIHE)=2894.271 E(IMPR)=274.034 E(VDW )=1205.044 E(ELEC)=-24345.569 | | E(HARM)=0.000 E(CDIH)=14.174 E(NCS )=0.000 E(NOE )=97.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12055.554 E(kin)=4619.988 temperature=253.961 | | Etotal =-16675.542 grad(E)=25.042 E(BOND)=1802.664 E(ANGL)=1302.267 | | E(DIHE)=2893.285 E(IMPR)=279.157 E(VDW )=1148.314 E(ELEC)=-24200.773 | | E(HARM)=0.000 E(CDIH)=9.829 E(NCS )=0.000 E(NOE )=89.714 | | 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)=181.546 E(kin)=51.558 temperature=2.834 | | Etotal =152.112 grad(E)=0.345 E(BOND)=47.049 E(ANGL)=36.472 | | E(DIHE)=9.282 E(IMPR)=18.523 E(VDW )=34.790 E(ELEC)=89.384 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=3.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12414.064 E(kin)=4554.908 temperature=250.383 | | Etotal =-16968.972 grad(E)=24.950 E(BOND)=1741.914 E(ANGL)=1249.428 | | E(DIHE)=2879.419 E(IMPR)=245.913 E(VDW )=1187.571 E(ELEC)=-24386.191 | | E(HARM)=0.000 E(CDIH)=11.403 E(NCS )=0.000 E(NOE )=101.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12349.078 E(kin)=4566.027 temperature=250.995 | | Etotal =-16915.105 grad(E)=24.703 E(BOND)=1777.151 E(ANGL)=1274.333 | | E(DIHE)=2883.767 E(IMPR)=254.905 E(VDW )=1210.142 E(ELEC)=-24419.783 | | E(HARM)=0.000 E(CDIH)=11.827 E(NCS )=0.000 E(NOE )=92.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.017 E(kin)=31.904 temperature=1.754 | | Etotal =43.923 grad(E)=0.247 E(BOND)=39.047 E(ANGL)=23.715 | | E(DIHE)=4.058 E(IMPR)=13.310 E(VDW )=27.436 E(ELEC)=34.366 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=5.382 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12202.316 E(kin)=4593.008 temperature=252.478 | | Etotal =-16795.324 grad(E)=24.872 E(BOND)=1789.907 E(ANGL)=1288.300 | | E(DIHE)=2888.526 E(IMPR)=267.031 E(VDW )=1179.228 E(ELEC)=-24310.278 | | E(HARM)=0.000 E(CDIH)=10.828 E(NCS )=0.000 E(NOE )=91.134 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=196.293 E(kin)=50.655 temperature=2.785 | | Etotal =163.955 grad(E)=0.345 E(BOND)=45.076 E(ANGL)=33.785 | | E(DIHE)=8.600 E(IMPR)=20.179 E(VDW )=44.014 E(ELEC)=128.750 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=4.879 | | 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 787064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12533.984 E(kin)=4560.304 temperature=250.680 | | Etotal =-17094.288 grad(E)=24.342 E(BOND)=1702.878 E(ANGL)=1229.950 | | E(DIHE)=2874.381 E(IMPR)=252.573 E(VDW )=1267.309 E(ELEC)=-24519.401 | | E(HARM)=0.000 E(CDIH)=12.198 E(NCS )=0.000 E(NOE )=85.824 | | 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)=-12504.587 E(kin)=4561.700 temperature=250.757 | | Etotal =-17066.287 grad(E)=24.526 E(BOND)=1765.031 E(ANGL)=1246.930 | | E(DIHE)=2872.724 E(IMPR)=254.726 E(VDW )=1269.918 E(ELEC)=-24576.431 | | E(HARM)=0.000 E(CDIH)=12.306 E(NCS )=0.000 E(NOE )=88.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.319 E(kin)=32.356 temperature=1.779 | | Etotal =30.906 grad(E)=0.240 E(BOND)=41.394 E(ANGL)=19.598 | | E(DIHE)=8.243 E(IMPR)=8.458 E(VDW )=38.238 E(ELEC)=59.711 | | E(HARM)=0.000 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=3.000 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12303.073 E(kin)=4582.572 temperature=251.904 | | Etotal =-16885.645 grad(E)=24.757 E(BOND)=1781.615 E(ANGL)=1274.510 | | E(DIHE)=2883.259 E(IMPR)=262.929 E(VDW )=1209.458 E(ELEC)=-24398.996 | | E(HARM)=0.000 E(CDIH)=11.320 E(NCS )=0.000 E(NOE )=90.259 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=215.035 E(kin)=47.722 temperature=2.623 | | Etotal =185.890 grad(E)=0.354 E(BOND)=45.423 E(ANGL)=35.627 | | E(DIHE)=11.290 E(IMPR)=18.137 E(VDW )=60.055 E(ELEC)=167.275 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=4.517 | | 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 789617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12522.471 E(kin)=4595.140 temperature=252.595 | | Etotal =-17117.612 grad(E)=24.212 E(BOND)=1749.927 E(ANGL)=1208.062 | | E(DIHE)=2890.589 E(IMPR)=256.311 E(VDW )=1260.135 E(ELEC)=-24585.131 | | E(HARM)=0.000 E(CDIH)=10.162 E(NCS )=0.000 E(NOE )=92.332 | | 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)=-12493.566 E(kin)=4547.089 temperature=249.953 | | Etotal =-17040.655 grad(E)=24.533 E(BOND)=1762.094 E(ANGL)=1241.709 | | E(DIHE)=2884.924 E(IMPR)=253.109 E(VDW )=1251.932 E(ELEC)=-24537.349 | | E(HARM)=0.000 E(CDIH)=12.022 E(NCS )=0.000 E(NOE )=90.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.088 E(kin)=28.813 temperature=1.584 | | Etotal =34.436 grad(E)=0.149 E(BOND)=37.176 E(ANGL)=23.613 | | E(DIHE)=7.145 E(IMPR)=9.129 E(VDW )=28.452 E(ELEC)=41.444 | | E(HARM)=0.000 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=1.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12350.696 E(kin)=4573.701 temperature=251.416 | | Etotal =-16924.397 grad(E)=24.701 E(BOND)=1776.735 E(ANGL)=1266.310 | | E(DIHE)=2883.675 E(IMPR)=260.474 E(VDW )=1220.077 E(ELEC)=-24433.584 | | E(HARM)=0.000 E(CDIH)=11.496 E(NCS )=0.000 E(NOE )=90.420 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=204.032 E(kin)=46.386 temperature=2.550 | | Etotal =175.265 grad(E)=0.330 E(BOND)=44.322 E(ANGL)=35.959 | | E(DIHE)=10.434 E(IMPR)=16.900 E(VDW )=56.970 E(ELEC)=158.127 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=4.033 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/ps] : 0.02833 0.01579 0.01449 ang. mom. [amu A/ps] : 232373.33074 125076.84340 134772.85710 kin. ener. [Kcal/mol] : 0.46018 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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)=-12940.727 E(kin)=4080.144 temperature=224.286 | | Etotal =-17020.871 grad(E)=24.759 E(BOND)=1725.668 E(ANGL)=1245.182 | | E(DIHE)=2890.589 E(IMPR)=340.192 E(VDW )=1260.135 E(ELEC)=-24585.131 | | E(HARM)=0.000 E(CDIH)=10.162 E(NCS )=0.000 E(NOE )=92.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13431.136 E(kin)=4131.292 temperature=227.097 | | Etotal =-17562.429 grad(E)=23.719 E(BOND)=1636.665 E(ANGL)=1175.179 | | E(DIHE)=2885.358 E(IMPR)=246.701 E(VDW )=1349.951 E(ELEC)=-24951.919 | | E(HARM)=0.000 E(CDIH)=10.322 E(NCS )=0.000 E(NOE )=85.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13214.057 E(kin)=4154.027 temperature=228.347 | | Etotal =-17368.084 grad(E)=23.881 E(BOND)=1696.728 E(ANGL)=1179.640 | | E(DIHE)=2891.878 E(IMPR)=257.953 E(VDW )=1244.175 E(ELEC)=-24735.624 | | E(HARM)=0.000 E(CDIH)=10.251 E(NCS )=0.000 E(NOE )=86.914 | | 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)=151.624 E(kin)=31.497 temperature=1.731 | | Etotal =141.965 grad(E)=0.252 E(BOND)=41.840 E(ANGL)=33.586 | | E(DIHE)=9.874 E(IMPR)=18.760 E(VDW )=51.869 E(ELEC)=123.920 | | E(HARM)=0.000 E(CDIH)=2.025 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 | ------------------------------------------------------------------------------- NBONDS: found 793428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13559.437 E(kin)=4068.970 temperature=223.671 | | Etotal =-17628.407 grad(E)=23.599 E(BOND)=1650.872 E(ANGL)=1141.450 | | E(DIHE)=2886.937 E(IMPR)=241.895 E(VDW )=1380.475 E(ELEC)=-25031.848 | | E(HARM)=0.000 E(CDIH)=14.588 E(NCS )=0.000 E(NOE )=87.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13498.972 E(kin)=4107.088 temperature=225.767 | | Etotal =-17606.059 grad(E)=23.517 E(BOND)=1680.109 E(ANGL)=1134.030 | | E(DIHE)=2889.609 E(IMPR)=245.049 E(VDW )=1399.213 E(ELEC)=-25054.150 | | E(HARM)=0.000 E(CDIH)=10.597 E(NCS )=0.000 E(NOE )=89.485 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.807 E(kin)=23.117 temperature=1.271 | | Etotal =41.647 grad(E)=0.123 E(BOND)=40.419 E(ANGL)=14.196 | | E(DIHE)=7.431 E(IMPR)=10.162 E(VDW )=26.573 E(ELEC)=49.965 | | E(HARM)=0.000 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=2.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13356.514 E(kin)=4130.557 temperature=227.057 | | Etotal =-17487.072 grad(E)=23.699 E(BOND)=1688.418 E(ANGL)=1156.835 | | E(DIHE)=2890.743 E(IMPR)=251.501 E(VDW )=1321.694 E(ELEC)=-24894.887 | | E(HARM)=0.000 E(CDIH)=10.424 E(NCS )=0.000 E(NOE )=88.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.184 E(kin)=36.250 temperature=1.993 | | Etotal =158.437 grad(E)=0.269 E(BOND)=41.966 E(ANGL)=34.421 | | E(DIHE)=8.812 E(IMPR)=16.408 E(VDW )=87.792 E(ELEC)=185.179 | | E(HARM)=0.000 E(CDIH)=2.045 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 | ------------------------------------------------------------------------------- NBONDS: found 794721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13594.264 E(kin)=4088.602 temperature=224.750 | | Etotal =-17682.865 grad(E)=23.419 E(BOND)=1624.815 E(ANGL)=1133.583 | | E(DIHE)=2888.531 E(IMPR)=235.614 E(VDW )=1335.102 E(ELEC)=-25017.574 | | E(HARM)=0.000 E(CDIH)=14.761 E(NCS )=0.000 E(NOE )=102.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13591.707 E(kin)=4098.073 temperature=225.271 | | Etotal =-17689.780 grad(E)=23.374 E(BOND)=1655.177 E(ANGL)=1120.348 | | E(DIHE)=2887.744 E(IMPR)=252.608 E(VDW )=1318.896 E(ELEC)=-25022.572 | | E(HARM)=0.000 E(CDIH)=10.940 E(NCS )=0.000 E(NOE )=87.079 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.345 E(kin)=26.796 temperature=1.473 | | Etotal =28.701 grad(E)=0.126 E(BOND)=33.161 E(ANGL)=20.677 | | E(DIHE)=8.167 E(IMPR)=9.770 E(VDW )=33.538 E(ELEC)=41.029 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=8.370 | | 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)=-13434.912 E(kin)=4119.729 temperature=226.462 | | Etotal =-17554.641 grad(E)=23.591 E(BOND)=1677.338 E(ANGL)=1144.673 | | E(DIHE)=2889.744 E(IMPR)=251.870 E(VDW )=1320.761 E(ELEC)=-24937.449 | | E(HARM)=0.000 E(CDIH)=10.596 E(NCS )=0.000 E(NOE )=87.826 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.593 E(kin)=36.741 temperature=2.020 | | Etotal =161.681 grad(E)=0.277 E(BOND)=42.264 E(ANGL)=35.046 | | E(DIHE)=8.717 E(IMPR)=14.546 E(VDW )=74.263 E(ELEC)=164.453 | | E(HARM)=0.000 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=5.892 | | 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 796832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13572.395 E(kin)=4054.054 temperature=222.851 | | Etotal =-17626.449 grad(E)=23.458 E(BOND)=1626.101 E(ANGL)=1172.054 | | E(DIHE)=2890.062 E(IMPR)=269.985 E(VDW )=1387.344 E(ELEC)=-25066.462 | | E(HARM)=0.000 E(CDIH)=9.125 E(NCS )=0.000 E(NOE )=85.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13574.143 E(kin)=4089.722 temperature=224.812 | | Etotal =-17663.865 grad(E)=23.375 E(BOND)=1660.324 E(ANGL)=1149.162 | | E(DIHE)=2891.249 E(IMPR)=253.460 E(VDW )=1384.864 E(ELEC)=-25101.610 | | E(HARM)=0.000 E(CDIH)=10.792 E(NCS )=0.000 E(NOE )=87.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.583 E(kin)=25.106 temperature=1.380 | | Etotal =23.992 grad(E)=0.138 E(BOND)=35.195 E(ANGL)=14.502 | | E(DIHE)=8.822 E(IMPR)=9.850 E(VDW )=14.774 E(ELEC)=34.065 | | E(HARM)=0.000 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=5.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13469.720 E(kin)=4112.227 temperature=226.049 | | Etotal =-17581.947 grad(E)=23.537 E(BOND)=1673.084 E(ANGL)=1145.795 | | E(DIHE)=2890.120 E(IMPR)=252.268 E(VDW )=1336.787 E(ELEC)=-24978.489 | | E(HARM)=0.000 E(CDIH)=10.645 E(NCS )=0.000 E(NOE )=87.843 | | 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 200 steps ----------------------- | E(kin)+E(total)=170.920 E(kin)=36.590 temperature=2.011 | | Etotal =148.278 grad(E)=0.267 E(BOND)=41.275 E(ANGL)=31.265 | | E(DIHE)=8.768 E(IMPR)=13.543 E(VDW )=70.436 E(ELEC)=160.083 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=5.892 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/ps] : 0.00414 0.01230 0.02547 ang. mom. [amu A/ps] : -97153.88294-174972.75204 -30374.22993 kin. ener. [Kcal/mol] : 0.29801 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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)=-13906.791 E(kin)=3681.287 temperature=202.360 | | Etotal =-17588.078 grad(E)=23.621 E(BOND)=1604.001 E(ANGL)=1211.252 | | E(DIHE)=2890.062 E(IMPR)=291.258 E(VDW )=1387.344 E(ELEC)=-25066.462 | | E(HARM)=0.000 E(CDIH)=9.125 E(NCS )=0.000 E(NOE )=85.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14468.693 E(kin)=3700.371 temperature=203.409 | | Etotal =-18169.064 grad(E)=22.074 E(BOND)=1550.936 E(ANGL)=1046.999 | | E(DIHE)=2877.858 E(IMPR)=223.109 E(VDW )=1342.646 E(ELEC)=-25310.421 | | E(HARM)=0.000 E(CDIH)=11.574 E(NCS )=0.000 E(NOE )=88.235 | | 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)=-14272.582 E(kin)=3706.762 temperature=203.761 | | Etotal =-17979.344 grad(E)=22.525 E(BOND)=1579.711 E(ANGL)=1078.559 | | E(DIHE)=2884.239 E(IMPR)=238.767 E(VDW )=1376.139 E(ELEC)=-25233.256 | | E(HARM)=0.000 E(CDIH)=9.998 E(NCS )=0.000 E(NOE )=86.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.661 E(kin)=44.987 temperature=2.473 | | Etotal =121.598 grad(E)=0.286 E(BOND)=21.732 E(ANGL)=30.584 | | E(DIHE)=4.130 E(IMPR)=11.652 E(VDW )=23.796 E(ELEC)=67.302 | | E(HARM)=0.000 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=7.993 | | 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 798784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14633.923 E(kin)=3656.785 temperature=201.014 | | Etotal =-18290.708 grad(E)=21.895 E(BOND)=1555.669 E(ANGL)=1013.723 | | E(DIHE)=2874.882 E(IMPR)=222.422 E(VDW )=1362.990 E(ELEC)=-25426.886 | | E(HARM)=0.000 E(CDIH)=16.047 E(NCS )=0.000 E(NOE )=90.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14568.488 E(kin)=3657.460 temperature=201.051 | | Etotal =-18225.948 grad(E)=22.089 E(BOND)=1559.411 E(ANGL)=1029.682 | | E(DIHE)=2880.346 E(IMPR)=228.038 E(VDW )=1351.553 E(ELEC)=-25372.896 | | E(HARM)=0.000 E(CDIH)=11.822 E(NCS )=0.000 E(NOE )=86.096 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.308 E(kin)=22.506 temperature=1.237 | | Etotal =44.446 grad(E)=0.203 E(BOND)=19.699 E(ANGL)=16.016 | | E(DIHE)=5.831 E(IMPR)=9.358 E(VDW )=23.334 E(ELEC)=52.187 | | E(HARM)=0.000 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=6.195 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14420.535 E(kin)=3682.111 temperature=202.406 | | Etotal =-18102.646 grad(E)=22.307 E(BOND)=1569.561 E(ANGL)=1054.121 | | E(DIHE)=2882.292 E(IMPR)=233.403 E(VDW )=1363.846 E(ELEC)=-25303.076 | | E(HARM)=0.000 E(CDIH)=10.910 E(NCS )=0.000 E(NOE )=86.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=187.584 E(kin)=43.276 temperature=2.379 | | Etotal =153.571 grad(E)=0.330 E(BOND)=23.091 E(ANGL)=34.543 | | E(DIHE)=5.415 E(IMPR)=11.851 E(VDW )=26.580 E(ELEC)=92.203 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=7.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14653.567 E(kin)=3637.188 temperature=199.936 | | Etotal =-18290.756 grad(E)=21.903 E(BOND)=1544.723 E(ANGL)=1035.626 | | E(DIHE)=2891.801 E(IMPR)=205.819 E(VDW )=1407.481 E(ELEC)=-25467.493 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=84.672 | | 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)=-14640.469 E(kin)=3640.492 temperature=200.118 | | Etotal =-18280.961 grad(E)=21.991 E(BOND)=1551.270 E(ANGL)=1022.452 | | E(DIHE)=2884.403 E(IMPR)=222.349 E(VDW )=1350.592 E(ELEC)=-25408.999 | | E(HARM)=0.000 E(CDIH)=8.705 E(NCS )=0.000 E(NOE )=88.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.951 E(kin)=24.133 temperature=1.327 | | Etotal =27.654 grad(E)=0.200 E(BOND)=27.283 E(ANGL)=13.943 | | E(DIHE)=5.882 E(IMPR)=7.790 E(VDW )=19.559 E(ELEC)=35.566 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=4.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14493.847 E(kin)=3668.238 temperature=201.643 | | Etotal =-18162.084 grad(E)=22.202 E(BOND)=1563.464 E(ANGL)=1043.564 | | E(DIHE)=2882.996 E(IMPR)=229.718 E(VDW )=1359.428 E(ELEC)=-25338.384 | | E(HARM)=0.000 E(CDIH)=10.175 E(NCS )=0.000 E(NOE )=86.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.154 E(kin)=42.751 temperature=2.350 | | Etotal =151.800 grad(E)=0.329 E(BOND)=26.037 E(ANGL)=32.911 | | E(DIHE)=5.663 E(IMPR)=11.875 E(VDW )=25.250 E(ELEC)=92.642 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=6.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14676.814 E(kin)=3632.987 temperature=199.705 | | Etotal =-18309.800 grad(E)=21.782 E(BOND)=1557.496 E(ANGL)=1022.917 | | E(DIHE)=2898.126 E(IMPR)=210.975 E(VDW )=1415.443 E(ELEC)=-25521.358 | | E(HARM)=0.000 E(CDIH)=16.531 E(NCS )=0.000 E(NOE )=90.069 | | 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)=-14691.723 E(kin)=3640.780 temperature=200.134 | | Etotal =-18332.502 grad(E)=21.907 E(BOND)=1553.033 E(ANGL)=1022.300 | | E(DIHE)=2887.621 E(IMPR)=219.588 E(VDW )=1408.893 E(ELEC)=-25516.395 | | E(HARM)=0.000 E(CDIH)=10.206 E(NCS )=0.000 E(NOE )=82.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.045 E(kin)=29.860 temperature=1.641 | | Etotal =32.804 grad(E)=0.152 E(BOND)=27.199 E(ANGL)=20.538 | | E(DIHE)=6.702 E(IMPR)=6.154 E(VDW )=12.419 E(ELEC)=29.599 | | E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=4.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14543.316 E(kin)=3661.373 temperature=201.266 | | Etotal =-18204.689 grad(E)=22.128 E(BOND)=1560.856 E(ANGL)=1038.248 | | E(DIHE)=2884.152 E(IMPR)=227.186 E(VDW )=1371.794 E(ELEC)=-25382.887 | | E(HARM)=0.000 E(CDIH)=10.183 E(NCS )=0.000 E(NOE )=85.778 | | 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)=182.170 E(kin)=41.653 temperature=2.290 | | Etotal =151.648 grad(E)=0.321 E(BOND)=26.717 E(ANGL)=31.664 | | E(DIHE)=6.268 E(IMPR)=11.596 E(VDW )=31.233 E(ELEC)=112.238 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=6.393 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/ps] : -0.01334 0.00250 0.02592 ang. mom. [amu A/ps] : -89436.53561 -76.23945 224576.10582 kin. ener. [Kcal/mol] : 0.31215 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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)=-15151.414 E(kin)=3138.447 temperature=172.520 | | Etotal =-18289.860 grad(E)=21.851 E(BOND)=1534.511 E(ANGL)=1056.469 | | E(DIHE)=2898.126 E(IMPR)=220.348 E(VDW )=1415.443 E(ELEC)=-25521.358 | | E(HARM)=0.000 E(CDIH)=16.531 E(NCS )=0.000 E(NOE )=90.069 | | 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 804933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15583.523 E(kin)=3204.644 temperature=176.159 | | Etotal =-18788.167 grad(E)=20.771 E(BOND)=1489.044 E(ANGL)=940.257 | | E(DIHE)=2880.896 E(IMPR)=200.781 E(VDW )=1490.728 E(ELEC)=-25879.994 | | E(HARM)=0.000 E(CDIH)=9.126 E(NCS )=0.000 E(NOE )=80.997 | | 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)=-15419.300 E(kin)=3237.577 temperature=177.970 | | Etotal =-18656.877 grad(E)=21.081 E(BOND)=1486.483 E(ANGL)=951.597 | | E(DIHE)=2888.124 E(IMPR)=201.414 E(VDW )=1477.451 E(ELEC)=-25759.053 | | E(HARM)=0.000 E(CDIH)=10.435 E(NCS )=0.000 E(NOE )=86.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.600 E(kin)=37.501 temperature=2.061 | | Etotal =128.269 grad(E)=0.290 E(BOND)=30.186 E(ANGL)=34.561 | | E(DIHE)=5.940 E(IMPR)=8.787 E(VDW )=21.949 E(ELEC)=91.346 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=7.068 | | 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 805812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15716.896 E(kin)=3180.206 temperature=174.816 | | Etotal =-18897.101 grad(E)=20.675 E(BOND)=1459.525 E(ANGL)=886.852 | | E(DIHE)=2867.348 E(IMPR)=206.684 E(VDW )=1448.118 E(ELEC)=-25868.324 | | E(HARM)=0.000 E(CDIH)=12.837 E(NCS )=0.000 E(NOE )=89.858 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15647.754 E(kin)=3199.594 temperature=175.882 | | Etotal =-18847.348 grad(E)=20.718 E(BOND)=1459.058 E(ANGL)=926.398 | | E(DIHE)=2885.284 E(IMPR)=197.015 E(VDW )=1457.665 E(ELEC)=-25867.839 | | E(HARM)=0.000 E(CDIH)=8.282 E(NCS )=0.000 E(NOE )=86.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.109 E(kin)=22.251 temperature=1.223 | | Etotal =50.328 grad(E)=0.242 E(BOND)=29.466 E(ANGL)=18.366 | | E(DIHE)=8.379 E(IMPR)=7.192 E(VDW )=24.555 E(ELEC)=28.591 | | E(HARM)=0.000 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=7.306 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15533.527 E(kin)=3218.586 temperature=176.926 | | Etotal =-18752.113 grad(E)=20.899 E(BOND)=1472.771 E(ANGL)=938.997 | | E(DIHE)=2886.704 E(IMPR)=199.214 E(VDW )=1467.558 E(ELEC)=-25813.446 | | E(HARM)=0.000 E(CDIH)=9.359 E(NCS )=0.000 E(NOE )=86.731 | | 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 100 steps ----------------------- | E(kin)+E(total)=157.840 E(kin)=36.213 temperature=1.991 | | Etotal =136.245 grad(E)=0.323 E(BOND)=32.829 E(ANGL)=30.408 | | E(DIHE)=7.400 E(IMPR)=8.325 E(VDW )=25.303 E(ELEC)=86.830 | | E(HARM)=0.000 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=7.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15752.389 E(kin)=3226.704 temperature=177.372 | | Etotal =-18979.093 grad(E)=20.327 E(BOND)=1406.615 E(ANGL)=894.460 | | E(DIHE)=2878.573 E(IMPR)=198.947 E(VDW )=1443.229 E(ELEC)=-25903.727 | | E(HARM)=0.000 E(CDIH)=10.381 E(NCS )=0.000 E(NOE )=92.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15720.222 E(kin)=3188.388 temperature=175.266 | | Etotal =-18908.610 grad(E)=20.626 E(BOND)=1452.516 E(ANGL)=912.412 | | E(DIHE)=2877.097 E(IMPR)=195.011 E(VDW )=1453.595 E(ELEC)=-25898.905 | | E(HARM)=0.000 E(CDIH)=9.328 E(NCS )=0.000 E(NOE )=90.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.614 E(kin)=19.438 temperature=1.068 | | Etotal =27.447 grad(E)=0.210 E(BOND)=23.561 E(ANGL)=14.737 | | E(DIHE)=5.029 E(IMPR)=5.648 E(VDW )=18.939 E(ELEC)=24.281 | | E(HARM)=0.000 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=4.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15595.759 E(kin)=3208.520 temperature=176.372 | | Etotal =-18804.278 grad(E)=20.808 E(BOND)=1466.019 E(ANGL)=930.136 | | E(DIHE)=2883.502 E(IMPR)=197.813 E(VDW )=1462.903 E(ELEC)=-25841.933 | | E(HARM)=0.000 E(CDIH)=9.349 E(NCS )=0.000 E(NOE )=87.933 | | 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 150 steps ----------------------- | E(kin)+E(total)=156.287 E(kin)=34.682 temperature=1.906 | | Etotal =134.420 grad(E)=0.318 E(BOND)=31.539 E(ANGL)=29.084 | | E(DIHE)=8.090 E(IMPR)=7.795 E(VDW )=24.284 E(ELEC)=82.739 | | E(HARM)=0.000 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=6.717 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 809182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15762.745 E(kin)=3170.011 temperature=174.256 | | Etotal =-18932.756 grad(E)=20.611 E(BOND)=1445.033 E(ANGL)=931.643 | | E(DIHE)=2867.713 E(IMPR)=213.413 E(VDW )=1548.901 E(ELEC)=-26024.578 | | E(HARM)=0.000 E(CDIH)=9.345 E(NCS )=0.000 E(NOE )=75.775 | | 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)=-15772.301 E(kin)=3183.573 temperature=175.001 | | Etotal =-18955.874 grad(E)=20.574 E(BOND)=1453.994 E(ANGL)=922.120 | | E(DIHE)=2873.031 E(IMPR)=196.201 E(VDW )=1532.320 E(ELEC)=-26027.026 | | E(HARM)=0.000 E(CDIH)=10.018 E(NCS )=0.000 E(NOE )=83.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.825 E(kin)=19.112 temperature=1.051 | | Etotal =21.079 grad(E)=0.213 E(BOND)=21.639 E(ANGL)=18.487 | | E(DIHE)=7.702 E(IMPR)=9.708 E(VDW )=36.122 E(ELEC)=44.485 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=7.423 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15639.894 E(kin)=3202.283 temperature=176.030 | | Etotal =-18842.177 grad(E)=20.750 E(BOND)=1463.013 E(ANGL)=928.132 | | E(DIHE)=2880.884 E(IMPR)=197.410 E(VDW )=1480.258 E(ELEC)=-25888.206 | | E(HARM)=0.000 E(CDIH)=9.516 E(NCS )=0.000 E(NOE )=86.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.507 E(kin)=33.319 temperature=1.832 | | Etotal =134.058 grad(E)=0.312 E(BOND)=29.836 E(ANGL)=27.054 | | E(DIHE)=9.191 E(IMPR)=8.344 E(VDW )=40.890 E(ELEC)=109.785 | | E(HARM)=0.000 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=7.166 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/ps] : 0.00871 0.02918 -0.00462 ang. mom. [amu A/ps] :-291490.47643 37573.87927-263019.86423 kin. ener. [Kcal/mol] : 0.34589 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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)=-16211.928 E(kin)=2690.339 temperature=147.888 | | Etotal =-18902.267 grad(E)=20.746 E(BOND)=1434.690 E(ANGL)=962.948 | | E(DIHE)=2867.713 E(IMPR)=222.939 E(VDW )=1548.901 E(ELEC)=-26024.578 | | E(HARM)=0.000 E(CDIH)=9.345 E(NCS )=0.000 E(NOE )=75.775 | | 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 810440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16662.855 E(kin)=2744.944 temperature=150.890 | | Etotal =-19407.800 grad(E)=19.579 E(BOND)=1358.346 E(ANGL)=833.979 | | E(DIHE)=2890.327 E(IMPR)=196.994 E(VDW )=1522.827 E(ELEC)=-26303.354 | | E(HARM)=0.000 E(CDIH)=12.188 E(NCS )=0.000 E(NOE )=80.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16462.211 E(kin)=2784.799 temperature=153.080 | | Etotal =-19247.010 grad(E)=19.894 E(BOND)=1383.772 E(ANGL)=872.159 | | E(DIHE)=2884.259 E(IMPR)=190.832 E(VDW )=1513.393 E(ELEC)=-26181.358 | | E(HARM)=0.000 E(CDIH)=8.961 E(NCS )=0.000 E(NOE )=80.972 | | 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)=146.993 E(kin)=28.906 temperature=1.589 | | Etotal =136.696 grad(E)=0.312 E(BOND)=24.008 E(ANGL)=37.478 | | E(DIHE)=6.965 E(IMPR)=8.285 E(VDW )=21.300 E(ELEC)=83.321 | | E(HARM)=0.000 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=4.523 | | 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 810553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16751.333 E(kin)=2715.848 temperature=149.290 | | Etotal =-19467.181 grad(E)=19.442 E(BOND)=1360.361 E(ANGL)=823.588 | | E(DIHE)=2878.985 E(IMPR)=192.783 E(VDW )=1584.031 E(ELEC)=-26403.771 | | E(HARM)=0.000 E(CDIH)=6.629 E(NCS )=0.000 E(NOE )=90.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16705.827 E(kin)=2738.521 temperature=150.536 | | Etotal =-19444.348 grad(E)=19.476 E(BOND)=1357.789 E(ANGL)=829.809 | | E(DIHE)=2878.533 E(IMPR)=185.983 E(VDW )=1531.037 E(ELEC)=-26324.917 | | E(HARM)=0.000 E(CDIH)=9.395 E(NCS )=0.000 E(NOE )=88.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.494 E(kin)=15.847 temperature=0.871 | | Etotal =29.699 grad(E)=0.143 E(BOND)=14.266 E(ANGL)=13.866 | | E(DIHE)=5.784 E(IMPR)=5.756 E(VDW )=19.794 E(ELEC)=37.666 | | E(HARM)=0.000 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=3.875 | | 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)=-16584.019 E(kin)=2761.660 temperature=151.808 | | Etotal =-19345.679 grad(E)=19.685 E(BOND)=1370.781 E(ANGL)=850.984 | | E(DIHE)=2881.396 E(IMPR)=188.408 E(VDW )=1522.215 E(ELEC)=-26253.137 | | E(HARM)=0.000 E(CDIH)=9.178 E(NCS )=0.000 E(NOE )=84.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.138 E(kin)=32.845 temperature=1.805 | | Etotal =139.712 grad(E)=0.320 E(BOND)=23.637 E(ANGL)=35.310 | | E(DIHE)=7.013 E(IMPR)=7.534 E(VDW )=22.374 E(ELEC)=96.607 | | E(HARM)=0.000 E(CDIH)=1.506 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 | ------------------------------------------------------------------------------- NBONDS: found 810790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16780.610 E(kin)=2753.835 temperature=151.378 | | Etotal =-19534.445 grad(E)=19.203 E(BOND)=1375.409 E(ANGL)=814.954 | | E(DIHE)=2872.524 E(IMPR)=183.890 E(VDW )=1540.958 E(ELEC)=-26406.733 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=78.748 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16772.586 E(kin)=2733.289 temperature=150.249 | | Etotal =-19505.874 grad(E)=19.351 E(BOND)=1351.835 E(ANGL)=831.271 | | E(DIHE)=2874.291 E(IMPR)=181.220 E(VDW )=1567.456 E(ELEC)=-26404.696 | | E(HARM)=0.000 E(CDIH)=7.044 E(NCS )=0.000 E(NOE )=85.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.896 E(kin)=13.901 temperature=0.764 | | Etotal =14.675 grad(E)=0.109 E(BOND)=16.367 E(ANGL)=12.886 | | E(DIHE)=5.064 E(IMPR)=5.088 E(VDW )=11.251 E(ELEC)=13.549 | | E(HARM)=0.000 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=4.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16646.875 E(kin)=2752.203 temperature=151.289 | | Etotal =-19399.077 grad(E)=19.574 E(BOND)=1364.465 E(ANGL)=844.413 | | E(DIHE)=2879.028 E(IMPR)=186.012 E(VDW )=1537.295 E(ELEC)=-26303.657 | | E(HARM)=0.000 E(CDIH)=8.466 E(NCS )=0.000 E(NOE )=84.900 | | 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 150 steps ----------------------- | E(kin)+E(total)=158.908 E(kin)=31.024 temperature=1.705 | | Etotal =137.068 grad(E)=0.312 E(BOND)=23.271 E(ANGL)=31.192 | | E(DIHE)=7.249 E(IMPR)=7.613 E(VDW )=28.823 E(ELEC)=106.712 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=5.265 | | 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 812480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16792.183 E(kin)=2715.865 temperature=149.291 | | Etotal =-19508.049 grad(E)=19.476 E(BOND)=1340.195 E(ANGL)=828.364 | | E(DIHE)=2885.153 E(IMPR)=181.257 E(VDW )=1593.395 E(ELEC)=-26430.090 | | E(HARM)=0.000 E(CDIH)=10.310 E(NCS )=0.000 E(NOE )=83.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16801.827 E(kin)=2729.681 temperature=150.051 | | Etotal =-19531.508 grad(E)=19.290 E(BOND)=1345.083 E(ANGL)=819.017 | | E(DIHE)=2884.013 E(IMPR)=179.430 E(VDW )=1551.579 E(ELEC)=-26405.264 | | E(HARM)=0.000 E(CDIH)=7.984 E(NCS )=0.000 E(NOE )=86.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.839 E(kin)=17.444 temperature=0.959 | | Etotal =18.185 grad(E)=0.157 E(BOND)=17.644 E(ANGL)=12.483 | | E(DIHE)=4.920 E(IMPR)=6.229 E(VDW )=20.076 E(ELEC)=19.311 | | E(HARM)=0.000 E(CDIH)=1.494 E(NCS )=0.000 E(NOE )=2.955 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16685.613 E(kin)=2746.572 temperature=150.979 | | Etotal =-19432.185 grad(E)=19.503 E(BOND)=1359.620 E(ANGL)=838.064 | | E(DIHE)=2880.274 E(IMPR)=184.366 E(VDW )=1540.866 E(ELEC)=-26329.059 | | E(HARM)=0.000 E(CDIH)=8.346 E(NCS )=0.000 E(NOE )=85.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.182 E(kin)=29.884 temperature=1.643 | | Etotal =132.143 grad(E)=0.307 E(BOND)=23.546 E(ANGL)=29.826 | | E(DIHE)=7.080 E(IMPR)=7.829 E(VDW )=27.606 E(ELEC)=102.809 | | E(HARM)=0.000 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=4.853 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/ps] : -0.01281 -0.02263 0.00790 ang. mom. [amu A/ps] : 145024.63145 24967.98293 23216.24836 kin. ener. [Kcal/mol] : 0.26944 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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)=-17187.879 E(kin)=2286.337 temperature=125.680 | | Etotal =-19474.216 grad(E)=19.669 E(BOND)=1340.195 E(ANGL)=856.531 | | E(DIHE)=2885.153 E(IMPR)=186.922 E(VDW )=1593.395 E(ELEC)=-26430.090 | | E(HARM)=0.000 E(CDIH)=10.310 E(NCS )=0.000 E(NOE )=83.367 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 813170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17697.540 E(kin)=2278.226 temperature=125.234 | | Etotal =-19975.766 grad(E)=18.140 E(BOND)=1266.232 E(ANGL)=736.079 | | E(DIHE)=2875.929 E(IMPR)=178.243 E(VDW )=1609.461 E(ELEC)=-26730.728 | | E(HARM)=0.000 E(CDIH)=11.366 E(NCS )=0.000 E(NOE )=77.654 | | 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)=-17504.823 E(kin)=2335.817 temperature=128.400 | | Etotal =-19840.640 grad(E)=18.314 E(BOND)=1276.150 E(ANGL)=755.408 | | E(DIHE)=2879.850 E(IMPR)=169.400 E(VDW )=1577.181 E(ELEC)=-26590.036 | | E(HARM)=0.000 E(CDIH)=8.427 E(NCS )=0.000 E(NOE )=82.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.649 E(kin)=38.097 temperature=2.094 | | Etotal =134.880 grad(E)=0.460 E(BOND)=26.669 E(ANGL)=32.339 | | E(DIHE)=5.433 E(IMPR)=6.691 E(VDW )=16.595 E(ELEC)=91.476 | | E(HARM)=0.000 E(CDIH)=1.245 E(NCS )=0.000 E(NOE )=4.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17805.060 E(kin)=2282.060 temperature=125.445 | | Etotal =-20087.120 grad(E)=17.728 E(BOND)=1263.872 E(ANGL)=704.140 | | E(DIHE)=2872.584 E(IMPR)=164.874 E(VDW )=1709.955 E(ELEC)=-26891.590 | | E(HARM)=0.000 E(CDIH)=7.512 E(NCS )=0.000 E(NOE )=81.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17773.186 E(kin)=2286.861 temperature=125.709 | | Etotal =-20060.046 grad(E)=17.810 E(BOND)=1257.888 E(ANGL)=725.349 | | E(DIHE)=2873.404 E(IMPR)=163.194 E(VDW )=1680.838 E(ELEC)=-26850.950 | | E(HARM)=0.000 E(CDIH)=7.096 E(NCS )=0.000 E(NOE )=83.134 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.000 E(kin)=18.948 temperature=1.042 | | Etotal =30.246 grad(E)=0.243 E(BOND)=20.810 E(ANGL)=15.155 | | E(DIHE)=3.291 E(IMPR)=4.473 E(VDW )=28.663 E(ELEC)=50.997 | | E(HARM)=0.000 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=2.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17639.004 E(kin)=2311.339 temperature=127.054 | | Etotal =-19950.343 grad(E)=18.062 E(BOND)=1267.019 E(ANGL)=740.379 | | E(DIHE)=2876.627 E(IMPR)=166.297 E(VDW )=1629.010 E(ELEC)=-26720.493 | | E(HARM)=0.000 E(CDIH)=7.762 E(NCS )=0.000 E(NOE )=83.057 | | 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)=175.999 E(kin)=38.786 temperature=2.132 | | Etotal =146.930 grad(E)=0.446 E(BOND)=25.603 E(ANGL)=29.388 | | E(DIHE)=5.528 E(IMPR)=6.482 E(VDW )=56.874 E(ELEC)=150.011 | | E(HARM)=0.000 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=3.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 814162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17833.176 E(kin)=2292.432 temperature=126.015 | | Etotal =-20125.608 grad(E)=17.662 E(BOND)=1236.111 E(ANGL)=718.008 | | E(DIHE)=2883.327 E(IMPR)=157.401 E(VDW )=1657.689 E(ELEC)=-26869.132 | | E(HARM)=0.000 E(CDIH)=8.145 E(NCS )=0.000 E(NOE )=82.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17808.884 E(kin)=2277.745 temperature=125.208 | | Etotal =-20086.629 grad(E)=17.750 E(BOND)=1253.678 E(ANGL)=716.769 | | E(DIHE)=2874.989 E(IMPR)=162.235 E(VDW )=1695.083 E(ELEC)=-26880.946 | | E(HARM)=0.000 E(CDIH)=9.363 E(NCS )=0.000 E(NOE )=82.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.747 E(kin)=15.332 temperature=0.843 | | Etotal =19.279 grad(E)=0.137 E(BOND)=15.043 E(ANGL)=14.577 | | E(DIHE)=4.619 E(IMPR)=7.484 E(VDW )=16.793 E(ELEC)=16.050 | | E(HARM)=0.000 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=3.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17695.631 E(kin)=2300.141 temperature=126.439 | | Etotal =-19995.772 grad(E)=17.958 E(BOND)=1262.572 E(ANGL)=732.509 | | E(DIHE)=2876.081 E(IMPR)=164.943 E(VDW )=1651.034 E(ELEC)=-26773.977 | | E(HARM)=0.000 E(CDIH)=8.295 E(NCS )=0.000 E(NOE )=82.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.588 E(kin)=36.498 temperature=2.006 | | Etotal =136.542 grad(E)=0.400 E(BOND)=23.495 E(ANGL)=27.757 | | E(DIHE)=5.299 E(IMPR)=7.095 E(VDW )=56.750 E(ELEC)=144.254 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=3.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 815149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17819.665 E(kin)=2286.540 temperature=125.691 | | Etotal =-20106.206 grad(E)=17.575 E(BOND)=1234.038 E(ANGL)=737.097 | | E(DIHE)=2874.666 E(IMPR)=154.095 E(VDW )=1613.964 E(ELEC)=-26814.338 | | E(HARM)=0.000 E(CDIH)=7.623 E(NCS )=0.000 E(NOE )=86.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17809.071 E(kin)=2271.986 temperature=124.891 | | Etotal =-20081.057 grad(E)=17.728 E(BOND)=1251.067 E(ANGL)=731.459 | | E(DIHE)=2882.096 E(IMPR)=164.604 E(VDW )=1659.617 E(ELEC)=-26858.262 | | E(HARM)=0.000 E(CDIH)=6.722 E(NCS )=0.000 E(NOE )=81.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.095 E(kin)=17.114 temperature=0.941 | | Etotal =23.357 grad(E)=0.115 E(BOND)=21.360 E(ANGL)=8.876 | | E(DIHE)=4.617 E(IMPR)=4.792 E(VDW )=19.605 E(ELEC)=19.195 | | E(HARM)=0.000 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=2.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17723.991 E(kin)=2293.102 temperature=126.052 | | Etotal =-20017.093 grad(E)=17.900 E(BOND)=1259.695 E(ANGL)=732.246 | | E(DIHE)=2877.585 E(IMPR)=164.858 E(VDW )=1653.180 E(ELEC)=-26795.049 | | E(HARM)=0.000 E(CDIH)=7.902 E(NCS )=0.000 E(NOE )=82.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.098 E(kin)=34.941 temperature=1.921 | | Etotal =124.431 grad(E)=0.365 E(BOND)=23.513 E(ANGL)=24.449 | | E(DIHE)=5.760 E(IMPR)=6.597 E(VDW )=50.253 E(ELEC)=130.503 | | E(HARM)=0.000 E(CDIH)=1.758 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/ps] : -0.00767 0.01549 -0.00201 ang. mom. [amu A/ps] : 15017.47492 34970.40437 -14507.65040 kin. ener. [Kcal/mol] : 0.11045 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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)=-18240.143 E(kin)=1841.449 temperature=101.224 | | Etotal =-20081.592 grad(E)=17.714 E(BOND)=1234.038 E(ANGL)=761.711 | | E(DIHE)=2874.666 E(IMPR)=154.095 E(VDW )=1613.964 E(ELEC)=-26814.338 | | E(HARM)=0.000 E(CDIH)=7.623 E(NCS )=0.000 E(NOE )=86.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18736.396 E(kin)=1839.036 temperature=101.092 | | Etotal =-20575.432 grad(E)=16.159 E(BOND)=1151.522 E(ANGL)=627.119 | | E(DIHE)=2874.568 E(IMPR)=145.488 E(VDW )=1727.725 E(ELEC)=-27194.667 | | E(HARM)=0.000 E(CDIH)=8.080 E(NCS )=0.000 E(NOE )=84.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18545.664 E(kin)=1879.612 temperature=103.322 | | Etotal =-20425.276 grad(E)=16.448 E(BOND)=1180.622 E(ANGL)=662.033 | | E(DIHE)=2875.723 E(IMPR)=153.348 E(VDW )=1655.579 E(ELEC)=-27042.742 | | E(HARM)=0.000 E(CDIH)=7.449 E(NCS )=0.000 E(NOE )=82.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.968 E(kin)=31.191 temperature=1.715 | | Etotal =127.311 grad(E)=0.389 E(BOND)=23.488 E(ANGL)=26.661 | | E(DIHE)=3.337 E(IMPR)=4.975 E(VDW )=33.435 E(ELEC)=109.541 | | E(HARM)=0.000 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=4.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18822.639 E(kin)=1815.160 temperature=99.779 | | Etotal =-20637.799 grad(E)=15.871 E(BOND)=1169.656 E(ANGL)=604.992 | | E(DIHE)=2870.441 E(IMPR)=142.389 E(VDW )=1820.588 E(ELEC)=-27330.831 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=80.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18789.365 E(kin)=1828.827 temperature=100.531 | | Etotal =-20618.193 grad(E)=15.932 E(BOND)=1163.105 E(ANGL)=621.349 | | E(DIHE)=2875.072 E(IMPR)=141.422 E(VDW )=1772.208 E(ELEC)=-27281.155 | | E(HARM)=0.000 E(CDIH)=8.634 E(NCS )=0.000 E(NOE )=81.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.487 E(kin)=10.665 temperature=0.586 | | Etotal =18.794 grad(E)=0.101 E(BOND)=9.771 E(ANGL)=10.790 | | E(DIHE)=3.224 E(IMPR)=6.613 E(VDW )=32.304 E(ELEC)=40.360 | | E(HARM)=0.000 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=4.191 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18667.514 E(kin)=1854.220 temperature=101.926 | | Etotal =-20521.734 grad(E)=16.190 E(BOND)=1171.863 E(ANGL)=641.691 | | E(DIHE)=2875.398 E(IMPR)=147.385 E(VDW )=1713.894 E(ELEC)=-27161.949 | | E(HARM)=0.000 E(CDIH)=8.041 E(NCS )=0.000 E(NOE )=81.942 | | 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 100 steps ----------------------- | E(kin)+E(total)=162.181 E(kin)=34.469 temperature=1.895 | | Etotal =132.608 grad(E)=0.384 E(BOND)=20.007 E(ANGL)=28.765 | | E(DIHE)=3.297 E(IMPR)=8.354 E(VDW )=66.943 E(ELEC)=144.997 | | E(HARM)=0.000 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=4.174 | | 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 818137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18832.822 E(kin)=1823.882 temperature=100.259 | | Etotal =-20656.705 grad(E)=15.879 E(BOND)=1171.479 E(ANGL)=631.414 | | E(DIHE)=2868.402 E(IMPR)=144.514 E(VDW )=1816.476 E(ELEC)=-27370.086 | | E(HARM)=0.000 E(CDIH)=6.380 E(NCS )=0.000 E(NOE )=74.717 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18825.477 E(kin)=1820.675 temperature=100.082 | | Etotal =-20646.152 grad(E)=15.862 E(BOND)=1162.046 E(ANGL)=617.454 | | E(DIHE)=2870.837 E(IMPR)=139.251 E(VDW )=1806.877 E(ELEC)=-27329.450 | | E(HARM)=0.000 E(CDIH)=6.181 E(NCS )=0.000 E(NOE )=80.651 | | 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)=6.275 E(kin)=12.188 temperature=0.670 | | Etotal =12.602 grad(E)=0.067 E(BOND)=12.957 E(ANGL)=8.157 | | E(DIHE)=3.564 E(IMPR)=3.927 E(VDW )=15.617 E(ELEC)=22.464 | | E(HARM)=0.000 E(CDIH)=1.105 E(NCS )=0.000 E(NOE )=4.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18720.169 E(kin)=1843.038 temperature=101.312 | | Etotal =-20563.207 grad(E)=16.081 E(BOND)=1168.591 E(ANGL)=633.612 | | E(DIHE)=2873.878 E(IMPR)=144.674 E(VDW )=1744.888 E(ELEC)=-27217.782 | | E(HARM)=0.000 E(CDIH)=7.421 E(NCS )=0.000 E(NOE )=81.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.964 E(kin)=33.040 temperature=1.816 | | Etotal =123.354 grad(E)=0.352 E(BOND)=18.554 E(ANGL)=26.539 | | E(DIHE)=4.013 E(IMPR)=8.147 E(VDW )=70.641 E(ELEC)=142.896 | | E(HARM)=0.000 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=4.256 | | 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 820050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18788.834 E(kin)=1811.953 temperature=99.603 | | Etotal =-20600.787 grad(E)=16.098 E(BOND)=1156.082 E(ANGL)=645.173 | | E(DIHE)=2871.916 E(IMPR)=145.677 E(VDW )=1707.823 E(ELEC)=-27221.887 | | E(HARM)=0.000 E(CDIH)=9.678 E(NCS )=0.000 E(NOE )=84.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18814.630 E(kin)=1813.668 temperature=99.697 | | Etotal =-20628.298 grad(E)=15.888 E(BOND)=1156.065 E(ANGL)=620.436 | | E(DIHE)=2872.224 E(IMPR)=141.133 E(VDW )=1757.500 E(ELEC)=-27265.352 | | E(HARM)=0.000 E(CDIH)=7.269 E(NCS )=0.000 E(NOE )=82.427 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.504 E(kin)=10.711 temperature=0.589 | | Etotal =19.873 grad(E)=0.114 E(BOND)=12.654 E(ANGL)=9.825 | | E(DIHE)=3.771 E(IMPR)=6.603 E(VDW )=31.681 E(ELEC)=47.858 | | E(HARM)=0.000 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=2.776 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18743.784 E(kin)=1835.696 temperature=100.908 | | Etotal =-20579.480 grad(E)=16.032 E(BOND)=1165.459 E(ANGL)=630.318 | | E(DIHE)=2873.464 E(IMPR)=143.789 E(VDW )=1748.041 E(ELEC)=-27229.675 | | E(HARM)=0.000 E(CDIH)=7.383 E(NCS )=0.000 E(NOE )=81.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.062 E(kin)=31.767 temperature=1.746 | | Etotal =110.929 grad(E)=0.321 E(BOND)=18.100 E(ANGL)=24.185 | | E(DIHE)=4.018 E(IMPR)=7.939 E(VDW )=63.430 E(ELEC)=127.716 | | E(HARM)=0.000 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=3.958 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/ps] : 0.01512 0.02205 0.02868 ang. mom. [amu A/ps] : 144921.19234 -48513.95421 -79427.57418 kin. ener. [Kcal/mol] : 0.56060 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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)=-19220.263 E(kin)=1380.523 temperature=75.887 | | Etotal =-20600.787 grad(E)=16.098 E(BOND)=1156.082 E(ANGL)=645.173 | | E(DIHE)=2871.916 E(IMPR)=145.677 E(VDW )=1707.823 E(ELEC)=-27221.887 | | E(HARM)=0.000 E(CDIH)=9.678 E(NCS )=0.000 E(NOE )=84.753 | | 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 822113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19756.145 E(kin)=1374.752 temperature=75.570 | | Etotal =-21130.897 grad(E)=14.084 E(BOND)=1052.570 E(ANGL)=545.502 | | E(DIHE)=2863.075 E(IMPR)=117.223 E(VDW )=1861.548 E(ELEC)=-27652.664 | | E(HARM)=0.000 E(CDIH)=5.832 E(NCS )=0.000 E(NOE )=76.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19548.965 E(kin)=1429.343 temperature=78.571 | | Etotal =-20978.308 grad(E)=14.395 E(BOND)=1070.781 E(ANGL)=552.563 | | E(DIHE)=2869.865 E(IMPR)=122.618 E(VDW )=1747.691 E(ELEC)=-27428.430 | | E(HARM)=0.000 E(CDIH)=6.816 E(NCS )=0.000 E(NOE )=79.788 | | 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 50 steps ----------------------- | E(kin)+E(total)=161.095 E(kin)=31.947 temperature=1.756 | | Etotal =136.595 grad(E)=0.469 E(BOND)=17.595 E(ANGL)=25.142 | | E(DIHE)=4.451 E(IMPR)=8.318 E(VDW )=45.657 E(ELEC)=132.796 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=2.473 | | 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 822686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19821.552 E(kin)=1366.799 temperature=75.133 | | Etotal =-21188.351 grad(E)=13.672 E(BOND)=1041.900 E(ANGL)=522.331 | | E(DIHE)=2855.419 E(IMPR)=117.193 E(VDW )=1907.718 E(ELEC)=-27713.284 | | E(HARM)=0.000 E(CDIH)=6.277 E(NCS )=0.000 E(NOE )=74.096 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19806.348 E(kin)=1371.717 temperature=75.403 | | Etotal =-21178.065 grad(E)=13.782 E(BOND)=1050.115 E(ANGL)=527.277 | | E(DIHE)=2859.380 E(IMPR)=113.566 E(VDW )=1882.393 E(ELEC)=-27695.154 | | E(HARM)=0.000 E(CDIH)=6.489 E(NCS )=0.000 E(NOE )=77.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.486 E(kin)=15.729 temperature=0.865 | | Etotal =20.350 grad(E)=0.214 E(BOND)=15.834 E(ANGL)=11.749 | | E(DIHE)=2.996 E(IMPR)=3.746 E(VDW )=15.862 E(ELEC)=22.667 | | E(HARM)=0.000 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=2.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19677.656 E(kin)=1400.530 temperature=76.987 | | Etotal =-21078.187 grad(E)=14.088 E(BOND)=1060.448 E(ANGL)=539.920 | | E(DIHE)=2864.623 E(IMPR)=118.092 E(VDW )=1815.042 E(ELEC)=-27561.792 | | E(HARM)=0.000 E(CDIH)=6.652 E(NCS )=0.000 E(NOE )=78.828 | | 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 100 steps ----------------------- | E(kin)+E(total)=172.474 E(kin)=38.265 temperature=2.103 | | Etotal =139.685 grad(E)=0.476 E(BOND)=19.670 E(ANGL)=23.344 | | E(DIHE)=6.471 E(IMPR)=7.880 E(VDW )=75.526 E(ELEC)=163.889 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=2.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 824488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19826.940 E(kin)=1383.171 temperature=76.033 | | Etotal =-21210.111 grad(E)=13.522 E(BOND)=1029.658 E(ANGL)=507.553 | | E(DIHE)=2870.307 E(IMPR)=116.775 E(VDW )=1876.237 E(ELEC)=-27700.726 | | E(HARM)=0.000 E(CDIH)=7.534 E(NCS )=0.000 E(NOE )=82.550 | | 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)=-19831.671 E(kin)=1365.324 temperature=75.052 | | Etotal =-21196.995 grad(E)=13.727 E(BOND)=1048.956 E(ANGL)=524.304 | | E(DIHE)=2867.395 E(IMPR)=115.918 E(VDW )=1894.589 E(ELEC)=-27735.685 | | E(HARM)=0.000 E(CDIH)=7.521 E(NCS )=0.000 E(NOE )=80.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.812 E(kin)=11.867 temperature=0.652 | | Etotal =12.625 grad(E)=0.151 E(BOND)=11.974 E(ANGL)=9.221 | | E(DIHE)=5.061 E(IMPR)=5.463 E(VDW )=6.929 E(ELEC)=15.510 | | E(HARM)=0.000 E(CDIH)=1.334 E(NCS )=0.000 E(NOE )=2.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19728.995 E(kin)=1388.795 temperature=76.342 | | Etotal =-21117.789 grad(E)=13.968 E(BOND)=1056.617 E(ANGL)=534.715 | | E(DIHE)=2865.547 E(IMPR)=117.368 E(VDW )=1841.558 E(ELEC)=-27619.757 | | E(HARM)=0.000 E(CDIH)=6.942 E(NCS )=0.000 E(NOE )=79.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.487 E(kin)=36.035 temperature=1.981 | | Etotal =127.271 grad(E)=0.434 E(BOND)=18.305 E(ANGL)=21.115 | | E(DIHE)=6.178 E(IMPR)=7.239 E(VDW )=72.284 E(ELEC)=157.183 | | E(HARM)=0.000 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=2.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 825522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 826208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19790.968 E(kin)=1373.200 temperature=75.485 | | Etotal =-21164.168 grad(E)=13.823 E(BOND)=1052.538 E(ANGL)=544.147 | | E(DIHE)=2865.497 E(IMPR)=115.398 E(VDW )=1807.842 E(ELEC)=-27635.600 | | E(HARM)=0.000 E(CDIH)=6.451 E(NCS )=0.000 E(NOE )=79.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19808.546 E(kin)=1359.992 temperature=74.759 | | Etotal =-21168.538 grad(E)=13.791 E(BOND)=1045.256 E(ANGL)=529.867 | | E(DIHE)=2867.964 E(IMPR)=118.715 E(VDW )=1852.170 E(ELEC)=-27669.350 | | E(HARM)=0.000 E(CDIH)=7.369 E(NCS )=0.000 E(NOE )=79.470 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.016 E(kin)=7.749 temperature=0.426 | | Etotal =13.384 grad(E)=0.123 E(BOND)=12.107 E(ANGL)=9.650 | | E(DIHE)=2.755 E(IMPR)=3.340 E(VDW )=20.709 E(ELEC)=26.240 | | E(HARM)=0.000 E(CDIH)=0.870 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19748.883 E(kin)=1381.594 temperature=75.946 | | Etotal =-21130.477 grad(E)=13.924 E(BOND)=1053.777 E(ANGL)=533.503 | | E(DIHE)=2866.151 E(IMPR)=117.704 E(VDW )=1844.211 E(ELEC)=-27632.155 | | E(HARM)=0.000 E(CDIH)=7.049 E(NCS )=0.000 E(NOE )=79.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.638 E(kin)=33.830 temperature=1.860 | | Etotal =112.588 grad(E)=0.388 E(BOND)=17.668 E(ANGL)=19.028 | | E(DIHE)=5.623 E(IMPR)=6.513 E(VDW )=63.616 E(ELEC)=138.431 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=3.012 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/ps] : -0.00174 -0.01216 0.01156 ang. mom. [amu A/ps] : -19457.14072 -12318.91215 -14190.55823 kin. ener. [Kcal/mol] : 0.10381 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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)=-20270.154 E(kin)=894.014 temperature=49.144 | | Etotal =-21164.168 grad(E)=13.823 E(BOND)=1052.538 E(ANGL)=544.147 | | E(DIHE)=2865.497 E(IMPR)=115.398 E(VDW )=1807.842 E(ELEC)=-27635.600 | | E(HARM)=0.000 E(CDIH)=6.451 E(NCS )=0.000 E(NOE )=79.559 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 826947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20733.352 E(kin)=930.193 temperature=51.133 | | Etotal =-21663.545 grad(E)=11.232 E(BOND)=939.743 E(ANGL)=431.876 | | E(DIHE)=2862.177 E(IMPR)=92.343 E(VDW )=1889.131 E(ELEC)=-27968.008 | | E(HARM)=0.000 E(CDIH)=6.649 E(NCS )=0.000 E(NOE )=82.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20563.890 E(kin)=966.258 temperature=53.115 | | Etotal =-21530.148 grad(E)=11.766 E(BOND)=956.177 E(ANGL)=450.323 | | E(DIHE)=2862.902 E(IMPR)=102.522 E(VDW )=1826.622 E(ELEC)=-27813.300 | | E(HARM)=0.000 E(CDIH)=6.919 E(NCS )=0.000 E(NOE )=77.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.171 E(kin)=34.338 temperature=1.888 | | Etotal =118.695 grad(E)=0.528 E(BOND)=22.430 E(ANGL)=22.857 | | E(DIHE)=2.600 E(IMPR)=6.035 E(VDW )=26.413 E(ELEC)=93.356 | | E(HARM)=0.000 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=2.445 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 827080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20806.167 E(kin)=907.858 temperature=49.905 | | Etotal =-21714.025 grad(E)=10.965 E(BOND)=935.127 E(ANGL)=421.674 | | E(DIHE)=2862.120 E(IMPR)=94.262 E(VDW )=1941.772 E(ELEC)=-28051.160 | | E(HARM)=0.000 E(CDIH)=6.190 E(NCS )=0.000 E(NOE )=75.991 | | 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)=-20777.875 E(kin)=917.756 temperature=50.449 | | Etotal =-21695.632 grad(E)=11.143 E(BOND)=937.240 E(ANGL)=424.824 | | E(DIHE)=2862.000 E(IMPR)=95.320 E(VDW )=1930.919 E(ELEC)=-28033.170 | | E(HARM)=0.000 E(CDIH)=7.267 E(NCS )=0.000 E(NOE )=79.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.044 E(kin)=12.685 temperature=0.697 | | Etotal =22.498 grad(E)=0.214 E(BOND)=12.756 E(ANGL)=7.424 | | E(DIHE)=1.909 E(IMPR)=2.986 E(VDW )=14.187 E(ELEC)=32.344 | | E(HARM)=0.000 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=1.807 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20670.883 E(kin)=942.007 temperature=51.782 | | Etotal =-21612.890 grad(E)=11.455 E(BOND)=946.709 E(ANGL)=437.574 | | E(DIHE)=2862.451 E(IMPR)=98.921 E(VDW )=1878.770 E(ELEC)=-27923.235 | | E(HARM)=0.000 E(CDIH)=7.093 E(NCS )=0.000 E(NOE )=78.828 | | 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 100 steps ----------------------- | E(kin)+E(total)=148.119 E(kin)=35.470 temperature=1.950 | | Etotal =118.927 grad(E)=0.510 E(BOND)=20.556 E(ANGL)=21.245 | | E(DIHE)=2.325 E(IMPR)=5.970 E(VDW )=56.293 E(ELEC)=130.255 | | E(HARM)=0.000 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=2.434 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 827243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 827656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20791.548 E(kin)=915.040 temperature=50.300 | | Etotal =-21706.587 grad(E)=10.917 E(BOND)=927.691 E(ANGL)=428.577 | | E(DIHE)=2856.249 E(IMPR)=97.927 E(VDW )=1922.080 E(ELEC)=-28021.395 | | E(HARM)=0.000 E(CDIH)=6.892 E(NCS )=0.000 E(NOE )=75.392 | | 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)=-20797.779 E(kin)=907.992 temperature=49.912 | | Etotal =-21705.771 grad(E)=11.080 E(BOND)=933.376 E(ANGL)=424.572 | | E(DIHE)=2859.634 E(IMPR)=94.875 E(VDW )=1922.245 E(ELEC)=-28022.275 | | E(HARM)=0.000 E(CDIH)=6.893 E(NCS )=0.000 E(NOE )=74.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.565 E(kin)=10.147 temperature=0.558 | | Etotal =10.381 grad(E)=0.164 E(BOND)=11.312 E(ANGL)=5.450 | | E(DIHE)=3.557 E(IMPR)=2.713 E(VDW )=11.660 E(ELEC)=12.505 | | E(HARM)=0.000 E(CDIH)=0.704 E(NCS )=0.000 E(NOE )=2.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20713.181 E(kin)=930.669 temperature=51.159 | | Etotal =-21643.850 grad(E)=11.330 E(BOND)=942.264 E(ANGL)=433.240 | | E(DIHE)=2861.512 E(IMPR)=97.572 E(VDW )=1893.262 E(ELEC)=-27956.248 | | E(HARM)=0.000 E(CDIH)=7.026 E(NCS )=0.000 E(NOE )=77.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.940 E(kin)=33.618 temperature=1.848 | | Etotal =106.687 grad(E)=0.462 E(BOND)=19.075 E(ANGL)=18.664 | | E(DIHE)=3.096 E(IMPR)=5.463 E(VDW )=50.773 E(ELEC)=116.374 | | E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=3.090 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 828090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20752.862 E(kin)=898.168 temperature=49.372 | | Etotal =-21651.030 grad(E)=11.362 E(BOND)=953.502 E(ANGL)=442.332 | | E(DIHE)=2863.546 E(IMPR)=100.029 E(VDW )=1884.447 E(ELEC)=-27978.621 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=78.446 | | 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)=-20774.221 E(kin)=904.810 temperature=49.737 | | Etotal =-21679.031 grad(E)=11.146 E(BOND)=932.845 E(ANGL)=426.692 | | E(DIHE)=2861.710 E(IMPR)=96.342 E(VDW )=1889.359 E(ELEC)=-27971.904 | | E(HARM)=0.000 E(CDIH)=6.663 E(NCS )=0.000 E(NOE )=79.264 | | 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)=9.875 E(kin)=8.836 temperature=0.486 | | Etotal =13.819 grad(E)=0.139 E(BOND)=11.211 E(ANGL)=6.802 | | E(DIHE)=3.747 E(IMPR)=2.591 E(VDW )=12.893 E(ELEC)=18.408 | | E(HARM)=0.000 E(CDIH)=0.734 E(NCS )=0.000 E(NOE )=2.104 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20728.441 E(kin)=924.204 temperature=50.803 | | Etotal =-21652.645 grad(E)=11.284 E(BOND)=939.910 E(ANGL)=431.603 | | E(DIHE)=2861.562 E(IMPR)=97.264 E(VDW )=1892.286 E(ELEC)=-27960.162 | | E(HARM)=0.000 E(CDIH)=6.935 E(NCS )=0.000 E(NOE )=77.957 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.915 E(kin)=31.505 temperature=1.732 | | Etotal =93.895 grad(E)=0.414 E(BOND)=17.915 E(ANGL)=16.759 | | E(DIHE)=3.272 E(IMPR)=4.934 E(VDW )=44.473 E(ELEC)=101.429 | | E(HARM)=0.000 E(CDIH)=0.986 E(NCS )=0.000 E(NOE )=2.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/ps] : 0.00870 -0.00857 0.00347 ang. mom. [amu A/ps] : -13471.13248 -2226.67481 26881.91358 kin. ener. [Kcal/mol] : 0.05875 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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)=-21194.126 E(kin)=456.904 temperature=25.116 | | Etotal =-21651.030 grad(E)=11.362 E(BOND)=953.502 E(ANGL)=442.332 | | E(DIHE)=2863.546 E(IMPR)=100.029 E(VDW )=1884.447 E(ELEC)=-27978.621 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=78.446 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21696.439 E(kin)=470.810 temperature=25.880 | | Etotal =-22167.248 grad(E)=7.958 E(BOND)=827.847 E(ANGL)=336.668 | | E(DIHE)=2853.451 E(IMPR)=73.881 E(VDW )=1934.939 E(ELEC)=-28274.893 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=75.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21517.236 E(kin)=516.016 temperature=28.365 | | Etotal =-22033.252 grad(E)=8.597 E(BOND)=841.578 E(ANGL)=350.430 | | E(DIHE)=2860.185 E(IMPR)=78.606 E(VDW )=1876.909 E(ELEC)=-28124.499 | | E(HARM)=0.000 E(CDIH)=5.872 E(NCS )=0.000 E(NOE )=77.669 | | 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)=154.375 E(kin)=36.019 temperature=1.980 | | Etotal =125.848 grad(E)=0.747 E(BOND)=20.335 E(ANGL)=21.854 | | E(DIHE)=5.703 E(IMPR)=5.031 E(VDW )=23.773 E(ELEC)=94.442 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=1.980 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 829095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21756.812 E(kin)=458.698 temperature=25.215 | | Etotal =-22215.510 grad(E)=7.535 E(BOND)=831.455 E(ANGL)=322.105 | | E(DIHE)=2852.028 E(IMPR)=73.190 E(VDW )=2027.571 E(ELEC)=-28404.417 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=76.235 | | 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)=-21732.966 E(kin)=461.737 temperature=25.382 | | Etotal =-22194.703 grad(E)=7.750 E(BOND)=824.095 E(ANGL)=330.465 | | E(DIHE)=2853.035 E(IMPR)=74.397 E(VDW )=1990.393 E(ELEC)=-28348.232 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=75.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.847 E(kin)=9.433 temperature=0.519 | | Etotal =16.413 grad(E)=0.264 E(BOND)=12.401 E(ANGL)=7.006 | | E(DIHE)=2.054 E(IMPR)=2.389 E(VDW )=22.570 E(ELEC)=38.225 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=0.862 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21625.101 E(kin)=488.876 temperature=26.874 | | Etotal =-22113.977 grad(E)=8.173 E(BOND)=832.836 E(ANGL)=340.447 | | E(DIHE)=2856.610 E(IMPR)=76.501 E(VDW )=1933.651 E(ELEC)=-28236.366 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=76.576 | | 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 100 steps ----------------------- | E(kin)+E(total)=153.871 E(kin)=37.812 temperature=2.079 | | Etotal =120.707 grad(E)=0.702 E(BOND)=18.975 E(ANGL)=19.052 | | E(DIHE)=5.582 E(IMPR)=4.465 E(VDW )=61.294 E(ELEC)=133.058 | | E(HARM)=0.000 E(CDIH)=0.600 E(NCS )=0.000 E(NOE )=1.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 830128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21752.538 E(kin)=460.532 temperature=25.315 | | Etotal =-22213.070 grad(E)=7.554 E(BOND)=825.364 E(ANGL)=324.809 | | E(DIHE)=2854.529 E(IMPR)=72.098 E(VDW )=1974.548 E(ELEC)=-28350.502 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=80.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21761.624 E(kin)=454.322 temperature=24.974 | | Etotal =-22215.946 grad(E)=7.637 E(BOND)=822.977 E(ANGL)=328.164 | | E(DIHE)=2854.395 E(IMPR)=71.757 E(VDW )=2011.811 E(ELEC)=-28388.480 | | E(HARM)=0.000 E(CDIH)=6.127 E(NCS )=0.000 E(NOE )=77.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.579 E(kin)=6.989 temperature=0.384 | | Etotal =8.373 grad(E)=0.136 E(BOND)=9.136 E(ANGL)=4.584 | | E(DIHE)=1.340 E(IMPR)=2.059 E(VDW )=15.527 E(ELEC)=20.294 | | E(HARM)=0.000 E(CDIH)=0.396 E(NCS )=0.000 E(NOE )=2.036 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21670.609 E(kin)=477.358 temperature=26.240 | | Etotal =-22147.967 grad(E)=7.994 E(BOND)=829.550 E(ANGL)=336.353 | | E(DIHE)=2855.871 E(IMPR)=74.920 E(VDW )=1959.704 E(ELEC)=-28287.070 | | E(HARM)=0.000 E(CDIH)=5.887 E(NCS )=0.000 E(NOE )=76.819 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.185 E(kin)=35.139 temperature=1.932 | | Etotal =109.760 grad(E)=0.632 E(BOND)=17.013 E(ANGL)=16.809 | | E(DIHE)=4.739 E(IMPR)=4.439 E(VDW )=62.789 E(ELEC)=130.699 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=1.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 830987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21723.918 E(kin)=439.075 temperature=24.136 | | Etotal =-22162.993 grad(E)=8.008 E(BOND)=834.101 E(ANGL)=346.420 | | E(DIHE)=2854.435 E(IMPR)=75.831 E(VDW )=1941.349 E(ELEC)=-28298.193 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=78.379 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-21742.124 E(kin)=451.038 temperature=24.794 | | Etotal =-22193.162 grad(E)=7.724 E(BOND)=819.434 E(ANGL)=331.177 | | E(DIHE)=2854.153 E(IMPR)=76.075 E(VDW )=1938.330 E(ELEC)=-28294.476 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=76.689 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.176 E(kin)=5.211 temperature=0.286 | | Etotal =10.464 grad(E)=0.126 E(BOND)=11.514 E(ANGL)=5.705 | | E(DIHE)=0.959 E(IMPR)=3.086 E(VDW )=13.582 E(ELEC)=17.171 | | E(HARM)=0.000 E(CDIH)=0.336 E(NCS )=0.000 E(NOE )=2.349 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-21688.487 E(kin)=470.778 temperature=25.879 | | Etotal =-22159.266 grad(E)=7.927 E(BOND)=827.021 E(ANGL)=335.059 | | E(DIHE)=2855.442 E(IMPR)=75.209 E(VDW )=1954.361 E(ELEC)=-28288.922 | | E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=76.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.181 E(kin)=32.600 temperature=1.792 | | Etotal =97.190 grad(E)=0.563 E(BOND)=16.414 E(ANGL)=15.002 | | E(DIHE)=4.199 E(IMPR)=4.173 E(VDW )=55.576 E(ELEC)=113.559 | | E(HARM)=0.000 E(CDIH)=0.551 E(NCS )=0.000 E(NOE )=2.066 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.85984 -36.47802 -25.36776 velocity [A/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= 18309 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22162.993 grad(E)=8.008 E(BOND)=834.101 E(ANGL)=346.420 | | E(DIHE)=2854.435 E(IMPR)=75.831 E(VDW )=1941.349 E(ELEC)=-28298.193 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=78.379 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-22170.884 grad(E)=7.775 E(BOND)=830.329 E(ANGL)=342.937 | | E(DIHE)=2854.376 E(IMPR)=75.238 E(VDW )=1941.246 E(ELEC)=-28298.057 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=78.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-22231.383 grad(E)=5.834 E(BOND)=800.387 E(ANGL)=316.522 | | E(DIHE)=2853.879 E(IMPR)=71.333 E(VDW )=1940.396 E(ELEC)=-28296.842 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=78.299 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-22300.167 grad(E)=4.693 E(BOND)=755.581 E(ANGL)=289.516 | | E(DIHE)=2852.878 E(IMPR)=73.691 E(VDW )=1938.793 E(ELEC)=-28293.581 | | E(HARM)=0.000 E(CDIH)=4.829 E(NCS )=0.000 E(NOE )=78.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-22312.120 grad(E)=8.050 E(BOND)=730.147 E(ANGL)=282.006 | | E(DIHE)=2852.859 E(IMPR)=95.849 E(VDW )=1937.028 E(ELEC)=-28292.742 | | E(HARM)=0.000 E(CDIH)=4.829 E(NCS )=0.000 E(NOE )=77.904 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-22327.135 grad(E)=4.156 E(BOND)=738.120 E(ANGL)=284.369 | | E(DIHE)=2852.842 E(IMPR)=70.106 E(VDW )=1937.717 E(ELEC)=-28293.100 | | E(HARM)=0.000 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=77.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-22358.502 grad(E)=2.445 E(BOND)=723.136 E(ANGL)=275.962 | | E(DIHE)=2852.974 E(IMPR)=64.623 E(VDW )=1936.195 E(ELEC)=-28294.000 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=77.826 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-22368.048 grad(E)=2.699 E(BOND)=718.923 E(ANGL)=272.130 | | E(DIHE)=2853.179 E(IMPR)=65.080 E(VDW )=1934.983 E(ELEC)=-28294.846 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=77.691 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-22375.936 grad(E)=4.434 E(BOND)=715.101 E(ANGL)=269.447 | | E(DIHE)=2852.845 E(IMPR)=70.200 E(VDW )=1932.619 E(ELEC)=-28298.534 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=77.433 | | 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= -0.0001 ----------------------- | Etotal =-22379.230 grad(E)=2.714 E(BOND)=715.715 E(ANGL)=269.899 | | E(DIHE)=2852.942 E(IMPR)=63.613 E(VDW )=1933.421 E(ELEC)=-28297.235 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=77.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-22394.051 grad(E)=2.019 E(BOND)=712.110 E(ANGL)=267.718 | | E(DIHE)=2852.667 E(IMPR)=61.172 E(VDW )=1931.225 E(ELEC)=-28301.217 | | E(HARM)=0.000 E(CDIH)=5.035 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-22395.805 grad(E)=2.690 E(BOND)=711.837 E(ANGL)=267.503 | | E(DIHE)=2852.560 E(IMPR)=62.951 E(VDW )=1930.233 E(ELEC)=-28303.134 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=77.113 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-22415.562 grad(E)=1.840 E(BOND)=710.073 E(ANGL)=264.287 | | E(DIHE)=2852.720 E(IMPR)=59.202 E(VDW )=1926.819 E(ELEC)=-28310.297 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=76.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-22416.506 grad(E)=2.222 E(BOND)=710.883 E(ANGL)=264.206 | | E(DIHE)=2852.803 E(IMPR)=60.343 E(VDW )=1925.996 E(ELEC)=-28312.232 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=76.422 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-22432.634 grad(E)=2.122 E(BOND)=709.859 E(ANGL)=260.386 | | E(DIHE)=2852.468 E(IMPR)=60.738 E(VDW )=1923.138 E(ELEC)=-28320.022 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=75.862 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-22432.966 grad(E)=2.446 E(BOND)=710.479 E(ANGL)=260.218 | | E(DIHE)=2852.428 E(IMPR)=61.775 E(VDW )=1922.726 E(ELEC)=-28321.305 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=75.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-22449.349 grad(E)=2.965 E(BOND)=712.696 E(ANGL)=255.973 | | E(DIHE)=2852.613 E(IMPR)=63.782 E(VDW )=1919.850 E(ELEC)=-28334.398 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=75.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-22449.349 grad(E)=2.950 E(BOND)=712.669 E(ANGL)=255.982 | | E(DIHE)=2852.612 E(IMPR)=63.722 E(VDW )=1919.862 E(ELEC)=-28334.333 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=75.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-22466.718 grad(E)=2.364 E(BOND)=715.645 E(ANGL)=254.762 | | E(DIHE)=2852.583 E(IMPR)=62.544 E(VDW )=1917.810 E(ELEC)=-28349.740 | | E(HARM)=0.000 E(CDIH)=5.074 E(NCS )=0.000 E(NOE )=74.605 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-22466.779 grad(E)=2.507 E(BOND)=716.077 E(ANGL)=254.870 | | E(DIHE)=2852.586 E(IMPR)=63.024 E(VDW )=1917.719 E(ELEC)=-28350.714 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=74.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-22479.051 grad(E)=2.724 E(BOND)=716.335 E(ANGL)=255.039 | | E(DIHE)=2852.086 E(IMPR)=63.631 E(VDW )=1916.836 E(ELEC)=-28362.189 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-22479.058 grad(E)=2.658 E(BOND)=716.258 E(ANGL)=255.005 | | E(DIHE)=2852.097 E(IMPR)=63.428 E(VDW )=1916.848 E(ELEC)=-28361.914 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=74.213 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-22488.725 grad(E)=2.113 E(BOND)=718.055 E(ANGL)=255.956 | | E(DIHE)=2851.666 E(IMPR)=61.775 E(VDW )=1916.409 E(ELEC)=-28371.488 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=73.957 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-22489.183 grad(E)=1.680 E(BOND)=717.180 E(ANGL)=255.521 | | E(DIHE)=2851.735 E(IMPR)=60.819 E(VDW )=1916.428 E(ELEC)=-28369.813 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=73.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-22495.185 grad(E)=1.224 E(BOND)=715.771 E(ANGL)=254.673 | | E(DIHE)=2851.843 E(IMPR)=59.091 E(VDW )=1916.235 E(ELEC)=-28371.773 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=74.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-22497.033 grad(E)=1.773 E(BOND)=715.506 E(ANGL)=254.476 | | E(DIHE)=2851.967 E(IMPR)=59.462 E(VDW )=1916.143 E(ELEC)=-28373.614 | | E(HARM)=0.000 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=74.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-22503.965 grad(E)=2.415 E(BOND)=714.128 E(ANGL)=252.702 | | E(DIHE)=2851.878 E(IMPR)=60.539 E(VDW )=1915.753 E(ELEC)=-28378.177 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=74.189 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22504.061 grad(E)=2.154 E(BOND)=714.126 E(ANGL)=252.791 | | E(DIHE)=2851.884 E(IMPR)=59.875 E(VDW )=1915.774 E(ELEC)=-28377.701 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=74.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-22513.033 grad(E)=1.403 E(BOND)=713.064 E(ANGL)=251.734 | | E(DIHE)=2851.636 E(IMPR)=58.417 E(VDW )=1915.498 E(ELEC)=-28382.748 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=74.384 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-22513.777 grad(E)=1.756 E(BOND)=713.301 E(ANGL)=251.781 | | E(DIHE)=2851.561 E(IMPR)=59.313 E(VDW )=1915.489 E(ELEC)=-28384.672 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=74.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-22522.138 grad(E)=1.167 E(BOND)=711.640 E(ANGL)=251.332 | | E(DIHE)=2851.677 E(IMPR)=58.169 E(VDW )=1915.363 E(ELEC)=-28389.901 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=74.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-22522.939 grad(E)=1.484 E(BOND)=711.875 E(ANGL)=251.642 | | E(DIHE)=2851.750 E(IMPR)=58.812 E(VDW )=1915.408 E(ELEC)=-28392.089 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=74.838 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-22526.263 grad(E)=2.696 E(BOND)=710.816 E(ANGL)=250.855 | | E(DIHE)=2851.790 E(IMPR)=61.064 E(VDW )=1915.482 E(ELEC)=-28396.258 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=75.131 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-22527.327 grad(E)=1.739 E(BOND)=710.760 E(ANGL)=250.868 | | E(DIHE)=2851.769 E(IMPR)=58.876 E(VDW )=1915.418 E(ELEC)=-28394.887 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=75.030 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-22532.193 grad(E)=1.275 E(BOND)=710.069 E(ANGL)=250.073 | | E(DIHE)=2851.644 E(IMPR)=58.002 E(VDW )=1915.655 E(ELEC)=-28397.755 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=75.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-22532.252 grad(E)=1.415 E(BOND)=710.097 E(ANGL)=250.046 | | E(DIHE)=2851.632 E(IMPR)=58.229 E(VDW )=1915.696 E(ELEC)=-28398.104 | | E(HARM)=0.000 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=75.260 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-22537.537 grad(E)=1.080 E(BOND)=709.424 E(ANGL)=248.893 | | E(DIHE)=2851.530 E(IMPR)=57.812 E(VDW )=1916.057 E(ELEC)=-28401.506 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=75.413 | | 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= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-22540.853 grad(E)=1.657 E(BOND)=710.176 E(ANGL)=248.201 | | E(DIHE)=2851.410 E(IMPR)=59.063 E(VDW )=1916.865 E(ELEC)=-28407.038 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=75.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-22542.679 grad(E)=3.295 E(BOND)=713.031 E(ANGL)=248.980 | | E(DIHE)=2851.686 E(IMPR)=64.034 E(VDW )=1918.921 E(ELEC)=-28420.097 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=76.180 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-22545.664 grad(E)=1.693 E(BOND)=711.241 E(ANGL)=248.194 | | E(DIHE)=2851.550 E(IMPR)=59.177 E(VDW )=1917.924 E(ELEC)=-28414.360 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=75.954 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-22551.609 grad(E)=1.167 E(BOND)=712.844 E(ANGL)=248.030 | | E(DIHE)=2851.456 E(IMPR)=58.433 E(VDW )=1919.283 E(ELEC)=-28422.452 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=76.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-22551.958 grad(E)=1.433 E(BOND)=713.768 E(ANGL)=248.240 | | E(DIHE)=2851.436 E(IMPR)=58.910 E(VDW )=1919.752 E(ELEC)=-28424.936 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=76.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-22556.905 grad(E)=1.429 E(BOND)=714.722 E(ANGL)=247.177 | | E(DIHE)=2850.857 E(IMPR)=58.936 E(VDW )=1921.118 E(ELEC)=-28430.763 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=76.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-22556.950 grad(E)=1.571 E(BOND)=714.922 E(ANGL)=247.130 | | E(DIHE)=2850.800 E(IMPR)=59.223 E(VDW )=1921.275 E(ELEC)=-28431.371 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=76.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-22560.643 grad(E)=1.886 E(BOND)=715.876 E(ANGL)=246.094 | | E(DIHE)=2850.512 E(IMPR)=59.537 E(VDW )=1922.756 E(ELEC)=-28436.658 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=76.506 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-22560.911 grad(E)=1.461 E(BOND)=715.461 E(ANGL)=246.189 | | E(DIHE)=2850.568 E(IMPR)=58.821 E(VDW )=1922.426 E(ELEC)=-28435.573 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=76.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-22565.134 grad(E)=0.978 E(BOND)=715.656 E(ANGL)=245.422 | | E(DIHE)=2850.728 E(IMPR)=57.339 E(VDW )=1923.533 E(ELEC)=-28438.988 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=76.378 | | 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= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-22565.384 grad(E)=1.197 E(BOND)=715.994 E(ANGL)=245.334 | | E(DIHE)=2850.786 E(IMPR)=57.456 E(VDW )=1923.905 E(ELEC)=-28440.037 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=76.344 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-22569.082 grad(E)=1.089 E(BOND)=715.948 E(ANGL)=245.221 | | E(DIHE)=2850.769 E(IMPR)=57.215 E(VDW )=1925.119 E(ELEC)=-28444.292 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=76.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-22569.286 grad(E)=1.366 E(BOND)=716.157 E(ANGL)=245.337 | | E(DIHE)=2850.769 E(IMPR)=57.614 E(VDW )=1925.501 E(ELEC)=-28445.547 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=76.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-22572.904 grad(E)=1.349 E(BOND)=716.147 E(ANGL)=245.643 | | E(DIHE)=2850.355 E(IMPR)=58.109 E(VDW )=1927.515 E(ELEC)=-28451.158 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=75.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-22572.923 grad(E)=1.254 E(BOND)=716.097 E(ANGL)=245.588 | | E(DIHE)=2850.381 E(IMPR)=57.909 E(VDW )=1927.372 E(ELEC)=-28450.779 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=75.653 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-22577.008 grad(E)=1.020 E(BOND)=714.591 E(ANGL)=244.881 | | E(DIHE)=2850.330 E(IMPR)=57.887 E(VDW )=1929.028 E(ELEC)=-28453.882 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=75.322 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-22577.517 grad(E)=1.395 E(BOND)=714.288 E(ANGL)=244.827 | | E(DIHE)=2850.318 E(IMPR)=58.559 E(VDW )=1929.905 E(ELEC)=-28455.421 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=75.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-22579.253 grad(E)=2.088 E(BOND)=712.744 E(ANGL)=244.351 | | E(DIHE)=2850.426 E(IMPR)=59.711 E(VDW )=1932.737 E(ELEC)=-28458.866 | | E(HARM)=0.000 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=74.753 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-22580.349 grad(E)=1.170 E(BOND)=713.058 E(ANGL)=244.343 | | E(DIHE)=2850.376 E(IMPR)=58.035 E(VDW )=1931.614 E(ELEC)=-28457.551 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=74.906 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-22583.080 grad(E)=0.779 E(BOND)=711.946 E(ANGL)=243.877 | | E(DIHE)=2850.399 E(IMPR)=57.365 E(VDW )=1932.829 E(ELEC)=-28459.156 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=74.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-22583.519 grad(E)=1.029 E(BOND)=711.634 E(ANGL)=243.832 | | E(DIHE)=2850.422 E(IMPR)=57.506 E(VDW )=1933.579 E(ELEC)=-28460.105 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=74.716 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-22585.327 grad(E)=1.441 E(BOND)=711.832 E(ANGL)=244.164 | | E(DIHE)=2850.368 E(IMPR)=57.720 E(VDW )=1935.097 E(ELEC)=-28464.073 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=74.693 | | 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= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-22585.461 grad(E)=1.121 E(BOND)=711.703 E(ANGL)=244.041 | | E(DIHE)=2850.377 E(IMPR)=57.324 E(VDW )=1934.773 E(ELEC)=-28463.249 | | E(HARM)=0.000 E(CDIH)=4.874 E(NCS )=0.000 E(NOE )=74.697 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-22587.791 grad(E)=0.819 E(BOND)=712.453 E(ANGL)=244.463 | | E(DIHE)=2850.210 E(IMPR)=56.904 E(VDW )=1936.045 E(ELEC)=-28467.473 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=74.749 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-22587.887 grad(E)=0.984 E(BOND)=712.753 E(ANGL)=244.640 | | E(DIHE)=2850.173 E(IMPR)=57.076 E(VDW )=1936.373 E(ELEC)=-28468.522 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=74.763 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-22590.631 grad(E)=0.688 E(BOND)=713.395 E(ANGL)=244.409 | | E(DIHE)=2850.091 E(IMPR)=56.626 E(VDW )=1937.672 E(ELEC)=-28472.600 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=74.868 | | 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= 64 ------ stepsize= 0.0002 ----------------------- | Etotal =-22591.408 grad(E)=0.960 E(BOND)=714.485 E(ANGL)=244.550 | | E(DIHE)=2850.043 E(IMPR)=56.905 E(VDW )=1938.883 E(ELEC)=-28476.208 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=74.967 | | 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= 65 ------ stepsize= 0.0004 ----------------------- | Etotal =-22594.631 grad(E)=1.057 E(BOND)=714.690 E(ANGL)=243.067 | | E(DIHE)=2850.206 E(IMPR)=57.260 E(VDW )=1941.456 E(ELEC)=-28481.475 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=75.216 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-22594.636 grad(E)=1.017 E(BOND)=714.637 E(ANGL)=243.093 | | E(DIHE)=2850.199 E(IMPR)=57.205 E(VDW )=1941.356 E(ELEC)=-28481.280 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=75.207 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-22594.066 grad(E)=2.541 E(BOND)=715.754 E(ANGL)=242.695 | | E(DIHE)=2850.312 E(IMPR)=60.244 E(VDW )=1944.121 E(ELEC)=-28487.491 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=75.423 | | 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= 68 ------ stepsize= 0.0002 ----------------------- | Etotal =-22596.119 grad(E)=1.031 E(BOND)=714.922 E(ANGL)=242.781 | | E(DIHE)=2850.246 E(IMPR)=57.260 E(VDW )=1942.596 E(ELEC)=-28484.138 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=75.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-22598.260 grad(E)=0.673 E(BOND)=715.309 E(ANGL)=242.874 | | E(DIHE)=2850.273 E(IMPR)=56.688 E(VDW )=1944.034 E(ELEC)=-28487.717 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=75.376 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-22598.788 grad(E)=0.888 E(BOND)=716.020 E(ANGL)=243.182 | | E(DIHE)=2850.304 E(IMPR)=56.698 E(VDW )=1945.225 E(ELEC)=-28490.576 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=75.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-22601.151 grad(E)=0.852 E(BOND)=716.208 E(ANGL)=243.393 | | E(DIHE)=2850.438 E(IMPR)=56.235 E(VDW )=1947.474 E(ELEC)=-28495.433 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=75.494 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-22601.243 grad(E)=1.035 E(BOND)=716.373 E(ANGL)=243.523 | | E(DIHE)=2850.475 E(IMPR)=56.368 E(VDW )=1948.030 E(ELEC)=-28496.597 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=75.509 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-22602.793 grad(E)=1.395 E(BOND)=715.963 E(ANGL)=243.275 | | E(DIHE)=2850.606 E(IMPR)=56.828 E(VDW )=1951.096 E(ELEC)=-28501.199 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=75.541 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-22603.037 grad(E)=0.982 E(BOND)=715.958 E(ANGL)=243.259 | | E(DIHE)=2850.568 E(IMPR)=56.267 E(VDW )=1950.254 E(ELEC)=-28499.961 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=75.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-22605.101 grad(E)=0.666 E(BOND)=714.909 E(ANGL)=242.721 | | E(DIHE)=2850.567 E(IMPR)=56.070 E(VDW )=1952.282 E(ELEC)=-28502.124 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=75.525 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-22605.267 grad(E)=0.839 E(BOND)=714.663 E(ANGL)=242.623 | | E(DIHE)=2850.575 E(IMPR)=56.313 E(VDW )=1953.062 E(ELEC)=-28502.932 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=75.525 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-22607.346 grad(E)=0.688 E(BOND)=713.955 E(ANGL)=242.265 | | E(DIHE)=2850.368 E(IMPR)=56.109 E(VDW )=1955.123 E(ELEC)=-28505.557 | | E(HARM)=0.000 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=75.492 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-22607.520 grad(E)=0.895 E(BOND)=713.877 E(ANGL)=242.254 | | E(DIHE)=2850.295 E(IMPR)=56.297 E(VDW )=1955.934 E(ELEC)=-28506.562 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=75.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-22608.131 grad(E)=1.698 E(BOND)=714.588 E(ANGL)=242.571 | | E(DIHE)=2850.189 E(IMPR)=56.999 E(VDW )=1959.059 E(ELEC)=-28512.039 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=75.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-22608.823 grad(E)=0.910 E(BOND)=714.133 E(ANGL)=242.339 | | E(DIHE)=2850.230 E(IMPR)=56.043 E(VDW )=1957.724 E(ELEC)=-28509.734 | | E(HARM)=0.000 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=75.438 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-22610.422 grad(E)=0.620 E(BOND)=714.669 E(ANGL)=242.715 | | E(DIHE)=2850.299 E(IMPR)=55.484 E(VDW )=1959.577 E(ELEC)=-28513.650 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=75.391 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-22610.510 grad(E)=0.758 E(BOND)=714.932 E(ANGL)=242.895 | | E(DIHE)=2850.324 E(IMPR)=55.509 E(VDW )=1960.132 E(ELEC)=-28514.801 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=75.378 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-22611.835 grad(E)=0.762 E(BOND)=715.097 E(ANGL)=242.933 | | E(DIHE)=2850.302 E(IMPR)=55.468 E(VDW )=1961.920 E(ELEC)=-28517.926 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=75.345 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-22611.862 grad(E)=0.879 E(BOND)=715.167 E(ANGL)=242.964 | | E(DIHE)=2850.300 E(IMPR)=55.575 E(VDW )=1962.220 E(ELEC)=-28518.442 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=75.340 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-22613.291 grad(E)=0.751 E(BOND)=715.295 E(ANGL)=242.710 | | E(DIHE)=2850.208 E(IMPR)=55.479 E(VDW )=1964.366 E(ELEC)=-28521.640 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=75.322 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-22613.296 grad(E)=0.794 E(BOND)=715.320 E(ANGL)=242.706 | | E(DIHE)=2850.203 E(IMPR)=55.521 E(VDW )=1964.496 E(ELEC)=-28521.832 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=75.321 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-22614.867 grad(E)=0.606 E(BOND)=715.517 E(ANGL)=242.253 | | E(DIHE)=2850.162 E(IMPR)=55.251 E(VDW )=1966.368 E(ELEC)=-28524.816 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=75.327 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-22615.060 grad(E)=0.818 E(BOND)=715.774 E(ANGL)=242.137 | | E(DIHE)=2850.148 E(IMPR)=55.392 E(VDW )=1967.308 E(ELEC)=-28526.286 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=75.332 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-22616.158 grad(E)=1.165 E(BOND)=717.186 E(ANGL)=241.746 | | E(DIHE)=2850.124 E(IMPR)=55.881 E(VDW )=1970.301 E(ELEC)=-28531.965 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=75.338 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-22616.340 grad(E)=0.818 E(BOND)=716.707 E(ANGL)=241.798 | | E(DIHE)=2850.128 E(IMPR)=55.430 E(VDW )=1969.470 E(ELEC)=-28530.410 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=75.335 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-22617.820 grad(E)=0.668 E(BOND)=717.772 E(ANGL)=241.834 | | E(DIHE)=2850.097 E(IMPR)=55.510 E(VDW )=1971.699 E(ELEC)=-28535.136 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=75.333 | | 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= 0.0000 ----------------------- | Etotal =-22617.857 grad(E)=0.777 E(BOND)=718.030 E(ANGL)=241.882 | | E(DIHE)=2850.093 E(IMPR)=55.645 E(VDW )=1972.115 E(ELEC)=-28536.005 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=75.333 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-22618.935 grad(E)=1.021 E(BOND)=718.593 E(ANGL)=242.010 | | E(DIHE)=2850.216 E(IMPR)=55.865 E(VDW )=1974.429 E(ELEC)=-28540.315 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=75.334 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-22618.981 grad(E)=0.839 E(BOND)=718.456 E(ANGL)=241.963 | | E(DIHE)=2850.194 E(IMPR)=55.675 E(VDW )=1974.033 E(ELEC)=-28539.588 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=75.333 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-22620.298 grad(E)=0.595 E(BOND)=718.353 E(ANGL)=241.899 | | E(DIHE)=2850.344 E(IMPR)=55.204 E(VDW )=1975.946 E(ELEC)=-28542.333 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=75.334 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-22620.337 grad(E)=0.695 E(BOND)=718.389 E(ANGL)=241.922 | | E(DIHE)=2850.378 E(IMPR)=55.233 E(VDW )=1976.345 E(ELEC)=-28542.896 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=75.335 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-22621.703 grad(E)=0.506 E(BOND)=717.838 E(ANGL)=241.412 | | E(DIHE)=2850.359 E(IMPR)=55.001 E(VDW )=1977.970 E(ELEC)=-28544.681 | | E(HARM)=0.000 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=75.328 | | 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= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-22622.090 grad(E)=0.726 E(BOND)=717.610 E(ANGL)=241.123 | | E(DIHE)=2850.354 E(IMPR)=55.131 E(VDW )=1979.436 E(ELEC)=-28546.254 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=75.324 | | 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= 99 ------ stepsize= 0.0004 ----------------------- | Etotal =-22623.369 grad(E)=1.157 E(BOND)=717.421 E(ANGL)=241.005 | | E(DIHE)=2850.469 E(IMPR)=55.780 E(VDW )=1982.619 E(ELEC)=-28551.045 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=75.314 | | 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= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-22623.470 grad(E)=0.899 E(BOND)=717.374 E(ANGL)=240.973 | | E(DIHE)=2850.443 E(IMPR)=55.439 E(VDW )=1981.934 E(ELEC)=-28550.031 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=75.316 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-22624.635 grad(E)=0.796 E(BOND)=717.649 E(ANGL)=241.312 | | E(DIHE)=2850.443 E(IMPR)=55.512 E(VDW )=1984.539 E(ELEC)=-28554.382 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=75.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-22624.664 grad(E)=0.679 E(BOND)=717.576 E(ANGL)=241.242 | | E(DIHE)=2850.442 E(IMPR)=55.386 E(VDW )=1984.184 E(ELEC)=-28553.798 | | E(HARM)=0.000 E(CDIH)=4.990 E(NCS )=0.000 E(NOE )=75.314 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-22625.700 grad(E)=0.493 E(BOND)=717.526 E(ANGL)=241.260 | | E(DIHE)=2850.435 E(IMPR)=55.246 E(VDW )=1985.474 E(ELEC)=-28555.951 | | E(HARM)=0.000 E(CDIH)=4.990 E(NCS )=0.000 E(NOE )=75.319 | | 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= 104 ------ stepsize= 0.0002 ----------------------- | Etotal =-22626.083 grad(E)=0.713 E(BOND)=717.738 E(ANGL)=241.432 | | E(DIHE)=2850.436 E(IMPR)=55.354 E(VDW )=1986.892 E(ELEC)=-28558.277 | | E(HARM)=0.000 E(CDIH)=5.015 E(NCS )=0.000 E(NOE )=75.327 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-22626.299 grad(E)=1.474 E(BOND)=717.646 E(ANGL)=241.346 | | E(DIHE)=2850.500 E(IMPR)=56.126 E(VDW )=1989.584 E(ELEC)=-28561.878 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=75.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-22626.851 grad(E)=0.730 E(BOND)=717.602 E(ANGL)=241.328 | | E(DIHE)=2850.468 E(IMPR)=55.282 E(VDW )=1988.340 E(ELEC)=-28560.230 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=75.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-22627.934 grad(E)=0.483 E(BOND)=717.286 E(ANGL)=241.091 | | E(DIHE)=2850.460 E(IMPR)=55.036 E(VDW )=1989.827 E(ELEC)=-28561.946 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=75.319 | | 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-22628.153 grad(E)=0.638 E(BOND)=717.231 E(ANGL)=241.042 | | E(DIHE)=2850.461 E(IMPR)=55.076 E(VDW )=1990.873 E(ELEC)=-28563.133 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=75.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-22629.417 grad(E)=0.492 E(BOND)=717.635 E(ANGL)=241.122 | | E(DIHE)=2850.382 E(IMPR)=54.919 E(VDW )=1992.787 E(ELEC)=-28566.466 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=75.244 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-22629.516 grad(E)=0.630 E(BOND)=717.897 E(ANGL)=241.222 | | E(DIHE)=2850.360 E(IMPR)=55.021 E(VDW )=1993.501 E(ELEC)=-28567.689 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=75.220 | | 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= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-22630.492 grad(E)=0.936 E(BOND)=719.394 E(ANGL)=241.800 | | E(DIHE)=2850.336 E(IMPR)=55.020 E(VDW )=1995.993 E(ELEC)=-28573.154 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=75.126 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-22630.561 grad(E)=0.735 E(BOND)=719.020 E(ANGL)=241.635 | | E(DIHE)=2850.338 E(IMPR)=54.881 E(VDW )=1995.478 E(ELEC)=-28572.039 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=75.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-22631.411 grad(E)=0.819 E(BOND)=719.852 E(ANGL)=241.870 | | E(DIHE)=2850.443 E(IMPR)=54.888 E(VDW )=1997.431 E(ELEC)=-28575.966 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=75.088 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-22631.442 grad(E)=0.679 E(BOND)=719.692 E(ANGL)=241.814 | | E(DIHE)=2850.426 E(IMPR)=54.776 E(VDW )=1997.120 E(ELEC)=-28575.347 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=75.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-22632.458 grad(E)=0.504 E(BOND)=719.625 E(ANGL)=241.497 | | E(DIHE)=2850.522 E(IMPR)=54.714 E(VDW )=1998.518 E(ELEC)=-28577.353 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=75.059 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-22632.627 grad(E)=0.693 E(BOND)=719.717 E(ANGL)=241.389 | | E(DIHE)=2850.585 E(IMPR)=54.876 E(VDW )=1999.379 E(ELEC)=-28578.567 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=75.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-22633.245 grad(E)=1.069 E(BOND)=719.491 E(ANGL)=241.020 | | E(DIHE)=2850.639 E(IMPR)=55.161 E(VDW )=2001.701 E(ELEC)=-28581.167 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=74.954 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-22633.429 grad(E)=0.690 E(BOND)=719.500 E(ANGL)=241.099 | | E(DIHE)=2850.620 E(IMPR)=54.803 E(VDW )=2000.942 E(ELEC)=-28580.328 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=74.980 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-22634.444 grad(E)=0.489 E(BOND)=719.364 E(ANGL)=241.032 | | E(DIHE)=2850.646 E(IMPR)=54.572 E(VDW )=2002.418 E(ELEC)=-28582.360 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=74.914 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-22634.521 grad(E)=0.618 E(BOND)=719.402 E(ANGL)=241.062 | | E(DIHE)=2850.658 E(IMPR)=54.616 E(VDW )=2002.957 E(ELEC)=-28583.091 | | E(HARM)=0.000 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=74.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-22635.491 grad(E)=0.626 E(BOND)=719.655 E(ANGL)=241.278 | | E(DIHE)=2850.723 E(IMPR)=54.528 E(VDW )=2004.597 E(ELEC)=-28586.093 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=74.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-22635.507 grad(E)=0.711 E(BOND)=719.721 E(ANGL)=241.329 | | E(DIHE)=2850.734 E(IMPR)=54.588 E(VDW )=2004.841 E(ELEC)=-28586.533 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=74.836 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-22636.518 grad(E)=0.612 E(BOND)=719.949 E(ANGL)=241.523 | | E(DIHE)=2850.841 E(IMPR)=54.483 E(VDW )=2006.683 E(ELEC)=-28589.785 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=74.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-22636.519 grad(E)=0.627 E(BOND)=719.961 E(ANGL)=241.532 | | E(DIHE)=2850.844 E(IMPR)=54.495 E(VDW )=2006.730 E(ELEC)=-28589.866 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=74.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-22637.522 grad(E)=0.484 E(BOND)=719.488 E(ANGL)=241.335 | | E(DIHE)=2850.785 E(IMPR)=54.399 E(VDW )=2008.199 E(ELEC)=-28591.543 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=74.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-22637.606 grad(E)=0.625 E(BOND)=719.394 E(ANGL)=241.314 | | E(DIHE)=2850.764 E(IMPR)=54.505 E(VDW )=2008.775 E(ELEC)=-28592.188 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=74.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-22638.037 grad(E)=1.076 E(BOND)=718.698 E(ANGL)=240.931 | | E(DIHE)=2850.564 E(IMPR)=55.093 E(VDW )=2010.817 E(ELEC)=-28594.012 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=74.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-22638.278 grad(E)=0.634 E(BOND)=718.887 E(ANGL)=241.030 | | E(DIHE)=2850.637 E(IMPR)=54.602 E(VDW )=2010.046 E(ELEC)=-28593.332 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=74.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-22639.093 grad(E)=0.461 E(BOND)=718.614 E(ANGL)=240.850 | | E(DIHE)=2850.533 E(IMPR)=54.556 E(VDW )=2011.315 E(ELEC)=-28594.814 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=74.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-22639.132 grad(E)=0.560 E(BOND)=718.588 E(ANGL)=240.832 | | E(DIHE)=2850.506 E(IMPR)=54.638 E(VDW )=2011.662 E(ELEC)=-28595.213 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=74.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-22639.889 grad(E)=0.577 E(BOND)=719.002 E(ANGL)=240.938 | | E(DIHE)=2850.413 E(IMPR)=54.703 E(VDW )=2012.940 E(ELEC)=-28597.730 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=74.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-22639.904 grad(E)=0.665 E(BOND)=719.095 E(ANGL)=240.972 | | E(DIHE)=2850.398 E(IMPR)=54.774 E(VDW )=2013.151 E(ELEC)=-28598.139 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=74.836 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-22640.559 grad(E)=0.664 E(BOND)=719.946 E(ANGL)=241.163 | | E(DIHE)=2850.312 E(IMPR)=54.814 E(VDW )=2014.644 E(ELEC)=-28601.321 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=74.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-22640.575 grad(E)=0.571 E(BOND)=719.815 E(ANGL)=241.125 | | E(DIHE)=2850.322 E(IMPR)=54.743 E(VDW )=2014.445 E(ELEC)=-28600.903 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=74.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-22641.335 grad(E)=0.389 E(BOND)=720.084 E(ANGL)=241.103 | | E(DIHE)=2850.290 E(IMPR)=54.534 E(VDW )=2015.334 E(ELEC)=-28602.602 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=74.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-22641.612 grad(E)=0.523 E(BOND)=720.557 E(ANGL)=241.192 | | E(DIHE)=2850.260 E(IMPR)=54.511 E(VDW )=2016.298 E(ELEC)=-28604.414 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=74.856 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-22642.543 grad(E)=0.591 E(BOND)=720.481 E(ANGL)=240.638 | | E(DIHE)=2850.193 E(IMPR)=54.623 E(VDW )=2017.755 E(ELEC)=-28606.159 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=74.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-22642.549 grad(E)=0.639 E(BOND)=720.497 E(ANGL)=240.605 | | E(DIHE)=2850.188 E(IMPR)=54.664 E(VDW )=2017.880 E(ELEC)=-28606.306 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=74.876 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-22642.866 grad(E)=1.057 E(BOND)=720.628 E(ANGL)=240.327 | | E(DIHE)=2850.227 E(IMPR)=55.058 E(VDW )=2019.446 E(ELEC)=-28608.428 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=74.882 | | 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= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-22643.113 grad(E)=0.586 E(BOND)=720.519 E(ANGL)=240.403 | | E(DIHE)=2850.211 E(IMPR)=54.631 E(VDW )=2018.817 E(ELEC)=-28607.586 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=74.879 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-22643.818 grad(E)=0.398 E(BOND)=720.572 E(ANGL)=240.497 | | E(DIHE)=2850.252 E(IMPR)=54.481 E(VDW )=2019.568 E(ELEC)=-28609.064 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=74.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-22644.018 grad(E)=0.541 E(BOND)=720.756 E(ANGL)=240.667 | | E(DIHE)=2850.294 E(IMPR)=54.525 E(VDW )=2020.245 E(ELEC)=-28610.373 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=74.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-22644.681 grad(E)=0.664 E(BOND)=720.952 E(ANGL)=241.026 | | E(DIHE)=2850.182 E(IMPR)=54.679 E(VDW )=2021.373 E(ELEC)=-28612.727 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=74.790 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-22644.691 grad(E)=0.588 E(BOND)=720.912 E(ANGL)=240.974 | | E(DIHE)=2850.193 E(IMPR)=54.611 E(VDW )=2021.245 E(ELEC)=-28612.465 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=74.797 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-22645.386 grad(E)=0.536 E(BOND)=720.778 E(ANGL)=241.125 | | E(DIHE)=2850.162 E(IMPR)=54.679 E(VDW )=2022.120 E(ELEC)=-28614.002 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=74.729 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-22645.387 grad(E)=0.554 E(BOND)=720.779 E(ANGL)=241.134 | | E(DIHE)=2850.161 E(IMPR)=54.694 E(VDW )=2022.151 E(ELEC)=-28614.055 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=74.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-22646.069 grad(E)=0.465 E(BOND)=720.253 E(ANGL)=240.949 | | E(DIHE)=2850.161 E(IMPR)=54.741 E(VDW )=2022.988 E(ELEC)=-28614.818 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=74.661 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-22646.081 grad(E)=0.527 E(BOND)=720.195 E(ANGL)=240.935 | | E(DIHE)=2850.162 E(IMPR)=54.798 E(VDW )=2023.118 E(ELEC)=-28614.934 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=74.651 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-22646.680 grad(E)=0.604 E(BOND)=719.606 E(ANGL)=240.686 | | E(DIHE)=2850.235 E(IMPR)=55.042 E(VDW )=2023.983 E(ELEC)=-28615.872 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=74.606 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-22646.683 grad(E)=0.568 E(BOND)=719.633 E(ANGL)=240.695 | | E(DIHE)=2850.230 E(IMPR)=55.005 E(VDW )=2023.932 E(ELEC)=-28615.817 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=74.608 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-22647.303 grad(E)=0.489 E(BOND)=719.492 E(ANGL)=240.673 | | E(DIHE)=2850.262 E(IMPR)=54.982 E(VDW )=2024.802 E(ELEC)=-28617.211 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=74.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-22647.303 grad(E)=0.504 E(BOND)=719.492 E(ANGL)=240.676 | | E(DIHE)=2850.263 E(IMPR)=54.992 E(VDW )=2024.830 E(ELEC)=-28617.254 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=74.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-22647.848 grad(E)=0.520 E(BOND)=719.773 E(ANGL)=240.683 | | E(DIHE)=2850.269 E(IMPR)=54.992 E(VDW )=2025.523 E(ELEC)=-28618.817 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=74.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-22647.858 grad(E)=0.591 E(BOND)=719.831 E(ANGL)=240.694 | | E(DIHE)=2850.270 E(IMPR)=55.034 E(VDW )=2025.628 E(ELEC)=-28619.051 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=74.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-22648.450 grad(E)=0.425 E(BOND)=720.281 E(ANGL)=240.703 | | E(DIHE)=2850.321 E(IMPR)=54.813 E(VDW )=2026.409 E(ELEC)=-28620.731 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=74.692 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-22648.453 grad(E)=0.455 E(BOND)=720.325 E(ANGL)=240.710 | | E(DIHE)=2850.325 E(IMPR)=54.820 E(VDW )=2026.468 E(ELEC)=-28620.856 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=74.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-22648.981 grad(E)=0.345 E(BOND)=720.261 E(ANGL)=240.432 | | E(DIHE)=2850.357 E(IMPR)=54.662 E(VDW )=2026.929 E(ELEC)=-28621.380 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=74.736 | | 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= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-22649.192 grad(E)=0.517 E(BOND)=720.322 E(ANGL)=240.206 | | E(DIHE)=2850.398 E(IMPR)=54.621 E(VDW )=2027.467 E(ELEC)=-28621.977 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=74.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-22649.397 grad(E)=0.944 E(BOND)=720.675 E(ANGL)=239.890 | | E(DIHE)=2850.381 E(IMPR)=54.757 E(VDW )=2028.431 E(ELEC)=-28623.407 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=74.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-22649.622 grad(E)=0.508 E(BOND)=720.479 E(ANGL)=239.990 | | E(DIHE)=2850.387 E(IMPR)=54.480 E(VDW )=2028.023 E(ELEC)=-28622.810 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.822 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-22650.210 grad(E)=0.340 E(BOND)=720.848 E(ANGL)=239.982 | | E(DIHE)=2850.299 E(IMPR)=54.316 E(VDW )=2028.558 E(ELEC)=-28624.118 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=74.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-22650.314 grad(E)=0.453 E(BOND)=721.171 E(ANGL)=240.033 | | E(DIHE)=2850.246 E(IMPR)=54.317 E(VDW )=2028.900 E(ELEC)=-28624.940 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=74.869 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-22650.893 grad(E)=0.478 E(BOND)=721.783 E(ANGL)=240.002 | | E(DIHE)=2850.269 E(IMPR)=54.342 E(VDW )=2029.561 E(ELEC)=-28626.820 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=74.896 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-22650.896 grad(E)=0.515 E(BOND)=721.844 E(ANGL)=240.007 | | E(DIHE)=2850.271 E(IMPR)=54.367 E(VDW )=2029.615 E(ELEC)=-28626.973 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=74.898 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-22651.287 grad(E)=0.723 E(BOND)=722.110 E(ANGL)=239.851 | | E(DIHE)=2850.245 E(IMPR)=54.604 E(VDW )=2030.259 E(ELEC)=-28628.329 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=74.902 | | 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-22651.335 grad(E)=0.530 E(BOND)=722.017 E(ANGL)=239.873 | | E(DIHE)=2850.251 E(IMPR)=54.449 E(VDW )=2030.097 E(ELEC)=-28627.994 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=74.901 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-22651.876 grad(E)=0.373 E(BOND)=721.819 E(ANGL)=239.655 | | E(DIHE)=2850.156 E(IMPR)=54.436 E(VDW )=2030.511 E(ELEC)=-28628.433 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=74.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-22651.908 grad(E)=0.458 E(BOND)=721.793 E(ANGL)=239.610 | | E(DIHE)=2850.129 E(IMPR)=54.501 E(VDW )=2030.640 E(ELEC)=-28628.567 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=74.882 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-22652.422 grad(E)=0.407 E(BOND)=721.383 E(ANGL)=239.478 | | E(DIHE)=2850.004 E(IMPR)=54.476 E(VDW )=2030.999 E(ELEC)=-28628.760 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=74.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-22652.447 grad(E)=0.500 E(BOND)=721.301 E(ANGL)=239.460 | | E(DIHE)=2849.971 E(IMPR)=54.530 E(VDW )=2031.100 E(ELEC)=-28628.811 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=74.869 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-22652.931 grad(E)=0.493 E(BOND)=721.083 E(ANGL)=239.581 | | E(DIHE)=2849.884 E(IMPR)=54.541 E(VDW )=2031.560 E(ELEC)=-28629.569 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=74.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-22652.936 grad(E)=0.445 E(BOND)=721.092 E(ANGL)=239.562 | | E(DIHE)=2849.892 E(IMPR)=54.511 E(VDW )=2031.517 E(ELEC)=-28629.500 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=74.888 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-22653.432 grad(E)=0.362 E(BOND)=721.088 E(ANGL)=239.650 | | E(DIHE)=2849.943 E(IMPR)=54.482 E(VDW )=2031.846 E(ELEC)=-28630.423 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=74.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-22653.485 grad(E)=0.481 E(BOND)=721.134 E(ANGL)=239.722 | | E(DIHE)=2849.968 E(IMPR)=54.546 E(VDW )=2031.998 E(ELEC)=-28630.838 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=74.948 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-22653.849 grad(E)=0.657 E(BOND)=721.102 E(ANGL)=239.746 | | E(DIHE)=2849.987 E(IMPR)=54.660 E(VDW )=2032.459 E(ELEC)=-28631.848 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=75.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-22653.895 grad(E)=0.478 E(BOND)=721.085 E(ANGL)=239.723 | | E(DIHE)=2849.982 E(IMPR)=54.540 E(VDW )=2032.341 E(ELEC)=-28631.595 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=74.989 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-22654.394 grad(E)=0.350 E(BOND)=720.893 E(ANGL)=239.492 | | E(DIHE)=2849.940 E(IMPR)=54.479 E(VDW )=2032.644 E(ELEC)=-28631.940 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=75.018 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-22654.425 grad(E)=0.433 E(BOND)=720.870 E(ANGL)=239.442 | | E(DIHE)=2849.928 E(IMPR)=54.518 E(VDW )=2032.741 E(ELEC)=-28632.047 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=75.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-22654.843 grad(E)=0.506 E(BOND)=720.806 E(ANGL)=239.089 | | E(DIHE)=2849.926 E(IMPR)=54.588 E(VDW )=2032.967 E(ELEC)=-28632.353 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=75.055 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-22654.843 grad(E)=0.492 E(BOND)=720.805 E(ANGL)=239.096 | | E(DIHE)=2849.926 E(IMPR)=54.580 E(VDW )=2032.961 E(ELEC)=-28632.345 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=75.054 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-22655.223 grad(E)=0.473 E(BOND)=721.013 E(ANGL)=238.960 | | E(DIHE)=2849.980 E(IMPR)=54.531 E(VDW )=2033.186 E(ELEC)=-28633.013 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=75.070 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-22655.226 grad(E)=0.431 E(BOND)=720.988 E(ANGL)=238.967 | | E(DIHE)=2849.975 E(IMPR)=54.514 E(VDW )=2033.167 E(ELEC)=-28632.957 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=75.069 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-22655.637 grad(E)=0.302 E(BOND)=721.269 E(ANGL)=239.020 | | E(DIHE)=2850.020 E(IMPR)=54.425 E(VDW )=2033.324 E(ELEC)=-28633.801 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=75.058 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-22655.735 grad(E)=0.411 E(BOND)=721.554 E(ANGL)=239.105 | | E(DIHE)=2850.057 E(IMPR)=54.457 E(VDW )=2033.450 E(ELEC)=-28634.457 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=75.050 | | 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-22656.109 grad(E)=0.543 E(BOND)=721.898 E(ANGL)=239.424 | | E(DIHE)=2849.983 E(IMPR)=54.355 E(VDW )=2033.765 E(ELEC)=-28635.611 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=74.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-22656.123 grad(E)=0.454 E(BOND)=721.825 E(ANGL)=239.361 | | E(DIHE)=2849.995 E(IMPR)=54.331 E(VDW )=2033.713 E(ELEC)=-28635.428 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=74.997 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-22656.496 grad(E)=0.419 E(BOND)=721.936 E(ANGL)=239.521 | | E(DIHE)=2849.939 E(IMPR)=54.253 E(VDW )=2033.922 E(ELEC)=-28636.086 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=74.933 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-22656.497 grad(E)=0.403 E(BOND)=721.929 E(ANGL)=239.513 | | E(DIHE)=2849.941 E(IMPR)=54.247 E(VDW )=2033.914 E(ELEC)=-28636.062 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=74.935 | | 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= 0.0002 ----------------------- | Etotal =-22656.894 grad(E)=0.302 E(BOND)=721.885 E(ANGL)=239.354 | | E(DIHE)=2849.939 E(IMPR)=54.249 E(VDW )=2034.046 E(ELEC)=-28636.304 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=74.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-22656.974 grad(E)=0.417 E(BOND)=721.920 E(ANGL)=239.284 | | E(DIHE)=2849.939 E(IMPR)=54.326 E(VDW )=2034.142 E(ELEC)=-28636.469 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=74.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-22657.292 grad(E)=0.641 E(BOND)=721.990 E(ANGL)=239.208 | | E(DIHE)=2849.980 E(IMPR)=54.547 E(VDW )=2034.340 E(ELEC)=-28637.147 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=74.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-22657.332 grad(E)=0.471 E(BOND)=721.949 E(ANGL)=239.212 | | E(DIHE)=2849.969 E(IMPR)=54.416 E(VDW )=2034.289 E(ELEC)=-28636.979 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=74.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-22657.726 grad(E)=0.375 E(BOND)=722.035 E(ANGL)=239.329 | | E(DIHE)=2849.962 E(IMPR)=54.399 E(VDW )=2034.441 E(ELEC)=-28637.660 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=74.734 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-22657.730 grad(E)=0.412 E(BOND)=722.056 E(ANGL)=239.349 | | E(DIHE)=2849.961 E(IMPR)=54.418 E(VDW )=2034.459 E(ELEC)=-28637.737 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=74.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-22658.069 grad(E)=0.389 E(BOND)=722.009 E(ANGL)=239.585 | | E(DIHE)=2849.879 E(IMPR)=54.453 E(VDW )=2034.549 E(ELEC)=-28638.265 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=74.704 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-22658.072 grad(E)=0.430 E(BOND)=722.011 E(ANGL)=239.617 | | E(DIHE)=2849.869 E(IMPR)=54.479 E(VDW )=2034.561 E(ELEC)=-28638.327 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=74.701 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-22658.459 grad(E)=0.326 E(BOND)=721.808 E(ANGL)=239.812 | | E(DIHE)=2849.784 E(IMPR)=54.448 E(VDW )=2034.609 E(ELEC)=-28638.610 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=74.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-22658.466 grad(E)=0.369 E(BOND)=721.793 E(ANGL)=239.852 | | E(DIHE)=2849.772 E(IMPR)=54.468 E(VDW )=2034.617 E(ELEC)=-28638.652 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=74.697 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-22658.821 grad(E)=0.309 E(BOND)=721.462 E(ANGL)=239.729 | | E(DIHE)=2849.750 E(IMPR)=54.479 E(VDW )=2034.628 E(ELEC)=-28638.581 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=74.710 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-22658.846 grad(E)=0.390 E(BOND)=721.377 E(ANGL)=239.705 | | E(DIHE)=2849.744 E(IMPR)=54.529 E(VDW )=2034.633 E(ELEC)=-28638.555 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.390 NOEPRI: RMS diff. = 0.032, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.390 NOEPRI: RMS diff. = 0.032, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.390 NOEPRI: RMS diff. = 0.032, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.390 NOEPRI: RMS diff. = 0.032, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.927 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.217 E(NOE)= 2.352 ========== spectrum 1 restraint 47 ========== set-i-atoms 76 ASP HN set-j-atoms 76 ASP HB1 R= 3.362 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.222 E(NOE)= 2.456 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.381 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.241 E(NOE)= 2.899 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.482 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.212 E(NOE)= 2.253 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.561 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.211 E(NOE)= 2.217 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.390 NOEPRI: RMS diff. = 0.032, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.924 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.124 E(NOE)= 0.763 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.952 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.152 E(NOE)= 1.149 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.995 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.135 E(NOE)= 0.906 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.927 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.217 E(NOE)= 2.352 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.918 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.148 E(NOE)= 1.097 ========== spectrum 1 restraint 47 ========== set-i-atoms 76 ASP HN set-j-atoms 76 ASP HB1 R= 3.362 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.222 E(NOE)= 2.456 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.626 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.176 E(NOE)= 1.541 ========== spectrum 1 restraint 62 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.864 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.104 E(NOE)= 0.539 ========== spectrum 1 restraint 65 ========== set-i-atoms 23 THR HB set-j-atoms 24 VAL HN R= 3.284 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.144 E(NOE)= 1.037 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.381 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.241 E(NOE)= 2.899 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.223 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.113 E(NOE)= 0.641 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.462 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.162 E(NOE)= 1.315 ========== spectrum 1 restraint 161 ========== set-i-atoms 105 ASP HB2 set-j-atoms 106 LYS HN R= 3.637 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.117 E(NOE)= 0.679 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.482 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.212 E(NOE)= 2.253 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.542 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.122 E(NOE)= 0.739 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.948 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.178 E(NOE)= 1.585 ========== spectrum 1 restraint 342 ========== set-i-atoms 111 LYS HN set-j-atoms 111 LYS HG1 R= 4.465 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.145 E(NOE)= 1.056 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.552 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.132 E(NOE)= 0.875 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.479 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.119 E(NOE)= 0.707 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.551 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.131 E(NOE)= 0.855 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.456 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.156 E(NOE)= 1.212 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.403 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.103 E(NOE)= 0.534 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.579 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.129 E(NOE)= 0.830 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.647 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.167 E(NOE)= 1.398 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.317 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.107 E(NOE)= 0.573 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.431 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.191 E(NOE)= 1.828 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.555 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.135 E(NOE)= 0.905 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.280 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.200 E(NOE)= 1.997 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.561 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.211 E(NOE)= 2.217 ========== spectrum 1 restraint 1394 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.696 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.126 E(NOE)= 0.799 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.784 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.684 E(NOE)= 23.390 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.227 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.127 E(NOE)= 0.812 NOEPRI: RMS diff. = 0.032, #(violat.> 0.1)= 32 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.1)= 32 of 1468 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 $RMS_NOE set to 0.319046E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.667 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.666513 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.263 1.329 -0.066 1.085 250.000 ( 76 N | 76 CA ) 1.400 1.458 -0.058 0.842 250.000 ( 97 N | 97 CA ) 1.402 1.458 -0.056 0.782 250.000 ( 105 C | 106 N ) 1.262 1.329 -0.067 1.125 250.000 ( 111 N | 111 CA ) 1.400 1.458 -0.058 0.839 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188955E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 N | 5 CA | 5 HA ) 102.966 108.051 -5.085 0.394 50.000 ( 23 HB | 23 CB | 23 OG1 ) 114.533 108.693 5.840 0.520 50.000 ( 30 CA | 30 CB | 30 HB2 ) 104.166 109.283 -5.118 0.399 50.000 ( 31 HN | 31 N | 31 CA ) 113.817 119.237 -5.420 0.447 50.000 ( 31 CA | 31 CB | 31 HB2 ) 102.935 109.283 -6.348 0.614 50.000 ( 30 C | 31 N | 31 HN ) 124.655 119.249 5.406 0.445 50.000 ( 37 CB | 37 OG | 37 HG ) 103.951 109.497 -5.546 0.469 50.000 ( 38 HN | 38 N | 38 CA ) 113.126 119.237 -6.111 0.569 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.554 108.724 -6.170 0.580 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.109 108.724 5.385 0.442 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.427 108.693 5.734 0.501 50.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.961 120.002 -5.040 0.387 50.000 ( 74 N | 74 CA | 74 C ) 104.601 111.140 -6.539 3.256 250.000 ( 74 CA | 74 CB | 74 CG ) 120.976 114.059 6.917 3.644 250.000 ( 74 CB | 74 CG | 74 CD ) 116.488 111.312 5.176 2.041 250.000 ( 76 HN | 76 N | 76 CA ) 112.963 119.237 -6.274 0.600 50.000 ( 75 C | 76 N | 76 HN ) 124.350 119.249 5.101 0.396 50.000 ( 80 HN | 80 N | 80 CA ) 114.179 119.237 -5.057 0.390 50.000 ( 94 CA | 94 CB | 94 HB ) 102.194 108.278 -6.084 0.564 50.000 ( 97 HN | 97 N | 97 CA ) 113.694 119.237 -5.542 0.468 50.000 ( 99 CE | 99 NZ | 99 HZ1 ) 114.885 109.469 5.416 0.447 50.000 ( 111 CB | 111 CG | 111 HG1 ) 103.247 108.724 -5.476 0.457 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.510 109.283 -6.773 0.699 50.000 ( 123 HN | 123 N | 123 CA ) 111.740 119.237 -7.497 0.856 50.000 ( 123 CA | 123 CB | 123 HB2 ) 103.889 109.283 -5.394 0.443 50.000 ( 122 C | 123 N | 123 HN ) 125.712 119.249 6.463 0.636 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 26 RMS deviation= 1.054 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05427 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 26.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) 171.624 180.000 8.376 2.137 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 171.320 180.000 8.680 2.295 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -173.010 180.000 -6.990 1.488 100.000 0 ( 69 CA | 69 C | 70 N | 70 CA ) -174.795 180.000 -5.205 0.825 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 174.565 180.000 5.435 0.900 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -174.558 180.000 -5.442 0.902 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 173.409 180.000 6.591 1.323 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -171.971 180.000 -8.029 1.964 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 170.285 180.000 9.715 2.875 100.000 0 ( 115 CA | 115 C | 116 N | 116 CA ) 174.606 180.000 5.394 0.886 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 10 RMS deviation= 1.128 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.12804 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 10.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 2.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4143 atoms have been selected out of 6103 SELRPN: 4143 atoms have been selected out of 6103 SELRPN: 4143 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 6103 SELRPN: 1960 atoms have been selected out of 6103 SELRPN: 1960 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12429 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22818.104 grad(E)=2.569 E(BOND)=721.377 E(ANGL)=132.977 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2034.633 E(ELEC)=-28638.555 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 832548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.2964 ----------------------- | Etotal =2878.464 grad(E)=109.988 E(BOND)=9622.867 E(ANGL)=17003.835 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2410.838 E(ELEC)=-29090.540 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0006 ----------------------- | Etotal =-22818.199 grad(E)=2.571 E(BOND)=721.867 E(ANGL)=133.207 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2034.586 E(ELEC)=-28639.323 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-22818.359 grad(E)=2.569 E(BOND)=722.033 E(ANGL)=133.105 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2034.485 E(ELEC)=-28639.446 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0008 ----------------------- | Etotal =-22818.483 grad(E)=2.574 E(BOND)=722.485 E(ANGL)=132.954 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2034.298 E(ELEC)=-28639.686 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-22818.958 grad(E)=2.571 E(BOND)=722.650 E(ANGL)=132.898 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2033.924 E(ELEC)=-28639.894 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0014 ----------------------- | Etotal =-22819.346 grad(E)=2.575 E(BOND)=723.365 E(ANGL)=132.845 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2033.277 E(ELEC)=-28640.298 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0021 ----------------------- | Etotal =-22819.238 grad(E)=2.631 E(BOND)=722.432 E(ANGL)=134.409 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2032.303 E(ELEC)=-28639.847 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0010 ----------------------- | Etotal =-22819.752 grad(E)=2.578 E(BOND)=722.688 E(ANGL)=133.408 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2032.777 E(ELEC)=-28640.090 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-22819.680 grad(E)=2.593 E(BOND)=720.539 E(ANGL)=132.838 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2032.092 E(ELEC)=-28636.614 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-22819.939 grad(E)=2.568 E(BOND)=721.620 E(ANGL)=133.016 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2032.453 E(ELEC)=-28638.493 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0003 ----------------------- | Etotal =-22820.007 grad(E)=2.568 E(BOND)=721.511 E(ANGL)=132.997 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2032.351 E(ELEC)=-28638.330 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0029 ----------------------- | Etotal =-22820.478 grad(E)=2.571 E(BOND)=720.602 E(ANGL)=132.850 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2031.453 E(ELEC)=-28636.848 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0038 ----------------------- | Etotal =-22820.699 grad(E)=2.588 E(BOND)=719.630 E(ANGL)=132.738 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2030.356 E(ELEC)=-28634.887 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-22820.851 grad(E)=2.611 E(BOND)=721.590 E(ANGL)=134.465 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2028.744 E(ELEC)=-28637.114 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-22821.121 grad(E)=2.575 E(BOND)=720.633 E(ANGL)=133.493 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2029.427 E(ELEC)=-28636.138 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-22821.343 grad(E)=2.567 E(BOND)=720.834 E(ANGL)=133.136 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2029.054 E(ELEC)=-28635.831 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-22821.353 grad(E)=2.567 E(BOND)=720.923 E(ANGL)=133.050 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2028.958 E(ELEC)=-28635.749 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-22821.437 grad(E)=2.567 E(BOND)=721.361 E(ANGL)=132.978 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2028.834 E(ELEC)=-28636.075 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0044 ----------------------- | Etotal =-22821.784 grad(E)=2.587 E(BOND)=725.377 E(ANGL)=132.506 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2027.785 E(ELEC)=-28638.916 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-22822.247 grad(E)=2.574 E(BOND)=729.023 E(ANGL)=132.509 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2026.670 E(ELEC)=-28641.913 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-22822.249 grad(E)=2.575 E(BOND)=729.329 E(ANGL)=132.527 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2026.584 E(ELEC)=-28642.154 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-22822.539 grad(E)=2.570 E(BOND)=726.634 E(ANGL)=132.494 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2025.990 E(ELEC)=-28639.122 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-22822.645 grad(E)=2.571 E(BOND)=723.902 E(ANGL)=132.490 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2025.372 E(ELEC)=-28635.872 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0010 ----------------------- | Etotal =-22822.803 grad(E)=2.572 E(BOND)=719.058 E(ANGL)=133.799 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2024.494 E(ELEC)=-28631.618 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0002 ----------------------- | Etotal =-22822.824 grad(E)=2.569 E(BOND)=720.262 E(ANGL)=133.445 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2024.718 E(ELEC)=-28632.714 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0007 ----------------------- | Etotal =-22822.906 grad(E)=2.573 E(BOND)=718.036 E(ANGL)=132.828 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2024.290 E(ELEC)=-28629.524 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-22822.909 grad(E)=2.571 E(BOND)=718.390 E(ANGL)=132.916 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2024.359 E(ELEC)=-28630.038 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-22823.066 grad(E)=2.570 E(BOND)=718.359 E(ANGL)=132.928 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2024.050 E(ELEC)=-28629.868 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0022 ----------------------- | Etotal =-22823.521 grad(E)=2.578 E(BOND)=718.516 E(ANGL)=133.083 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2022.194 E(ELEC)=-28628.779 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0011 ----------------------- | Etotal =-22823.946 grad(E)=2.573 E(BOND)=722.308 E(ANGL)=133.908 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2020.675 E(ELEC)=-28632.301 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0002 ----------------------- | Etotal =-22823.990 grad(E)=2.569 E(BOND)=721.321 E(ANGL)=133.695 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2021.014 E(ELEC)=-28631.484 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-22823.914 grad(E)=2.588 E(BOND)=719.694 E(ANGL)=131.295 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2020.420 E(ELEC)=-28626.788 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-22824.050 grad(E)=2.567 E(BOND)=720.655 E(ANGL)=132.665 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2020.775 E(ELEC)=-28629.610 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-22824.117 grad(E)=2.567 E(BOND)=721.046 E(ANGL)=132.622 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2020.650 E(ELEC)=-28629.899 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0029 ----------------------- | Etotal =-22824.537 grad(E)=2.569 E(BOND)=724.694 E(ANGL)=132.251 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2019.542 E(ELEC)=-28632.489 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0022 ----------------------- | Etotal =-22824.633 grad(E)=2.573 E(BOND)=727.615 E(ANGL)=132.000 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2018.730 E(ELEC)=-28634.442 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0016 ----------------------- | Etotal =-22824.516 grad(E)=2.625 E(BOND)=727.325 E(ANGL)=135.953 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2016.755 E(ELEC)=-28636.014 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-22824.898 grad(E)=2.576 E(BOND)=727.348 E(ANGL)=133.641 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2017.812 E(ELEC)=-28635.164 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-22825.100 grad(E)=2.571 E(BOND)=720.599 E(ANGL)=132.520 | | E(DIHE)=2849.744 E(IMPR)=2.000 E(VDW )=2016.704 E(ELEC)=-28626.387 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | 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 | ------------------------------------------------------------------------------- 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 6103 X-PLOR> vector do (refx=x) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 6103 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 6103 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 6103 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 6103 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 6103 SELRPN: 0 atoms have been selected out of 6103 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18309 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15181 exclusions, 5043 interactions(1-4) and 10138 GB exclusions NBONDS: found 832610 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 =-25104.895 grad(E)=2.270 E(BOND)=720.599 E(ANGL)=132.520 | | E(DIHE)=569.949 E(IMPR)=2.000 E(VDW )=2016.704 E(ELEC)=-28626.387 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=74.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-25114.045 grad(E)=1.927 E(BOND)=717.259 E(ANGL)=133.125 | | E(DIHE)=570.220 E(IMPR)=2.089 E(VDW )=2015.076 E(ELEC)=-28630.533 | | E(HARM)=0.010 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=74.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-25134.929 grad(E)=2.319 E(BOND)=715.943 E(ANGL)=141.969 | | E(DIHE)=571.714 E(IMPR)=2.699 E(VDW )=2007.457 E(ELEC)=-28650.869 | | E(HARM)=0.351 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=73.801 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-25166.034 grad(E)=1.728 E(BOND)=707.250 E(ANGL)=157.293 | | E(DIHE)=572.042 E(IMPR)=4.509 E(VDW )=1997.705 E(ELEC)=-28677.192 | | E(HARM)=1.560 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=68.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-25166.116 grad(E)=1.828 E(BOND)=707.857 E(ANGL)=158.469 | | E(DIHE)=572.064 E(IMPR)=4.635 E(VDW )=1997.221 E(ELEC)=-28678.616 | | E(HARM)=1.655 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=68.148 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-25191.185 grad(E)=1.504 E(BOND)=704.796 E(ANGL)=163.903 | | E(DIHE)=573.437 E(IMPR)=7.048 E(VDW )=1986.076 E(ELEC)=-28696.220 | | E(HARM)=3.136 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=64.226 | | 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= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-25194.338 grad(E)=2.022 E(BOND)=708.388 E(ANGL)=168.922 | | E(DIHE)=574.206 E(IMPR)=8.572 E(VDW )=1980.942 E(ELEC)=-28705.099 | | E(HARM)=4.183 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=62.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-25206.047 grad(E)=2.413 E(BOND)=715.517 E(ANGL)=176.231 | | E(DIHE)=575.541 E(IMPR)=13.973 E(VDW )=1965.218 E(ELEC)=-28723.956 | | E(HARM)=8.106 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=58.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-25212.219 grad(E)=1.383 E(BOND)=705.633 E(ANGL)=171.867 | | E(DIHE)=575.020 E(IMPR)=11.785 E(VDW )=1970.627 E(ELEC)=-28717.057 | | E(HARM)=6.433 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=60.024 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-25223.980 grad(E)=1.061 E(BOND)=704.501 E(ANGL)=170.593 | | E(DIHE)=575.237 E(IMPR)=13.164 E(VDW )=1967.476 E(ELEC)=-28723.410 | | E(HARM)=7.413 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=58.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-25226.284 grad(E)=1.470 E(BOND)=707.028 E(ANGL)=170.978 | | E(DIHE)=575.401 E(IMPR)=14.193 E(VDW )=1965.490 E(ELEC)=-28727.729 | | E(HARM)=8.202 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=58.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-25235.609 grad(E)=1.662 E(BOND)=707.245 E(ANGL)=172.435 | | E(DIHE)=575.847 E(IMPR)=16.921 E(VDW )=1963.290 E(ELEC)=-28740.117 | | E(HARM)=10.508 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=56.183 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-25236.742 grad(E)=1.206 E(BOND)=704.892 E(ANGL)=171.257 | | E(DIHE)=575.725 E(IMPR)=16.197 E(VDW )=1963.754 E(ELEC)=-28737.023 | | E(HARM)=9.862 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=56.679 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-25246.104 grad(E)=0.969 E(BOND)=702.737 E(ANGL)=171.755 | | E(DIHE)=575.635 E(IMPR)=17.632 E(VDW )=1964.020 E(ELEC)=-28747.036 | | E(HARM)=11.235 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=56.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-25247.330 grad(E)=1.313 E(BOND)=703.903 E(ANGL)=172.848 | | E(DIHE)=575.601 E(IMPR)=18.422 E(VDW )=1964.279 E(ELEC)=-28752.213 | | E(HARM)=12.040 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=56.072 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-25255.917 grad(E)=1.270 E(BOND)=702.188 E(ANGL)=174.507 | | E(DIHE)=575.793 E(IMPR)=20.683 E(VDW )=1965.698 E(ELEC)=-28768.492 | | E(HARM)=14.764 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=56.608 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-25256.222 grad(E)=1.058 E(BOND)=701.364 E(ANGL)=173.898 | | E(DIHE)=575.759 E(IMPR)=20.310 E(VDW )=1965.421 E(ELEC)=-28765.938 | | E(HARM)=14.293 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=56.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-25264.102 grad(E)=0.835 E(BOND)=699.780 E(ANGL)=172.378 | | E(DIHE)=575.896 E(IMPR)=21.493 E(VDW )=1965.828 E(ELEC)=-28773.676 | | E(HARM)=15.991 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=56.397 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-25265.241 grad(E)=1.143 E(BOND)=700.880 E(ANGL)=172.283 | | E(DIHE)=575.980 E(IMPR)=22.183 E(VDW )=1966.156 E(ELEC)=-28777.948 | | E(HARM)=17.027 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=56.354 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-25271.615 grad(E)=1.378 E(BOND)=705.613 E(ANGL)=175.818 | | E(DIHE)=576.555 E(IMPR)=24.257 E(VDW )=1964.731 E(ELEC)=-28796.918 | | E(HARM)=20.453 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=55.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-25272.226 grad(E)=1.034 E(BOND)=703.116 E(ANGL)=174.610 | | E(DIHE)=576.416 E(IMPR)=23.765 E(VDW )=1965.007 E(ELEC)=-28792.592 | | E(HARM)=19.617 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=56.048 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-25279.481 grad(E)=0.817 E(BOND)=700.388 E(ANGL)=176.169 | | E(DIHE)=576.793 E(IMPR)=24.912 E(VDW )=1962.780 E(ELEC)=-28800.262 | | E(HARM)=21.922 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=55.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-25280.150 grad(E)=1.060 E(BOND)=700.627 E(ANGL)=177.357 | | E(DIHE)=576.954 E(IMPR)=25.407 E(VDW )=1961.945 E(ELEC)=-28803.398 | | E(HARM)=22.944 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=55.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-25286.528 grad(E)=1.198 E(BOND)=700.636 E(ANGL)=180.286 | | E(DIHE)=577.476 E(IMPR)=26.356 E(VDW )=1958.103 E(ELEC)=-28812.939 | | E(HARM)=26.177 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=55.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-25286.753 grad(E)=1.010 E(BOND)=699.847 E(ANGL)=179.565 | | E(DIHE)=577.390 E(IMPR)=26.196 E(VDW )=1958.665 E(ELEC)=-28811.447 | | E(HARM)=25.633 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=55.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-25292.254 grad(E)=0.979 E(BOND)=699.191 E(ANGL)=181.409 | | E(DIHE)=578.305 E(IMPR)=26.767 E(VDW )=1955.716 E(ELEC)=-28819.150 | | E(HARM)=28.201 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=55.816 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-25292.318 grad(E)=0.881 E(BOND)=698.859 E(ANGL)=181.111 | | E(DIHE)=578.215 E(IMPR)=26.707 E(VDW )=1955.984 E(ELEC)=-28818.406 | | E(HARM)=27.937 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=55.808 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-25297.183 grad(E)=0.709 E(BOND)=696.669 E(ANGL)=183.059 | | E(DIHE)=578.646 E(IMPR)=27.115 E(VDW )=1954.513 E(ELEC)=-28824.057 | | E(HARM)=29.773 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=55.666 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-25297.286 grad(E)=0.809 E(BOND)=696.743 E(ANGL)=183.537 | | E(DIHE)=578.720 E(IMPR)=27.190 E(VDW )=1954.284 E(ELEC)=-28825.005 | | E(HARM)=30.099 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=55.647 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-25300.892 grad(E)=0.913 E(BOND)=697.519 E(ANGL)=186.352 | | E(DIHE)=579.269 E(IMPR)=27.526 E(VDW )=1953.296 E(ELEC)=-28833.805 | | E(HARM)=31.827 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=55.340 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-25300.945 grad(E)=0.814 E(BOND)=697.143 E(ANGL)=185.960 | | E(DIHE)=579.209 E(IMPR)=27.487 E(VDW )=1953.393 E(ELEC)=-28832.863 | | E(HARM)=31.633 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=55.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-25304.891 grad(E)=0.687 E(BOND)=697.027 E(ANGL)=185.714 | | E(DIHE)=579.763 E(IMPR)=27.621 E(VDW )=1953.047 E(ELEC)=-28837.885 | | E(HARM)=33.008 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=54.985 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-25304.922 grad(E)=0.745 E(BOND)=697.219 E(ANGL)=185.777 | | E(DIHE)=579.817 E(IMPR)=27.638 E(VDW )=1953.022 E(ELEC)=-28838.370 | | E(HARM)=33.150 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=54.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-25308.093 grad(E)=0.822 E(BOND)=698.077 E(ANGL)=186.261 | | E(DIHE)=580.248 E(IMPR)=27.740 E(VDW )=1952.866 E(ELEC)=-28843.748 | | E(HARM)=34.349 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=54.527 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-25308.109 grad(E)=0.767 E(BOND)=697.873 E(ANGL)=186.183 | | E(DIHE)=580.219 E(IMPR)=27.731 E(VDW )=1952.872 E(ELEC)=-28843.391 | | E(HARM)=34.264 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=54.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-25311.656 grad(E)=0.614 E(BOND)=697.276 E(ANGL)=187.161 | | E(DIHE)=580.705 E(IMPR)=28.008 E(VDW )=1952.492 E(ELEC)=-28847.984 | | E(HARM)=35.423 E(CDIH)=1.353 E(NCS )=0.000 E(NOE )=53.911 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-25311.697 grad(E)=0.681 E(BOND)=697.444 E(ANGL)=187.362 | | E(DIHE)=580.765 E(IMPR)=28.045 E(VDW )=1952.456 E(ELEC)=-28848.535 | | E(HARM)=35.572 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=53.838 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-25314.764 grad(E)=0.672 E(BOND)=696.150 E(ANGL)=187.015 | | E(DIHE)=581.148 E(IMPR)=28.515 E(VDW )=1951.630 E(ELEC)=-28850.891 | | E(HARM)=36.654 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=53.431 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-25314.798 grad(E)=0.744 E(BOND)=696.210 E(ANGL)=187.044 | | E(DIHE)=581.194 E(IMPR)=28.574 E(VDW )=1951.542 E(ELEC)=-28851.164 | | E(HARM)=36.788 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=53.387 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-25317.786 grad(E)=0.657 E(BOND)=696.304 E(ANGL)=187.500 | | E(DIHE)=581.589 E(IMPR)=29.008 E(VDW )=1950.446 E(ELEC)=-28855.471 | | E(HARM)=37.926 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=53.232 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18309 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-25355.712 grad(E)=0.724 E(BOND)=696.304 E(ANGL)=187.500 | | E(DIHE)=581.589 E(IMPR)=29.008 E(VDW )=1950.446 E(ELEC)=-28855.471 | | E(HARM)=0.000 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=53.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0010 ----------------------- | Etotal =-25352.554 grad(E)=1.980 E(BOND)=698.650 E(ANGL)=191.195 | | E(DIHE)=582.130 E(IMPR)=30.067 E(VDW )=1948.328 E(ELEC)=-28858.616 | | E(HARM)=0.079 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=53.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-25357.628 grad(E)=0.600 E(BOND)=694.852 E(ANGL)=188.459 | | E(DIHE)=581.788 E(IMPR)=29.404 E(VDW )=1949.620 E(ELEC)=-28856.668 | | E(HARM)=0.011 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=53.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-25359.603 grad(E)=0.419 E(BOND)=694.648 E(ANGL)=190.269 | | E(DIHE)=581.915 E(IMPR)=30.002 E(VDW )=1948.947 E(ELEC)=-28860.119 | | E(HARM)=0.042 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=53.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-25360.329 grad(E)=0.576 E(BOND)=695.186 E(ANGL)=192.582 | | E(DIHE)=582.053 E(IMPR)=30.649 E(VDW )=1948.267 E(ELEC)=-28863.768 | | E(HARM)=0.103 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=53.276 | | 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= 0.0008 ----------------------- | Etotal =-25362.851 grad(E)=0.688 E(BOND)=694.744 E(ANGL)=195.860 | | E(DIHE)=582.410 E(IMPR)=32.448 E(VDW )=1946.301 E(ELEC)=-28869.604 | | E(HARM)=0.305 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=53.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-25362.852 grad(E)=0.693 E(BOND)=694.752 E(ANGL)=195.890 | | E(DIHE)=582.412 E(IMPR)=32.462 E(VDW )=1946.287 E(ELEC)=-28869.649 | | E(HARM)=0.307 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=53.105 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-25365.708 grad(E)=0.545 E(BOND)=693.714 E(ANGL)=200.761 | | E(DIHE)=582.946 E(IMPR)=34.585 E(VDW )=1943.494 E(ELEC)=-28876.725 | | E(HARM)=0.678 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=53.086 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-25365.753 grad(E)=0.612 E(BOND)=693.749 E(ANGL)=201.537 | | E(DIHE)=583.022 E(IMPR)=34.893 E(VDW )=1943.119 E(ELEC)=-28877.724 | | E(HARM)=0.746 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=53.086 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-25368.106 grad(E)=0.585 E(BOND)=693.870 E(ANGL)=205.046 | | E(DIHE)=583.274 E(IMPR)=36.649 E(VDW )=1941.354 E(ELEC)=-28883.917 | | E(HARM)=1.233 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=52.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-25368.113 grad(E)=0.616 E(BOND)=693.950 E(ANGL)=205.266 | | E(DIHE)=583.288 E(IMPR)=36.749 E(VDW )=1941.260 E(ELEC)=-28884.262 | | E(HARM)=1.265 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=52.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-25370.257 grad(E)=0.623 E(BOND)=693.883 E(ANGL)=206.867 | | E(DIHE)=583.753 E(IMPR)=38.554 E(VDW )=1940.447 E(ELEC)=-28889.207 | | E(HARM)=1.957 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=52.178 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-25370.277 grad(E)=0.566 E(BOND)=693.768 E(ANGL)=206.686 | | E(DIHE)=583.711 E(IMPR)=38.393 E(VDW )=1940.511 E(ELEC)=-28888.775 | | E(HARM)=1.888 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=52.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-25372.333 grad(E)=0.533 E(BOND)=694.117 E(ANGL)=207.976 | | E(DIHE)=584.017 E(IMPR)=39.684 E(VDW )=1940.434 E(ELEC)=-28894.488 | | E(HARM)=2.546 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=51.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-25372.369 grad(E)=0.606 E(BOND)=694.323 E(ANGL)=208.228 | | E(DIHE)=584.063 E(IMPR)=39.882 E(VDW )=1940.431 E(ELEC)=-28895.349 | | E(HARM)=2.657 E(CDIH)=1.475 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-25374.688 grad(E)=0.549 E(BOND)=694.381 E(ANGL)=209.562 | | E(DIHE)=584.283 E(IMPR)=41.130 E(VDW )=1941.250 E(ELEC)=-28902.116 | | E(HARM)=3.587 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=51.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-25374.714 grad(E)=0.609 E(BOND)=694.533 E(ANGL)=209.774 | | E(DIHE)=584.310 E(IMPR)=41.281 E(VDW )=1941.355 E(ELEC)=-28902.916 | | E(HARM)=3.709 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=51.791 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-25376.959 grad(E)=0.629 E(BOND)=694.708 E(ANGL)=210.118 | | E(DIHE)=584.859 E(IMPR)=42.289 E(VDW )=1942.665 E(ELEC)=-28909.813 | | E(HARM)=4.938 E(CDIH)=1.642 E(NCS )=0.000 E(NOE )=51.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-25376.963 grad(E)=0.603 E(BOND)=694.640 E(ANGL)=210.087 | | E(DIHE)=584.837 E(IMPR)=42.249 E(VDW )=1942.610 E(ELEC)=-28909.538 | | E(HARM)=4.884 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=51.639 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 832755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-25379.373 grad(E)=0.552 E(BOND)=695.232 E(ANGL)=211.013 | | E(DIHE)=585.325 E(IMPR)=42.745 E(VDW )=1943.476 E(ELEC)=-28916.310 | | E(HARM)=6.192 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=51.653 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-25379.399 grad(E)=0.609 E(BOND)=695.440 E(ANGL)=211.169 | | E(DIHE)=585.382 E(IMPR)=42.805 E(VDW )=1943.583 E(ELEC)=-28917.091 | | E(HARM)=6.357 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=51.657 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-25382.307 grad(E)=0.591 E(BOND)=694.588 E(ANGL)=211.576 | | E(DIHE)=585.876 E(IMPR)=43.160 E(VDW )=1943.837 E(ELEC)=-28922.619 | | E(HARM)=8.015 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=51.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-25382.407 grad(E)=0.708 E(BOND)=694.742 E(ANGL)=211.772 | | E(DIHE)=585.988 E(IMPR)=43.246 E(VDW )=1943.913 E(ELEC)=-28923.856 | | E(HARM)=8.424 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=51.893 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-25385.563 grad(E)=0.630 E(BOND)=694.404 E(ANGL)=213.163 | | E(DIHE)=586.931 E(IMPR)=43.533 E(VDW )=1943.265 E(ELEC)=-28931.312 | | E(HARM)=10.849 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=52.100 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-25385.569 grad(E)=0.659 E(BOND)=694.471 E(ANGL)=213.262 | | E(DIHE)=586.977 E(IMPR)=43.549 E(VDW )=1943.240 E(ELEC)=-28931.673 | | E(HARM)=10.977 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=52.112 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-25387.764 grad(E)=0.650 E(BOND)=694.860 E(ANGL)=214.233 | | E(DIHE)=587.657 E(IMPR)=43.790 E(VDW )=1941.749 E(ELEC)=-28936.825 | | E(HARM)=13.413 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=51.947 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-25387.851 grad(E)=0.533 E(BOND)=694.503 E(ANGL)=213.990 | | E(DIHE)=587.544 E(IMPR)=43.745 E(VDW )=1941.981 E(ELEC)=-28935.977 | | E(HARM)=12.989 E(CDIH)=1.404 E(NCS )=0.000 E(NOE )=51.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-25389.588 grad(E)=0.395 E(BOND)=693.762 E(ANGL)=215.074 | | E(DIHE)=588.052 E(IMPR)=43.880 E(VDW )=1940.605 E(ELEC)=-28938.413 | | E(HARM)=14.327 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=51.855 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-25389.635 grad(E)=0.459 E(BOND)=693.805 E(ANGL)=215.349 | | E(DIHE)=588.152 E(IMPR)=43.909 E(VDW )=1940.346 E(ELEC)=-28938.887 | | E(HARM)=14.600 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=51.836 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-25390.740 grad(E)=0.504 E(BOND)=693.530 E(ANGL)=217.417 | | E(DIHE)=588.589 E(IMPR)=44.058 E(VDW )=1938.724 E(ELEC)=-28941.953 | | E(HARM)=15.773 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=51.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-25390.771 grad(E)=0.430 E(BOND)=693.445 E(ANGL)=217.094 | | E(DIHE)=588.527 E(IMPR)=44.036 E(VDW )=1938.946 E(ELEC)=-28941.525 | | E(HARM)=15.604 E(CDIH)=1.230 E(NCS )=0.000 E(NOE )=51.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-25391.929 grad(E)=0.334 E(BOND)=693.243 E(ANGL)=218.418 | | E(DIHE)=588.801 E(IMPR)=44.266 E(VDW )=1937.739 E(ELEC)=-28943.990 | | E(HARM)=16.406 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=51.744 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-25391.961 grad(E)=0.390 E(BOND)=693.311 E(ANGL)=218.723 | | E(DIHE)=588.856 E(IMPR)=44.313 E(VDW )=1937.509 E(ELEC)=-28944.473 | | E(HARM)=16.569 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=51.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-25392.938 grad(E)=0.415 E(BOND)=692.971 E(ANGL)=220.094 | | E(DIHE)=589.206 E(IMPR)=44.525 E(VDW )=1936.525 E(ELEC)=-28946.618 | | E(HARM)=17.275 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=51.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-25392.938 grad(E)=0.415 E(BOND)=692.971 E(ANGL)=220.095 | | E(DIHE)=589.206 E(IMPR)=44.525 E(VDW )=1936.525 E(ELEC)=-28946.620 | | E(HARM)=17.275 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=51.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-25394.045 grad(E)=0.332 E(BOND)=692.694 E(ANGL)=220.503 | | E(DIHE)=589.467 E(IMPR)=44.761 E(VDW )=1935.831 E(ELEC)=-28948.104 | | E(HARM)=17.903 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=51.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-25394.065 grad(E)=0.376 E(BOND)=692.741 E(ANGL)=220.600 | | E(DIHE)=589.508 E(IMPR)=44.800 E(VDW )=1935.729 E(ELEC)=-28948.332 | | E(HARM)=18.005 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=51.596 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-25394.931 grad(E)=0.394 E(BOND)=693.640 E(ANGL)=219.616 | | E(DIHE)=589.751 E(IMPR)=45.128 E(VDW )=1935.171 E(ELEC)=-28949.546 | | E(HARM)=18.547 E(CDIH)=1.261 E(NCS )=0.000 E(NOE )=51.502 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-25394.936 grad(E)=0.368 E(BOND)=693.545 E(ANGL)=219.667 | | E(DIHE)=589.735 E(IMPR)=45.105 E(VDW )=1935.205 E(ELEC)=-28949.466 | | E(HARM)=18.509 E(CDIH)=1.257 E(NCS )=0.000 E(NOE )=51.507 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-25395.588 grad(E)=0.389 E(BOND)=693.792 E(ANGL)=218.150 | | E(DIHE)=589.951 E(IMPR)=45.391 E(VDW )=1934.768 E(ELEC)=-28949.598 | | E(HARM)=18.924 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=51.575 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 6103 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 6103 atoms have been selected out of 6103 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86008 -36.47811 -25.36752 velocity [A/ps] : -0.00518 -0.02875 -0.01684 ang. mom. [amu A/ps] :-111496.51761 -58263.87824 -44695.98408 kin. ener. [Kcal/mol] : 0.41469 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86008 -36.47811 -25.36752 velocity [A/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)=-23609.386 E(kin)=1805.125 temperature=99.228 | | Etotal =-25414.511 grad(E)=0.414 E(BOND)=693.792 E(ANGL)=218.150 | | E(DIHE)=589.951 E(IMPR)=45.391 E(VDW )=1934.768 E(ELEC)=-28949.598 | | E(HARM)=0.000 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=51.575 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 832739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-21436.426 E(kin)=1480.784 temperature=81.399 | | Etotal =-22917.210 grad(E)=16.912 E(BOND)=1351.350 E(ANGL)=684.633 | | E(DIHE)=612.976 E(IMPR)=69.897 E(VDW )=1955.789 E(ELEC)=-28100.269 | | E(HARM)=447.110 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=56.692 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-22342.450 E(kin)=1464.580 temperature=80.508 | | Etotal =-23807.030 grad(E)=13.139 E(BOND)=1055.381 E(ANGL)=527.069 | | E(DIHE)=600.471 E(IMPR)=58.781 E(VDW )=1988.880 E(ELEC)=-28464.286 | | E(HARM)=366.994 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=55.507 | | 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)=695.076 E(kin)=190.640 temperature=10.479 | | Etotal =606.885 grad(E)=2.598 E(BOND)=121.655 E(ANGL)=116.801 | | E(DIHE)=6.402 E(IMPR)=6.822 E(VDW )=38.294 E(ELEC)=303.469 | | E(HARM)=152.031 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=2.682 | | 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 832703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21791.567 E(kin)=1840.341 temperature=101.164 | | Etotal =-23631.907 grad(E)=15.536 E(BOND)=1029.472 E(ANGL)=621.209 | | E(DIHE)=622.110 E(IMPR)=65.324 E(VDW )=2029.261 E(ELEC)=-28467.032 | | E(HARM)=407.835 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=55.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21543.871 E(kin)=1891.734 temperature=103.989 | | Etotal =-23435.605 grad(E)=14.950 E(BOND)=1136.047 E(ANGL)=611.357 | | E(DIHE)=619.635 E(IMPR)=69.804 E(VDW )=1975.872 E(ELEC)=-28339.944 | | E(HARM)=431.009 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=55.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.548 E(kin)=164.690 temperature=9.053 | | Etotal =238.191 grad(E)=1.873 E(BOND)=104.704 E(ANGL)=85.650 | | E(DIHE)=3.936 E(IMPR)=2.322 E(VDW )=31.480 E(ELEC)=143.467 | | E(HARM)=36.514 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=3.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21943.160 E(kin)=1678.157 temperature=92.248 | | Etotal =-23621.318 grad(E)=14.044 E(BOND)=1095.714 E(ANGL)=569.213 | | E(DIHE)=610.053 E(IMPR)=64.293 E(VDW )=1982.376 E(ELEC)=-28402.115 | | E(HARM)=399.001 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=55.718 | | 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 100 steps ----------------------- | E(kin)+E(total)=643.844 E(kin)=278.116 temperature=15.288 | | Etotal =497.003 grad(E)=2.439 E(BOND)=120.450 E(ANGL)=110.749 | | E(DIHE)=10.957 E(IMPR)=7.506 E(VDW )=35.651 E(ELEC)=245.364 | | E(HARM)=115.099 E(CDIH)=1.051 E(NCS )=0.000 E(NOE )=2.895 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 833015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21669.394 E(kin)=1846.797 temperature=101.518 | | Etotal =-23516.191 grad(E)=14.307 E(BOND)=1094.351 E(ANGL)=566.073 | | E(DIHE)=616.331 E(IMPR)=65.685 E(VDW )=2014.792 E(ELEC)=-28363.471 | | E(HARM)=428.773 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=58.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21714.382 E(kin)=1799.569 temperature=98.922 | | Etotal =-23513.951 grad(E)=14.582 E(BOND)=1124.541 E(ANGL)=600.088 | | E(DIHE)=619.712 E(IMPR)=61.866 E(VDW )=2015.978 E(ELEC)=-28419.627 | | E(HARM)=422.054 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=56.993 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.224 E(kin)=116.783 temperature=6.420 | | Etotal =116.014 grad(E)=1.396 E(BOND)=96.157 E(ANGL)=54.785 | | E(DIHE)=1.982 E(IMPR)=2.150 E(VDW )=12.619 E(ELEC)=46.222 | | E(HARM)=12.289 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=1.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21866.901 E(kin)=1718.628 temperature=94.473 | | Etotal =-23585.529 grad(E)=14.223 E(BOND)=1105.323 E(ANGL)=579.505 | | E(DIHE)=613.273 E(IMPR)=63.484 E(VDW )=1993.577 E(ELEC)=-28407.952 | | E(HARM)=406.685 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=56.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=537.337 E(kin)=243.695 temperature=13.396 | | Etotal =414.394 grad(E)=2.163 E(BOND)=113.749 E(ANGL)=96.898 | | E(DIHE)=10.103 E(IMPR)=6.357 E(VDW )=33.931 E(ELEC)=202.277 | | E(HARM)=94.870 E(CDIH)=1.121 E(NCS )=0.000 E(NOE )=2.553 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 832812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21765.666 E(kin)=1799.245 temperature=98.905 | | Etotal =-23564.911 grad(E)=14.620 E(BOND)=1076.093 E(ANGL)=579.814 | | E(DIHE)=610.319 E(IMPR)=63.820 E(VDW )=1987.368 E(ELEC)=-28363.380 | | E(HARM)=413.452 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=62.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21722.399 E(kin)=1836.080 temperature=100.929 | | Etotal =-23558.479 grad(E)=14.573 E(BOND)=1103.735 E(ANGL)=594.104 | | E(DIHE)=612.669 E(IMPR)=68.022 E(VDW )=2011.361 E(ELEC)=-28428.339 | | E(HARM)=417.302 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=57.736 | | 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)=23.504 E(kin)=74.495 temperature=4.095 | | Etotal =70.775 grad(E)=0.655 E(BOND)=65.856 E(ANGL)=26.612 | | E(DIHE)=3.647 E(IMPR)=2.558 E(VDW )=17.459 E(ELEC)=53.261 | | E(HARM)=6.098 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=2.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21830.775 E(kin)=1747.991 temperature=96.087 | | Etotal =-23578.766 grad(E)=14.311 E(BOND)=1104.926 E(ANGL)=583.155 | | E(DIHE)=613.122 E(IMPR)=64.618 E(VDW )=1998.023 E(ELEC)=-28413.049 | | E(HARM)=409.340 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=56.541 | | 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 200 steps ----------------------- | E(kin)+E(total)=469.682 E(kin)=220.260 temperature=12.108 | | Etotal =360.807 grad(E)=1.908 E(BOND)=103.870 E(ANGL)=85.199 | | E(DIHE)=8.942 E(IMPR)=5.984 E(VDW )=31.607 E(ELEC)=177.409 | | E(HARM)=82.345 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=2.759 | | 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] : 14.86379 -36.47584 -25.36793 velocity [A/ps] : 0.00468 -0.00507 0.01333 ang. mom. [amu A/ps] :-125277.50490-138876.56750 163058.87312 kin. ener. [Kcal/mol] : 0.08217 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: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86379 -36.47584 -25.36793 velocity [A/ps] : -0.02239 0.01767 0.02003 ang. mom. [amu A/ps] :-102087.21751 1027.09722 -64531.82814 kin. ener. [Kcal/mol] : 0.44292 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86379 -36.47584 -25.36793 velocity [A/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)=-20291.504 E(kin)=3686.859 temperature=202.667 | | Etotal =-23978.363 grad(E)=14.304 E(BOND)=1076.093 E(ANGL)=579.814 | | E(DIHE)=610.319 E(IMPR)=63.820 E(VDW )=1987.368 E(ELEC)=-28363.380 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=62.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 832239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17676.160 E(kin)=3378.514 temperature=185.717 | | Etotal =-21054.674 grad(E)=23.066 E(BOND)=1843.748 E(ANGL)=1060.227 | | E(DIHE)=627.780 E(IMPR)=91.273 E(VDW )=2011.358 E(ELEC)=-27611.607 | | E(HARM)=852.197 E(CDIH)=8.559 E(NCS )=0.000 E(NOE )=61.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18753.909 E(kin)=3206.418 temperature=176.257 | | Etotal =-21960.327 grad(E)=20.532 E(BOND)=1571.286 E(ANGL)=928.894 | | E(DIHE)=615.195 E(IMPR)=78.071 E(VDW )=2015.736 E(ELEC)=-27952.937 | | E(HARM)=710.498 E(CDIH)=7.378 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=857.567 E(kin)=219.536 temperature=12.068 | | Etotal =738.978 grad(E)=1.686 E(BOND)=136.572 E(ANGL)=115.342 | | E(DIHE)=4.726 E(IMPR)=7.709 E(VDW )=60.723 E(ELEC)=319.796 | | E(HARM)=277.967 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=1.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 832256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17972.301 E(kin)=3696.829 temperature=203.215 | | Etotal =-21669.130 grad(E)=22.200 E(BOND)=1656.766 E(ANGL)=1045.163 | | E(DIHE)=637.183 E(IMPR)=84.519 E(VDW )=2082.634 E(ELEC)=-28004.122 | | E(HARM)=758.978 E(CDIH)=7.027 E(NCS )=0.000 E(NOE )=62.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17745.698 E(kin)=3696.579 temperature=203.201 | | Etotal =-21442.277 grad(E)=22.107 E(BOND)=1710.334 E(ANGL)=1032.892 | | E(DIHE)=634.541 E(IMPR)=89.842 E(VDW )=2059.208 E(ELEC)=-27832.104 | | E(HARM)=793.692 E(CDIH)=7.091 E(NCS )=0.000 E(NOE )=62.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.966 E(kin)=119.065 temperature=6.545 | | Etotal =193.811 grad(E)=0.836 E(BOND)=98.259 E(ANGL)=63.858 | | E(DIHE)=3.507 E(IMPR)=4.738 E(VDW )=22.705 E(ELEC)=118.131 | | E(HARM)=26.923 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=2.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18249.804 E(kin)=3451.498 temperature=189.729 | | Etotal =-21701.302 grad(E)=21.319 E(BOND)=1640.810 E(ANGL)=980.893 | | E(DIHE)=624.868 E(IMPR)=83.957 E(VDW )=2037.472 E(ELEC)=-27892.520 | | E(HARM)=752.095 E(CDIH)=7.235 E(NCS )=0.000 E(NOE )=63.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=794.318 E(kin)=302.077 temperature=16.605 | | Etotal =599.099 grad(E)=1.546 E(BOND)=137.793 E(ANGL)=106.746 | | E(DIHE)=10.530 E(IMPR)=8.694 E(VDW )=50.733 E(ELEC)=248.520 | | E(HARM)=201.806 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=2.661 | | 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 832401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17852.335 E(kin)=3560.338 temperature=195.712 | | Etotal =-21412.673 grad(E)=22.273 E(BOND)=1738.740 E(ANGL)=1037.082 | | E(DIHE)=639.446 E(IMPR)=79.593 E(VDW )=2015.960 E(ELEC)=-27788.921 | | E(HARM)=794.215 E(CDIH)=7.832 E(NCS )=0.000 E(NOE )=63.381 | | 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)=-17928.365 E(kin)=3614.410 temperature=198.684 | | Etotal =-21542.775 grad(E)=21.834 E(BOND)=1692.797 E(ANGL)=1018.515 | | E(DIHE)=640.000 E(IMPR)=78.476 E(VDW )=2037.951 E(ELEC)=-27891.439 | | E(HARM)=809.792 E(CDIH)=7.893 E(NCS )=0.000 E(NOE )=63.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.516 E(kin)=92.734 temperature=5.098 | | Etotal =106.256 grad(E)=0.785 E(BOND)=100.893 E(ANGL)=49.669 | | E(DIHE)=1.360 E(IMPR)=2.659 E(VDW )=19.504 E(ELEC)=77.729 | | E(HARM)=26.465 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=4.556 | | 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)=-18142.658 E(kin)=3505.802 temperature=192.714 | | Etotal =-21648.460 grad(E)=21.491 E(BOND)=1658.139 E(ANGL)=993.434 | | E(DIHE)=629.912 E(IMPR)=82.130 E(VDW )=2037.632 E(ELEC)=-27892.160 | | E(HARM)=771.327 E(CDIH)=7.454 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=666.714 E(kin)=263.815 temperature=14.502 | | Etotal =498.626 grad(E)=1.363 E(BOND)=129.041 E(ANGL)=93.452 | | E(DIHE)=11.199 E(IMPR)=7.709 E(VDW )=42.927 E(ELEC)=207.820 | | E(HARM)=167.701 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=3.426 | | 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 832419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18015.375 E(kin)=3864.178 temperature=212.414 | | Etotal =-21879.553 grad(E)=20.178 E(BOND)=1494.374 E(ANGL)=962.095 | | E(DIHE)=626.639 E(IMPR)=80.908 E(VDW )=2083.015 E(ELEC)=-27961.795 | | E(HARM)=765.561 E(CDIH)=11.876 E(NCS )=0.000 E(NOE )=57.775 | | 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)=-17888.469 E(kin)=3672.416 temperature=201.873 | | Etotal =-21560.885 grad(E)=21.840 E(BOND)=1674.873 E(ANGL)=1017.796 | | E(DIHE)=632.401 E(IMPR)=83.045 E(VDW )=2054.736 E(ELEC)=-27886.288 | | E(HARM)=792.140 E(CDIH)=7.250 E(NCS )=0.000 E(NOE )=63.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.631 E(kin)=86.044 temperature=4.730 | | Etotal =113.448 grad(E)=0.803 E(BOND)=90.584 E(ANGL)=48.011 | | E(DIHE)=4.011 E(IMPR)=1.271 E(VDW )=30.251 E(ELEC)=111.701 | | E(HARM)=8.793 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=3.688 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18079.110 E(kin)=3547.456 temperature=195.004 | | Etotal =-21626.566 grad(E)=21.578 E(BOND)=1662.322 E(ANGL)=999.524 | | E(DIHE)=630.534 E(IMPR)=82.359 E(VDW )=2041.908 E(ELEC)=-27890.692 | | E(HARM)=776.531 E(CDIH)=7.403 E(NCS )=0.000 E(NOE )=63.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=588.423 E(kin)=243.423 temperature=13.381 | | Etotal =437.180 grad(E)=1.256 E(BOND)=120.800 E(ANGL)=85.074 | | E(DIHE)=9.962 E(IMPR)=6.718 E(VDW )=40.813 E(ELEC)=188.461 | | E(HARM)=145.579 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=3.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86327 -36.47644 -25.36475 velocity [A/ps] : -0.00147 -0.01611 -0.00077 ang. mom. [amu A/ps] :-142791.18739 259261.18615-200081.71054 kin. ener. [Kcal/mol] : 0.09565 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: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86327 -36.47644 -25.36475 velocity [A/ps] : -0.02258 0.03128 -0.06734 ang. mom. [amu A/ps] : -99142.39317 95661.44806 19265.28858 kin. ener. [Kcal/mol] : 2.19648 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86327 -36.47644 -25.36475 velocity [A/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)=-17153.664 E(kin)=5491.450 temperature=301.865 | | Etotal =-22645.114 grad(E)=19.706 E(BOND)=1494.374 E(ANGL)=962.095 | | E(DIHE)=626.639 E(IMPR)=80.908 E(VDW )=2083.015 E(ELEC)=-27961.795 | | E(HARM)=0.000 E(CDIH)=11.876 E(NCS )=0.000 E(NOE )=57.775 | | 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 831806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13771.537 E(kin)=5162.088 temperature=283.760 | | Etotal =-18933.625 grad(E)=28.053 E(BOND)=2553.178 E(ANGL)=1468.679 | | E(DIHE)=648.442 E(IMPR)=88.597 E(VDW )=2000.184 E(ELEC)=-27007.573 | | E(HARM)=1238.698 E(CDIH)=16.384 E(NCS )=0.000 E(NOE )=59.785 | | 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)=-15172.965 E(kin)=4898.930 temperature=269.294 | | Etotal =-20071.896 grad(E)=25.344 E(BOND)=2092.827 E(ANGL)=1318.849 | | E(DIHE)=637.838 E(IMPR)=89.235 E(VDW )=2102.693 E(ELEC)=-27437.363 | | E(HARM)=1050.532 E(CDIH)=9.579 E(NCS )=0.000 E(NOE )=63.914 | | 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)=1128.437 E(kin)=281.546 temperature=15.477 | | Etotal =979.774 grad(E)=1.714 E(BOND)=180.914 E(ANGL)=143.835 | | E(DIHE)=4.862 E(IMPR)=5.990 E(VDW )=97.298 E(ELEC)=399.057 | | E(HARM)=427.161 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=3.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 831504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14066.625 E(kin)=5505.527 temperature=302.639 | | Etotal =-19572.152 grad(E)=27.293 E(BOND)=2269.247 E(ANGL)=1485.995 | | E(DIHE)=649.642 E(IMPR)=95.021 E(VDW )=2097.502 E(ELEC)=-27419.468 | | E(HARM)=1175.134 E(CDIH)=8.000 E(NCS )=0.000 E(NOE )=66.774 | | 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)=-13812.479 E(kin)=5516.144 temperature=303.222 | | Etotal =-19328.623 grad(E)=27.072 E(BOND)=2287.074 E(ANGL)=1453.675 | | E(DIHE)=651.503 E(IMPR)=94.732 E(VDW )=2042.294 E(ELEC)=-27135.770 | | E(HARM)=1198.252 E(CDIH)=11.020 E(NCS )=0.000 E(NOE )=68.596 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.755 E(kin)=140.432 temperature=7.720 | | Etotal =218.491 grad(E)=0.883 E(BOND)=133.509 E(ANGL)=79.082 | | E(DIHE)=2.824 E(IMPR)=2.784 E(VDW )=38.699 E(ELEC)=176.585 | | E(HARM)=25.033 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=3.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14492.722 E(kin)=5207.537 temperature=286.258 | | Etotal =-19700.259 grad(E)=26.208 E(BOND)=2189.951 E(ANGL)=1386.262 | | E(DIHE)=644.671 E(IMPR)=91.983 E(VDW )=2072.494 E(ELEC)=-27286.566 | | E(HARM)=1124.392 E(CDIH)=10.299 E(NCS )=0.000 E(NOE )=66.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1053.311 E(kin)=380.438 temperature=20.913 | | Etotal =801.225 grad(E)=1.614 E(BOND)=186.307 E(ANGL)=134.223 | | E(DIHE)=7.905 E(IMPR)=5.420 E(VDW )=79.964 E(ELEC)=343.444 | | E(HARM)=311.451 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=4.513 | | 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 831510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13997.730 E(kin)=5355.095 temperature=294.370 | | Etotal =-19352.825 grad(E)=27.130 E(BOND)=2221.141 E(ANGL)=1461.216 | | E(DIHE)=638.732 E(IMPR)=92.017 E(VDW )=2140.878 E(ELEC)=-27199.837 | | E(HARM)=1217.596 E(CDIH)=10.092 E(NCS )=0.000 E(NOE )=65.340 | | 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)=-14078.306 E(kin)=5440.641 temperature=299.072 | | Etotal =-19518.947 grad(E)=26.744 E(BOND)=2252.219 E(ANGL)=1421.921 | | E(DIHE)=646.040 E(IMPR)=88.887 E(VDW )=2100.644 E(ELEC)=-27301.937 | | E(HARM)=1194.890 E(CDIH)=8.949 E(NCS )=0.000 E(NOE )=69.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.014 E(kin)=101.839 temperature=5.598 | | Etotal =111.448 grad(E)=0.766 E(BOND)=132.351 E(ANGL)=60.269 | | E(DIHE)=4.122 E(IMPR)=2.889 E(VDW )=32.552 E(ELEC)=99.494 | | E(HARM)=17.632 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=4.456 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14354.584 E(kin)=5285.238 temperature=290.530 | | Etotal =-19639.822 grad(E)=26.387 E(BOND)=2210.707 E(ANGL)=1398.148 | | E(DIHE)=645.127 E(IMPR)=90.951 E(VDW )=2081.877 E(ELEC)=-27291.690 | | E(HARM)=1147.891 E(CDIH)=9.849 E(NCS )=0.000 E(NOE )=67.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=882.139 E(kin)=334.695 temperature=18.398 | | Etotal =662.888 grad(E)=1.413 E(BOND)=172.745 E(ANGL)=116.206 | | E(DIHE)=6.910 E(IMPR)=4.949 E(VDW )=69.225 E(ELEC)=286.336 | | E(HARM)=256.663 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=4.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 832134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14127.526 E(kin)=5747.399 temperature=315.935 | | Etotal =-19874.925 grad(E)=25.414 E(BOND)=2033.416 E(ANGL)=1316.516 | | E(DIHE)=636.611 E(IMPR)=90.719 E(VDW )=2080.934 E(ELEC)=-27247.712 | | E(HARM)=1140.859 E(CDIH)=9.993 E(NCS )=0.000 E(NOE )=63.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14011.990 E(kin)=5488.812 temperature=301.720 | | Etotal =-19500.802 grad(E)=26.810 E(BOND)=2238.684 E(ANGL)=1435.841 | | E(DIHE)=637.018 E(IMPR)=90.533 E(VDW )=2128.292 E(ELEC)=-27298.307 | | E(HARM)=1186.996 E(CDIH)=9.391 E(NCS )=0.000 E(NOE )=70.751 | | 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)=51.824 E(kin)=91.553 temperature=5.033 | | Etotal =116.959 grad(E)=0.641 E(BOND)=122.545 E(ANGL)=51.366 | | E(DIHE)=1.181 E(IMPR)=2.172 E(VDW )=27.891 E(ELEC)=97.080 | | E(HARM)=13.530 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=4.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14268.935 E(kin)=5336.132 temperature=293.327 | | Etotal =-19605.067 grad(E)=26.492 E(BOND)=2217.701 E(ANGL)=1407.571 | | E(DIHE)=643.100 E(IMPR)=90.847 E(VDW )=2093.481 E(ELEC)=-27293.344 | | E(HARM)=1157.667 E(CDIH)=9.735 E(NCS )=0.000 E(NOE )=68.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=778.656 E(kin)=306.401 temperature=16.843 | | Etotal =580.180 grad(E)=1.278 E(BOND)=162.116 E(ANGL)=105.137 | | E(DIHE)=6.963 E(IMPR)=4.425 E(VDW )=64.749 E(ELEC)=252.697 | | E(HARM)=223.023 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=5.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86158 -36.47587 -25.36874 velocity [A/ps] : -0.02159 -0.03711 -0.03811 ang. mom. [amu A/ps] : 23794.43030 151001.31457-175116.63468 kin. ener. [Kcal/mol] : 1.20200 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: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86158 -36.47587 -25.36874 velocity [A/ps] : 0.05480 0.04826 0.01879 ang. mom. [amu A/ps] : 185172.27880 95043.58743 -43559.36746 kin. ener. [Kcal/mol] : 2.07317 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86158 -36.47587 -25.36874 velocity [A/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)=-13746.663 E(kin)=7269.121 temperature=399.584 | | Etotal =-21015.784 grad(E)=24.909 E(BOND)=2033.416 E(ANGL)=1316.516 | | E(DIHE)=636.611 E(IMPR)=90.719 E(VDW )=2080.934 E(ELEC)=-27247.712 | | E(HARM)=0.000 E(CDIH)=9.993 E(NCS )=0.000 E(NOE )=63.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 831656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 830755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9850.678 E(kin)=6916.504 temperature=380.200 | | Etotal =-16767.182 grad(E)=32.130 E(BOND)=2874.313 E(ANGL)=1958.443 | | E(DIHE)=656.343 E(IMPR)=119.834 E(VDW )=1914.776 E(ELEC)=-26092.013 | | E(HARM)=1718.605 E(CDIH)=18.366 E(NCS )=0.000 E(NOE )=64.151 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11561.633 E(kin)=6631.093 temperature=364.511 | | Etotal =-18192.727 grad(E)=29.618 E(BOND)=2564.052 E(ANGL)=1708.194 | | E(DIHE)=643.498 E(IMPR)=98.488 E(VDW )=2058.880 E(ELEC)=-26758.794 | | E(HARM)=1410.006 E(CDIH)=12.030 E(NCS )=0.000 E(NOE )=70.919 | | 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)=1298.580 E(kin)=289.456 temperature=15.911 | | Etotal =1176.541 grad(E)=1.645 E(BOND)=186.134 E(ANGL)=165.866 | | E(DIHE)=5.549 E(IMPR)=11.997 E(VDW )=129.133 E(ELEC)=456.987 | | E(HARM)=576.644 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=4.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 830216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 830365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 830729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10121.788 E(kin)=7346.548 temperature=403.840 | | Etotal =-17468.336 grad(E)=31.718 E(BOND)=2733.083 E(ANGL)=1951.077 | | E(DIHE)=654.197 E(IMPR)=107.375 E(VDW )=2123.077 E(ELEC)=-26633.124 | | E(HARM)=1499.679 E(CDIH)=16.131 E(NCS )=0.000 E(NOE )=80.170 | | 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)=-9828.020 E(kin)=7334.132 temperature=403.157 | | Etotal =-17162.153 grad(E)=31.520 E(BOND)=2810.794 E(ANGL)=1880.328 | | E(DIHE)=654.753 E(IMPR)=113.797 E(VDW )=2034.030 E(ELEC)=-26310.155 | | E(HARM)=1563.038 E(CDIH)=13.927 E(NCS )=0.000 E(NOE )=77.335 | | 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)=153.257 E(kin)=152.130 temperature=8.363 | | Etotal =242.276 grad(E)=0.774 E(BOND)=135.226 E(ANGL)=82.056 | | E(DIHE)=2.021 E(IMPR)=3.888 E(VDW )=57.336 E(ELEC)=172.239 | | E(HARM)=60.137 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=5.069 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10694.827 E(kin)=6982.613 temperature=383.834 | | Etotal =-17677.440 grad(E)=30.569 E(BOND)=2687.423 E(ANGL)=1794.261 | | E(DIHE)=649.125 E(IMPR)=106.143 E(VDW )=2046.455 E(ELEC)=-26534.474 | | E(HARM)=1486.522 E(CDIH)=12.978 E(NCS )=0.000 E(NOE )=74.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1267.380 E(kin)=420.749 temperature=23.129 | | Etotal =993.476 grad(E)=1.599 E(BOND)=204.173 E(ANGL)=156.620 | | E(DIHE)=7.007 E(IMPR)=11.752 E(VDW )=100.676 E(ELEC)=411.790 | | E(HARM)=417.039 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=5.919 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 831364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10023.875 E(kin)=7150.193 temperature=393.046 | | Etotal =-17174.068 grad(E)=31.683 E(BOND)=2808.184 E(ANGL)=1899.218 | | E(DIHE)=663.459 E(IMPR)=111.877 E(VDW )=2119.175 E(ELEC)=-26450.890 | | E(HARM)=1594.906 E(CDIH)=12.669 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10125.389 E(kin)=7254.314 temperature=398.770 | | Etotal =-17379.703 grad(E)=31.207 E(BOND)=2775.281 E(ANGL)=1840.365 | | E(DIHE)=661.170 E(IMPR)=107.170 E(VDW )=2083.754 E(ELEC)=-26490.099 | | E(HARM)=1558.858 E(CDIH)=13.775 E(NCS )=0.000 E(NOE )=70.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.698 E(kin)=110.853 temperature=6.094 | | Etotal =129.206 grad(E)=0.720 E(BOND)=104.973 E(ANGL)=63.464 | | E(DIHE)=4.084 E(IMPR)=2.843 E(VDW )=34.665 E(ELEC)=91.620 | | E(HARM)=28.763 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=3.513 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10505.014 E(kin)=7073.180 temperature=388.813 | | Etotal =-17578.194 grad(E)=30.782 E(BOND)=2716.709 E(ANGL)=1809.629 | | E(DIHE)=653.140 E(IMPR)=106.485 E(VDW )=2058.888 E(ELEC)=-26519.683 | | E(HARM)=1510.634 E(CDIH)=13.244 E(NCS )=0.000 E(NOE )=72.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1069.511 E(kin)=372.184 temperature=20.459 | | Etotal =826.595 grad(E)=1.403 E(BOND)=182.152 E(ANGL)=134.789 | | E(DIHE)=8.398 E(IMPR)=9.747 E(VDW )=86.411 E(ELEC)=341.003 | | E(HARM)=342.617 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=5.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 831583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 830798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10268.779 E(kin)=7551.787 temperature=415.122 | | Etotal =-17820.566 grad(E)=29.860 E(BOND)=2549.029 E(ANGL)=1737.476 | | E(DIHE)=656.098 E(IMPR)=104.064 E(VDW )=2122.851 E(ELEC)=-26542.569 | | E(HARM)=1474.233 E(CDIH)=12.112 E(NCS )=0.000 E(NOE )=66.140 | | 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)=-10092.695 E(kin)=7325.969 temperature=402.709 | | Etotal =-17418.664 grad(E)=31.208 E(BOND)=2772.223 E(ANGL)=1856.124 | | E(DIHE)=662.371 E(IMPR)=112.800 E(VDW )=2146.036 E(ELEC)=-26635.589 | | E(HARM)=1583.103 E(CDIH)=14.518 E(NCS )=0.000 E(NOE )=69.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.990 E(kin)=94.071 temperature=5.171 | | Etotal =142.956 grad(E)=0.645 E(BOND)=119.113 E(ANGL)=63.414 | | E(DIHE)=3.142 E(IMPR)=3.229 E(VDW )=20.848 E(ELEC)=116.086 | | E(HARM)=58.156 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=3.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10401.934 E(kin)=7136.377 temperature=392.287 | | Etotal =-17538.312 grad(E)=30.888 E(BOND)=2730.588 E(ANGL)=1821.253 | | E(DIHE)=655.448 E(IMPR)=108.064 E(VDW )=2080.675 E(ELEC)=-26548.659 | | E(HARM)=1528.751 E(CDIH)=13.562 E(NCS )=0.000 E(NOE )=72.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=944.209 E(kin)=343.634 temperature=18.890 | | Etotal =722.721 grad(E)=1.271 E(BOND)=170.321 E(ANGL)=122.625 | | E(DIHE)=8.447 E(IMPR)=9.019 E(VDW )=84.456 E(ELEC)=305.123 | | E(HARM)=299.783 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=5.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86422 -36.47898 -25.36335 velocity [A/ps] : 0.01914 -0.01567 -0.00004 ang. mom. [amu A/ps] : 130859.47968-127947.10255 76238.27232 kin. ener. [Kcal/mol] : 0.22309 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: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2360 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86422 -36.47898 -25.36335 velocity [A/ps] : -0.03456 -0.01386 -0.01890 ang. mom. [amu A/ps] : 136575.43312 92363.93885 -70686.02208 kin. ener. [Kcal/mol] : 0.63584 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86422 -36.47898 -25.36335 velocity [A/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)=-10114.311 E(kin)=9180.488 temperature=504.651 | | Etotal =-19294.799 grad(E)=29.313 E(BOND)=2549.029 E(ANGL)=1737.476 | | E(DIHE)=656.098 E(IMPR)=104.064 E(VDW )=2122.851 E(ELEC)=-26542.569 | | E(HARM)=0.000 E(CDIH)=12.112 E(NCS )=0.000 E(NOE )=66.140 | | 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 830282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 829801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 829915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5844.177 E(kin)=8917.535 temperature=490.197 | | Etotal =-14761.712 grad(E)=35.553 E(BOND)=3497.416 E(ANGL)=2367.225 | | E(DIHE)=685.380 E(IMPR)=120.422 E(VDW )=1844.592 E(ELEC)=-25472.806 | | E(HARM)=2105.426 E(CDIH)=12.338 E(NCS )=0.000 E(NOE )=78.296 | | 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)=-7706.582 E(kin)=8391.446 temperature=461.278 | | Etotal =-16098.029 grad(E)=33.702 E(BOND)=3132.402 E(ANGL)=2173.772 | | E(DIHE)=666.624 E(IMPR)=109.498 E(VDW )=2055.720 E(ELEC)=-26013.625 | | E(HARM)=1687.781 E(CDIH)=13.862 E(NCS )=0.000 E(NOE )=75.938 | | 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)=1468.194 E(kin)=363.264 temperature=19.969 | | Etotal =1330.168 grad(E)=1.637 E(BOND)=214.738 E(ANGL)=182.725 | | E(DIHE)=7.773 E(IMPR)=7.758 E(VDW )=186.705 E(ELEC)=473.922 | | E(HARM)=710.044 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=6.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 829665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 829178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6129.175 E(kin)=9215.195 temperature=506.559 | | Etotal =-15344.370 grad(E)=35.808 E(BOND)=3360.505 E(ANGL)=2439.194 | | E(DIHE)=677.669 E(IMPR)=121.819 E(VDW )=2039.484 E(ELEC)=-25919.461 | | E(HARM)=1837.787 E(CDIH)=14.204 E(NCS )=0.000 E(NOE )=84.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5878.781 E(kin)=9152.954 temperature=503.138 | | Etotal =-15031.735 grad(E)=35.523 E(BOND)=3405.648 E(ANGL)=2367.498 | | E(DIHE)=684.660 E(IMPR)=119.444 E(VDW )=1952.232 E(ELEC)=-25565.862 | | E(HARM)=1913.676 E(CDIH)=14.094 E(NCS )=0.000 E(NOE )=76.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.812 E(kin)=135.632 temperature=7.456 | | Etotal =209.150 grad(E)=0.775 E(BOND)=140.463 E(ANGL)=81.732 | | E(DIHE)=2.972 E(IMPR)=3.220 E(VDW )=70.195 E(ELEC)=197.251 | | E(HARM)=65.064 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=6.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6792.682 E(kin)=8772.200 temperature=482.208 | | Etotal =-15564.882 grad(E)=34.613 E(BOND)=3269.025 E(ANGL)=2270.635 | | E(DIHE)=675.642 E(IMPR)=114.471 E(VDW )=2003.976 E(ELEC)=-25789.744 | | E(HARM)=1800.728 E(CDIH)=13.978 E(NCS )=0.000 E(NOE )=76.406 | | 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 100 steps ----------------------- | E(kin)+E(total)=1385.840 E(kin)=469.203 temperature=25.792 | | Etotal =1091.233 grad(E)=1.571 E(BOND)=227.128 E(ANGL)=171.513 | | E(DIHE)=10.768 E(IMPR)=7.746 E(VDW )=150.235 E(ELEC)=426.472 | | E(HARM)=516.677 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=6.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 829564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 829927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 830299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6106.200 E(kin)=8992.816 temperature=494.335 | | Etotal =-15099.016 grad(E)=35.930 E(BOND)=3410.671 E(ANGL)=2369.148 | | E(DIHE)=678.478 E(IMPR)=120.993 E(VDW )=2173.504 E(ELEC)=-25842.583 | | E(HARM)=1892.867 E(CDIH)=17.669 E(NCS )=0.000 E(NOE )=80.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6170.865 E(kin)=9084.674 temperature=499.385 | | Etotal =-15255.538 grad(E)=35.274 E(BOND)=3354.238 E(ANGL)=2322.906 | | E(DIHE)=678.489 E(IMPR)=116.903 E(VDW )=2099.756 E(ELEC)=-25812.246 | | E(HARM)=1884.354 E(CDIH)=17.806 E(NCS )=0.000 E(NOE )=82.256 | | 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)=46.940 E(kin)=110.801 temperature=6.091 | | Etotal =122.500 grad(E)=0.726 E(BOND)=114.535 E(ANGL)=79.410 | | E(DIHE)=3.978 E(IMPR)=5.196 E(VDW )=45.547 E(ELEC)=95.801 | | E(HARM)=16.971 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=5.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6585.409 E(kin)=8876.358 temperature=487.933 | | Etotal =-15461.767 grad(E)=34.833 E(BOND)=3297.429 E(ANGL)=2288.059 | | E(DIHE)=676.591 E(IMPR)=115.282 E(VDW )=2035.903 E(ELEC)=-25797.245 | | E(HARM)=1828.603 E(CDIH)=15.254 E(NCS )=0.000 E(NOE )=78.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1169.199 E(kin)=415.401 temperature=22.835 | | Etotal =905.609 grad(E)=1.385 E(BOND)=200.942 E(ANGL)=149.400 | | E(DIHE)=9.186 E(IMPR)=7.094 E(VDW )=133.331 E(ELEC)=352.738 | | E(HARM)=423.816 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=7.038 | | 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 830264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 830698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 830654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 830317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6267.522 E(kin)=9436.565 temperature=518.728 | | Etotal =-15704.087 grad(E)=33.491 E(BOND)=3118.627 E(ANGL)=2151.779 | | E(DIHE)=686.781 E(IMPR)=120.056 E(VDW )=2054.106 E(ELEC)=-25709.466 | | E(HARM)=1793.314 E(CDIH)=16.118 E(NCS )=0.000 E(NOE )=64.599 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6158.412 E(kin)=9131.121 temperature=501.938 | | Etotal =-15289.532 grad(E)=35.227 E(BOND)=3344.121 E(ANGL)=2323.089 | | E(DIHE)=682.078 E(IMPR)=115.502 E(VDW )=2102.740 E(ELEC)=-25866.619 | | E(HARM)=1919.896 E(CDIH)=15.335 E(NCS )=0.000 E(NOE )=74.326 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.324 E(kin)=116.979 temperature=6.430 | | Etotal =131.988 grad(E)=0.826 E(BOND)=136.461 E(ANGL)=82.060 | | E(DIHE)=4.779 E(IMPR)=3.669 E(VDW )=35.154 E(ELEC)=88.741 | | E(HARM)=50.529 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=5.327 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6478.660 E(kin)=8940.049 temperature=491.434 | | Etotal =-15418.709 grad(E)=34.932 E(BOND)=3309.102 E(ANGL)=2296.816 | | E(DIHE)=677.963 E(IMPR)=115.337 E(VDW )=2052.612 E(ELEC)=-25814.588 | | E(HARM)=1851.426 E(CDIH)=15.274 E(NCS )=0.000 E(NOE )=77.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1029.496 E(kin)=380.800 temperature=20.933 | | Etotal =790.578 grad(E)=1.280 E(BOND)=188.009 E(ANGL)=136.579 | | E(DIHE)=8.639 E(IMPR)=6.412 E(VDW )=120.330 E(ELEC)=310.144 | | E(HARM)=370.022 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=6.877 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/ps] : -0.00904 0.01781 0.00022 ang. mom. [amu A/ps] :-230028.82199 61098.55294 24568.75563 kin. ener. [Kcal/mol] : 0.14552 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: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6103 SELRPN: 0 atoms have been selected out of 6103 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/ps] : 0.02156 0.01024 -0.03203 ang. mom. [amu A/ps] :-541765.42245 141998.39812 92433.87205 kin. ener. [Kcal/mol] : 0.58188 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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 15181 exclusions, 5043 interactions(1-4) and 10138 GB exclusions NBONDS: found 830239 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)=-7057.778 E(kin)=9066.060 temperature=498.361 | | Etotal =-16123.839 grad(E)=33.016 E(BOND)=3118.627 E(ANGL)=2151.779 | | E(DIHE)=2060.344 E(IMPR)=120.056 E(VDW )=2054.106 E(ELEC)=-25709.466 | | E(HARM)=0.000 E(CDIH)=16.118 E(NCS )=0.000 E(NOE )=64.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 829762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 829205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 827096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5706.774 E(kin)=9045.117 temperature=497.210 | | Etotal =-14751.891 grad(E)=34.362 E(BOND)=3223.437 E(ANGL)=2491.319 | | E(DIHE)=1844.701 E(IMPR)=167.996 E(VDW )=1586.160 E(ELEC)=-24178.153 | | E(HARM)=0.000 E(CDIH)=19.409 E(NCS )=0.000 E(NOE )=93.239 | | 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)=-6381.394 E(kin)=8927.923 temperature=490.768 | | Etotal =-15309.317 grad(E)=33.974 E(BOND)=3236.142 E(ANGL)=2399.901 | | E(DIHE)=1912.213 E(IMPR)=145.681 E(VDW )=1996.485 E(ELEC)=-25099.733 | | E(HARM)=0.000 E(CDIH)=19.228 E(NCS )=0.000 E(NOE )=80.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=423.681 E(kin)=82.086 temperature=4.512 | | Etotal =427.812 grad(E)=0.580 E(BOND)=103.444 E(ANGL)=106.552 | | E(DIHE)=56.496 E(IMPR)=17.472 E(VDW )=196.320 E(ELEC)=500.050 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=9.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 825501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4864.949 E(kin)=9074.263 temperature=498.812 | | Etotal =-13939.212 grad(E)=35.376 E(BOND)=3217.731 E(ANGL)=2615.184 | | E(DIHE)=1893.901 E(IMPR)=165.377 E(VDW )=910.344 E(ELEC)=-22858.317 | | E(HARM)=0.000 E(CDIH)=23.741 E(NCS )=0.000 E(NOE )=92.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5273.789 E(kin)=8996.486 temperature=494.537 | | Etotal =-14270.275 grad(E)=34.946 E(BOND)=3329.351 E(ANGL)=2580.454 | | E(DIHE)=1860.526 E(IMPR)=171.923 E(VDW )=1176.061 E(ELEC)=-23506.680 | | E(HARM)=0.000 E(CDIH)=21.844 E(NCS )=0.000 E(NOE )=96.247 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=257.004 E(kin)=79.462 temperature=4.368 | | Etotal =264.343 grad(E)=0.422 E(BOND)=95.065 E(ANGL)=71.362 | | E(DIHE)=11.858 E(IMPR)=6.803 E(VDW )=213.084 E(ELEC)=398.984 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=10.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5827.591 E(kin)=8962.204 temperature=492.652 | | Etotal =-14789.796 grad(E)=34.460 E(BOND)=3282.747 E(ANGL)=2490.177 | | E(DIHE)=1886.369 E(IMPR)=158.802 E(VDW )=1586.273 E(ELEC)=-24303.206 | | E(HARM)=0.000 E(CDIH)=20.536 E(NCS )=0.000 E(NOE )=88.506 | | 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 100 steps ----------------------- | E(kin)+E(total)=655.344 E(kin)=87.757 temperature=4.824 | | Etotal =629.565 grad(E)=0.702 E(BOND)=109.732 E(ANGL)=127.956 | | E(DIHE)=48.313 E(IMPR)=18.653 E(VDW )=458.527 E(ELEC)=916.010 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=12.769 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 813938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4439.185 E(kin)=9054.194 temperature=497.709 | | Etotal =-13493.379 grad(E)=36.207 E(BOND)=3348.526 E(ANGL)=2763.664 | | E(DIHE)=1888.157 E(IMPR)=179.488 E(VDW )=688.235 E(ELEC)=-22460.498 | | E(HARM)=0.000 E(CDIH)=17.920 E(NCS )=0.000 E(NOE )=81.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4583.759 E(kin)=9046.232 temperature=497.271 | | Etotal =-13629.991 grad(E)=35.560 E(BOND)=3413.397 E(ANGL)=2665.881 | | E(DIHE)=1894.895 E(IMPR)=168.570 E(VDW )=790.131 E(ELEC)=-22669.971 | | E(HARM)=0.000 E(CDIH)=22.648 E(NCS )=0.000 E(NOE )=84.459 | | 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)=112.542 E(kin)=84.191 temperature=4.628 | | Etotal =106.107 grad(E)=0.442 E(BOND)=84.301 E(ANGL)=63.936 | | E(DIHE)=12.562 E(IMPR)=7.515 E(VDW )=97.339 E(ELEC)=153.442 | | E(HARM)=0.000 E(CDIH)=4.793 E(NCS )=0.000 E(NOE )=6.726 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5412.981 E(kin)=8990.214 temperature=494.192 | | Etotal =-14403.194 grad(E)=34.826 E(BOND)=3326.297 E(ANGL)=2548.745 | | E(DIHE)=1889.211 E(IMPR)=162.058 E(VDW )=1320.892 E(ELEC)=-23758.794 | | E(HARM)=0.000 E(CDIH)=21.240 E(NCS )=0.000 E(NOE )=87.157 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=796.457 E(kin)=95.215 temperature=5.234 | | Etotal =752.934 grad(E)=0.814 E(BOND)=119.119 E(ANGL)=138.341 | | E(DIHE)=40.309 E(IMPR)=16.492 E(VDW )=533.082 E(ELEC)=1077.033 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=11.288 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 804710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4304.508 E(kin)=9070.041 temperature=498.580 | | Etotal =-13374.549 grad(E)=35.712 E(BOND)=3387.166 E(ANGL)=2746.317 | | E(DIHE)=1920.460 E(IMPR)=181.501 E(VDW )=666.129 E(ELEC)=-22394.852 | | E(HARM)=0.000 E(CDIH)=24.327 E(NCS )=0.000 E(NOE )=94.404 | | 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)=-4396.413 E(kin)=9078.249 temperature=499.031 | | Etotal =-13474.662 grad(E)=35.730 E(BOND)=3409.257 E(ANGL)=2727.798 | | E(DIHE)=1897.855 E(IMPR)=183.339 E(VDW )=632.191 E(ELEC)=-22436.087 | | E(HARM)=0.000 E(CDIH)=21.241 E(NCS )=0.000 E(NOE )=89.744 | | 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)=39.011 E(kin)=53.198 temperature=2.924 | | Etotal =69.973 grad(E)=0.320 E(BOND)=78.258 E(ANGL)=54.025 | | E(DIHE)=12.286 E(IMPR)=10.173 E(VDW )=28.039 E(ELEC)=63.269 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=6.974 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5158.839 E(kin)=9012.222 temperature=495.402 | | Etotal =-14171.061 grad(E)=35.052 E(BOND)=3347.037 E(ANGL)=2593.509 | | E(DIHE)=1891.372 E(IMPR)=167.378 E(VDW )=1148.717 E(ELEC)=-23428.118 | | E(HARM)=0.000 E(CDIH)=21.240 E(NCS )=0.000 E(NOE )=87.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=818.475 E(kin)=94.658 temperature=5.203 | | Etotal =766.853 grad(E)=0.822 E(BOND)=116.033 E(ANGL)=145.240 | | E(DIHE)=35.642 E(IMPR)=17.742 E(VDW )=549.784 E(ELEC)=1095.008 | | E(HARM)=0.000 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=10.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-4153.397 E(kin)=9113.780 temperature=500.984 | | Etotal =-13267.177 grad(E)=35.771 E(BOND)=3477.723 E(ANGL)=2738.220 | | E(DIHE)=1903.385 E(IMPR)=184.962 E(VDW )=702.177 E(ELEC)=-22380.214 | | E(HARM)=0.000 E(CDIH)=22.202 E(NCS )=0.000 E(NOE )=84.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4222.037 E(kin)=9078.389 temperature=499.039 | | Etotal =-13300.426 grad(E)=35.851 E(BOND)=3446.089 E(ANGL)=2753.204 | | E(DIHE)=1900.427 E(IMPR)=182.567 E(VDW )=676.282 E(ELEC)=-22362.424 | | E(HARM)=0.000 E(CDIH)=17.828 E(NCS )=0.000 E(NOE )=85.602 | | 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)=44.700 E(kin)=56.364 temperature=3.098 | | Etotal =65.788 grad(E)=0.244 E(BOND)=74.402 E(ANGL)=59.380 | | E(DIHE)=12.031 E(IMPR)=8.342 E(VDW )=41.790 E(ELEC)=70.544 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=6.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4971.478 E(kin)=9025.456 temperature=496.129 | | Etotal =-13996.934 grad(E)=35.212 E(BOND)=3366.847 E(ANGL)=2625.448 | | E(DIHE)=1893.183 E(IMPR)=170.416 E(VDW )=1054.230 E(ELEC)=-23214.979 | | E(HARM)=0.000 E(CDIH)=20.558 E(NCS )=0.000 E(NOE )=87.364 | | 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 250 steps ----------------------- | E(kin)+E(total)=822.640 E(kin)=92.217 temperature=5.069 | | Etotal =769.803 grad(E)=0.809 E(BOND)=115.965 E(ANGL)=147.178 | | E(DIHE)=32.532 E(IMPR)=17.397 E(VDW )=527.134 E(ELEC)=1068.616 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=9.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-4182.821 E(kin)=9087.386 temperature=499.534 | | Etotal =-13270.207 grad(E)=35.992 E(BOND)=3496.605 E(ANGL)=2725.770 | | E(DIHE)=1904.373 E(IMPR)=192.446 E(VDW )=772.994 E(ELEC)=-22455.526 | | E(HARM)=0.000 E(CDIH)=17.970 E(NCS )=0.000 E(NOE )=75.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4195.414 E(kin)=9099.063 temperature=500.176 | | Etotal =-13294.478 grad(E)=35.905 E(BOND)=3442.573 E(ANGL)=2739.546 | | E(DIHE)=1912.386 E(IMPR)=190.624 E(VDW )=724.929 E(ELEC)=-22413.966 | | E(HARM)=0.000 E(CDIH)=20.893 E(NCS )=0.000 E(NOE )=88.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.715 E(kin)=57.588 temperature=3.166 | | Etotal =64.343 grad(E)=0.207 E(BOND)=88.537 E(ANGL)=46.435 | | E(DIHE)=15.157 E(IMPR)=5.824 E(VDW )=56.771 E(ELEC)=77.382 | | E(HARM)=0.000 E(CDIH)=5.614 E(NCS )=0.000 E(NOE )=6.991 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-4842.134 E(kin)=9037.724 temperature=496.804 | | Etotal =-13879.858 grad(E)=35.328 E(BOND)=3379.468 E(ANGL)=2644.464 | | E(DIHE)=1896.383 E(IMPR)=173.784 E(VDW )=999.346 E(ELEC)=-23081.477 | | E(HARM)=0.000 E(CDIH)=20.614 E(NCS )=0.000 E(NOE )=87.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=804.897 E(kin)=91.607 temperature=5.036 | | Etotal =750.370 grad(E)=0.787 E(BOND)=115.366 E(ANGL)=142.192 | | E(DIHE)=31.168 E(IMPR)=17.736 E(VDW )=497.149 E(ELEC)=1020.652 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=9.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-4167.775 E(kin)=9046.552 temperature=497.289 | | Etotal =-13214.328 grad(E)=36.022 E(BOND)=3481.674 E(ANGL)=2688.180 | | E(DIHE)=1906.778 E(IMPR)=180.454 E(VDW )=735.891 E(ELEC)=-22305.521 | | E(HARM)=0.000 E(CDIH)=19.898 E(NCS )=0.000 E(NOE )=78.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4158.905 E(kin)=9092.071 temperature=499.791 | | Etotal =-13250.976 grad(E)=35.913 E(BOND)=3443.077 E(ANGL)=2728.587 | | E(DIHE)=1912.210 E(IMPR)=185.588 E(VDW )=775.449 E(ELEC)=-22401.129 | | E(HARM)=0.000 E(CDIH)=21.380 E(NCS )=0.000 E(NOE )=83.863 | | 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)=20.782 E(kin)=48.670 temperature=2.675 | | Etotal =48.391 grad(E)=0.169 E(BOND)=92.731 E(ANGL)=56.479 | | E(DIHE)=4.880 E(IMPR)=3.331 E(VDW )=39.226 E(ELEC)=68.232 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=7.629 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-4744.530 E(kin)=9045.488 temperature=497.230 | | Etotal =-13790.018 grad(E)=35.411 E(BOND)=3388.555 E(ANGL)=2656.482 | | E(DIHE)=1898.644 E(IMPR)=175.470 E(VDW )=967.361 E(ELEC)=-22984.284 | | E(HARM)=0.000 E(CDIH)=20.723 E(NCS )=0.000 E(NOE )=87.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=782.643 E(kin)=88.843 temperature=4.884 | | Etotal =728.959 grad(E)=0.759 E(BOND)=114.595 E(ANGL)=136.574 | | E(DIHE)=29.441 E(IMPR)=16.979 E(VDW )=467.126 E(ELEC)=974.810 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=9.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-4115.754 E(kin)=9038.635 temperature=496.854 | | Etotal =-13154.389 grad(E)=36.008 E(BOND)=3440.221 E(ANGL)=2803.910 | | E(DIHE)=1873.837 E(IMPR)=165.783 E(VDW )=721.169 E(ELEC)=-22256.371 | | E(HARM)=0.000 E(CDIH)=19.530 E(NCS )=0.000 E(NOE )=77.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4094.072 E(kin)=9091.201 temperature=499.743 | | Etotal =-13185.274 grad(E)=35.948 E(BOND)=3435.498 E(ANGL)=2701.744 | | E(DIHE)=1904.944 E(IMPR)=179.889 E(VDW )=738.052 E(ELEC)=-22259.301 | | E(HARM)=0.000 E(CDIH)=19.143 E(NCS )=0.000 E(NOE )=94.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.799 E(kin)=52.224 temperature=2.871 | | Etotal =54.651 grad(E)=0.265 E(BOND)=83.996 E(ANGL)=47.529 | | E(DIHE)=11.884 E(IMPR)=6.774 E(VDW )=23.998 E(ELEC)=67.022 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=9.131 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-4663.223 E(kin)=9051.202 temperature=497.545 | | Etotal =-13714.425 grad(E)=35.478 E(BOND)=3394.423 E(ANGL)=2662.139 | | E(DIHE)=1899.432 E(IMPR)=176.023 E(VDW )=938.698 E(ELEC)=-22893.661 | | E(HARM)=0.000 E(CDIH)=20.526 E(NCS )=0.000 E(NOE )=87.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=763.119 E(kin)=86.464 temperature=4.753 | | Etotal =710.867 grad(E)=0.738 E(BOND)=112.309 E(ANGL)=129.720 | | E(DIHE)=27.936 E(IMPR)=16.128 E(VDW )=443.570 E(ELEC)=943.145 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=9.625 | | 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 775253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-4050.289 E(kin)=8996.599 temperature=494.543 | | Etotal =-13046.888 grad(E)=36.220 E(BOND)=3467.750 E(ANGL)=2828.057 | | E(DIHE)=1886.580 E(IMPR)=202.011 E(VDW )=723.369 E(ELEC)=-22264.223 | | E(HARM)=0.000 E(CDIH)=10.513 E(NCS )=0.000 E(NOE )=99.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4060.874 E(kin)=9086.795 temperature=499.501 | | Etotal =-13147.669 grad(E)=35.934 E(BOND)=3433.508 E(ANGL)=2752.817 | | E(DIHE)=1864.921 E(IMPR)=188.258 E(VDW )=694.739 E(ELEC)=-22194.386 | | E(HARM)=0.000 E(CDIH)=19.262 E(NCS )=0.000 E(NOE )=93.214 | | 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)=21.213 E(kin)=54.043 temperature=2.971 | | Etotal =53.011 grad(E)=0.267 E(BOND)=75.728 E(ANGL)=51.408 | | E(DIHE)=9.969 E(IMPR)=6.436 E(VDW )=16.462 E(ELEC)=55.657 | | E(HARM)=0.000 E(CDIH)=6.494 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4596.295 E(kin)=9055.157 temperature=497.762 | | Etotal =-13651.452 grad(E)=35.529 E(BOND)=3398.766 E(ANGL)=2672.215 | | E(DIHE)=1895.597 E(IMPR)=177.382 E(VDW )=911.591 E(ELEC)=-22815.964 | | E(HARM)=0.000 E(CDIH)=20.385 E(NCS )=0.000 E(NOE )=88.576 | | 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 450 steps ----------------------- | E(kin)+E(total)=743.995 E(kin)=84.231 temperature=4.630 | | Etotal =693.701 grad(E)=0.716 E(BOND)=109.544 E(ANGL)=126.741 | | E(DIHE)=28.677 E(IMPR)=15.831 E(VDW )=425.207 E(ELEC)=916.147 | | E(HARM)=0.000 E(CDIH)=5.109 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 773121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-4035.735 E(kin)=9066.069 temperature=498.362 | | Etotal =-13101.805 grad(E)=35.776 E(BOND)=3502.783 E(ANGL)=2712.137 | | E(DIHE)=1866.346 E(IMPR)=170.977 E(VDW )=782.173 E(ELEC)=-22233.636 | | E(HARM)=0.000 E(CDIH)=18.188 E(NCS )=0.000 E(NOE )=79.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4030.091 E(kin)=9095.083 temperature=499.957 | | Etotal =-13125.174 grad(E)=35.930 E(BOND)=3435.436 E(ANGL)=2711.417 | | E(DIHE)=1869.329 E(IMPR)=184.662 E(VDW )=774.322 E(ELEC)=-22208.495 | | E(HARM)=0.000 E(CDIH)=19.095 E(NCS )=0.000 E(NOE )=89.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.942 E(kin)=53.206 temperature=2.925 | | Etotal =54.462 grad(E)=0.302 E(BOND)=71.365 E(ANGL)=46.052 | | E(DIHE)=7.791 E(IMPR)=8.952 E(VDW )=17.109 E(ELEC)=54.845 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=7.602 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4539.675 E(kin)=9059.149 temperature=497.981 | | Etotal =-13598.824 grad(E)=35.569 E(BOND)=3402.433 E(ANGL)=2676.135 | | E(DIHE)=1892.970 E(IMPR)=178.110 E(VDW )=897.864 E(ELEC)=-22755.217 | | E(HARM)=0.000 E(CDIH)=20.256 E(NCS )=0.000 E(NOE )=88.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=725.985 E(kin)=82.535 temperature=4.537 | | Etotal =676.995 grad(E)=0.697 E(BOND)=106.913 E(ANGL)=121.686 | | E(DIHE)=28.431 E(IMPR)=15.438 E(VDW )=405.519 E(ELEC)=888.203 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=9.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3933.706 E(kin)=9049.692 temperature=497.462 | | Etotal =-12983.399 grad(E)=36.081 E(BOND)=3529.270 E(ANGL)=2738.145 | | E(DIHE)=1862.709 E(IMPR)=185.464 E(VDW )=799.931 E(ELEC)=-22198.169 | | E(HARM)=0.000 E(CDIH)=13.436 E(NCS )=0.000 E(NOE )=85.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3949.125 E(kin)=9083.180 temperature=499.302 | | Etotal =-13032.305 grad(E)=36.002 E(BOND)=3444.606 E(ANGL)=2721.142 | | E(DIHE)=1871.989 E(IMPR)=192.831 E(VDW )=725.194 E(ELEC)=-22102.960 | | E(HARM)=0.000 E(CDIH)=20.568 E(NCS )=0.000 E(NOE )=94.325 | | 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)=30.732 E(kin)=51.198 temperature=2.814 | | Etotal =49.163 grad(E)=0.209 E(BOND)=65.958 E(ANGL)=40.294 | | E(DIHE)=7.972 E(IMPR)=10.837 E(VDW )=29.815 E(ELEC)=47.642 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=8.577 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-4485.988 E(kin)=9061.334 temperature=498.102 | | Etotal =-13547.322 grad(E)=35.608 E(BOND)=3406.267 E(ANGL)=2680.227 | | E(DIHE)=1891.063 E(IMPR)=179.448 E(VDW )=882.167 E(ELEC)=-22695.921 | | E(HARM)=0.000 E(CDIH)=20.284 E(NCS )=0.000 E(NOE )=89.143 | | 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 550 steps ----------------------- | E(kin)+E(total)=712.775 E(kin)=80.491 temperature=4.425 | | Etotal =665.883 grad(E)=0.679 E(BOND)=104.564 E(ANGL)=117.372 | | E(DIHE)=27.874 E(IMPR)=15.660 E(VDW )=389.924 E(ELEC)=867.498 | | E(HARM)=0.000 E(CDIH)=5.042 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 | ------------------------------------------------------------------------------- NBONDS: found 769398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3979.213 E(kin)=9085.426 temperature=499.426 | | Etotal =-13064.640 grad(E)=35.967 E(BOND)=3448.055 E(ANGL)=2703.261 | | E(DIHE)=1868.249 E(IMPR)=180.533 E(VDW )=749.072 E(ELEC)=-22120.986 | | E(HARM)=0.000 E(CDIH)=24.472 E(NCS )=0.000 E(NOE )=82.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3952.032 E(kin)=9101.861 temperature=500.329 | | Etotal =-13053.893 grad(E)=36.032 E(BOND)=3440.291 E(ANGL)=2724.573 | | E(DIHE)=1856.958 E(IMPR)=185.084 E(VDW )=782.653 E(ELEC)=-22157.048 | | E(HARM)=0.000 E(CDIH)=18.174 E(NCS )=0.000 E(NOE )=95.423 | | 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)=25.039 E(kin)=45.809 temperature=2.518 | | Etotal =50.843 grad(E)=0.258 E(BOND)=61.164 E(ANGL)=36.954 | | E(DIHE)=10.537 E(IMPR)=8.816 E(VDW )=46.176 E(ELEC)=61.053 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=6.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4441.492 E(kin)=9064.711 temperature=498.287 | | Etotal =-13506.203 grad(E)=35.644 E(BOND)=3409.102 E(ANGL)=2683.922 | | E(DIHE)=1888.221 E(IMPR)=179.918 E(VDW )=873.874 E(ELEC)=-22651.015 | | E(HARM)=0.000 E(CDIH)=20.109 E(NCS )=0.000 E(NOE )=89.666 | | 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 600 steps ----------------------- | E(kin)+E(total)=698.243 E(kin)=78.989 temperature=4.342 | | Etotal =652.123 grad(E)=0.664 E(BOND)=102.092 E(ANGL)=113.544 | | E(DIHE)=28.466 E(IMPR)=15.288 E(VDW )=374.573 E(ELEC)=843.998 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=9.540 | | 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 767961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3936.599 E(kin)=9020.957 temperature=495.882 | | Etotal =-12957.556 grad(E)=36.221 E(BOND)=3481.591 E(ANGL)=2762.999 | | E(DIHE)=1859.521 E(IMPR)=182.867 E(VDW )=770.663 E(ELEC)=-22129.049 | | E(HARM)=0.000 E(CDIH)=27.623 E(NCS )=0.000 E(NOE )=86.230 | | 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)=-3930.070 E(kin)=9090.074 temperature=499.681 | | Etotal =-13020.144 grad(E)=36.028 E(BOND)=3421.692 E(ANGL)=2709.267 | | E(DIHE)=1863.813 E(IMPR)=180.222 E(VDW )=756.623 E(ELEC)=-22064.363 | | E(HARM)=0.000 E(CDIH)=17.651 E(NCS )=0.000 E(NOE )=94.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.764 E(kin)=53.906 temperature=2.963 | | Etotal =65.625 grad(E)=0.184 E(BOND)=50.849 E(ANGL)=47.257 | | E(DIHE)=7.711 E(IMPR)=6.554 E(VDW )=12.992 E(ELEC)=47.167 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=5.826 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-4402.152 E(kin)=9066.662 temperature=498.394 | | Etotal =-13468.814 grad(E)=35.673 E(BOND)=3410.070 E(ANGL)=2685.872 | | E(DIHE)=1886.343 E(IMPR)=179.941 E(VDW )=864.855 E(ELEC)=-22605.888 | | E(HARM)=0.000 E(CDIH)=19.919 E(NCS )=0.000 E(NOE )=90.073 | | 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 650 steps ----------------------- | E(kin)+E(total)=684.675 E(kin)=77.643 temperature=4.268 | | Etotal =640.046 grad(E)=0.648 E(BOND)=99.152 E(ANGL)=110.082 | | E(DIHE)=28.194 E(IMPR)=14.800 E(VDW )=361.250 E(ELEC)=825.922 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=9.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3940.804 E(kin)=9106.816 temperature=500.602 | | Etotal =-13047.620 grad(E)=36.089 E(BOND)=3453.726 E(ANGL)=2717.017 | | E(DIHE)=1871.130 E(IMPR)=178.474 E(VDW )=766.813 E(ELEC)=-22137.702 | | E(HARM)=0.000 E(CDIH)=20.682 E(NCS )=0.000 E(NOE )=82.239 | | 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)=-3956.773 E(kin)=9099.897 temperature=500.221 | | Etotal =-13056.670 grad(E)=35.963 E(BOND)=3432.469 E(ANGL)=2732.465 | | E(DIHE)=1871.253 E(IMPR)=178.876 E(VDW )=733.525 E(ELEC)=-22118.258 | | E(HARM)=0.000 E(CDIH)=19.496 E(NCS )=0.000 E(NOE )=93.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.051 E(kin)=53.672 temperature=2.950 | | Etotal =55.205 grad(E)=0.233 E(BOND)=63.630 E(ANGL)=30.378 | | E(DIHE)=7.422 E(IMPR)=4.149 E(VDW )=40.933 E(ELEC)=50.796 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=9.692 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-4370.339 E(kin)=9069.036 temperature=498.525 | | Etotal =-13439.375 grad(E)=35.694 E(BOND)=3411.670 E(ANGL)=2689.200 | | E(DIHE)=1885.266 E(IMPR)=179.865 E(VDW )=855.474 E(ELEC)=-22571.057 | | E(HARM)=0.000 E(CDIH)=19.889 E(NCS )=0.000 E(NOE )=90.318 | | 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 700 steps ----------------------- | E(kin)+E(total)=669.699 E(kin)=76.661 temperature=4.214 | | Etotal =626.004 grad(E)=0.632 E(BOND)=97.218 E(ANGL)=107.062 | | E(DIHE)=27.516 E(IMPR)=14.308 E(VDW )=349.920 E(ELEC)=805.840 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=9.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3974.568 E(kin)=9087.832 temperature=499.558 | | Etotal =-13062.400 grad(E)=35.793 E(BOND)=3438.705 E(ANGL)=2651.310 | | E(DIHE)=1875.573 E(IMPR)=199.673 E(VDW )=707.608 E(ELEC)=-22055.958 | | E(HARM)=0.000 E(CDIH)=27.148 E(NCS )=0.000 E(NOE )=93.541 | | 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)=-4001.700 E(kin)=9097.667 temperature=500.099 | | Etotal =-13099.366 grad(E)=35.899 E(BOND)=3425.123 E(ANGL)=2721.389 | | E(DIHE)=1857.523 E(IMPR)=187.016 E(VDW )=728.857 E(ELEC)=-22134.802 | | E(HARM)=0.000 E(CDIH)=20.787 E(NCS )=0.000 E(NOE )=94.741 | | 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)=38.503 E(kin)=51.592 temperature=2.836 | | Etotal =60.857 grad(E)=0.234 E(BOND)=60.293 E(ANGL)=36.641 | | E(DIHE)=16.602 E(IMPR)=5.377 E(VDW )=29.352 E(ELEC)=48.595 | | E(HARM)=0.000 E(CDIH)=5.857 E(NCS )=0.000 E(NOE )=6.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-4345.763 E(kin)=9070.945 temperature=498.630 | | Etotal =-13416.708 grad(E)=35.708 E(BOND)=3412.567 E(ANGL)=2691.346 | | E(DIHE)=1883.416 E(IMPR)=180.342 E(VDW )=847.033 E(ELEC)=-22541.974 | | E(HARM)=0.000 E(CDIH)=19.949 E(NCS )=0.000 E(NOE )=90.613 | | 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 750 steps ----------------------- | E(kin)+E(total)=653.568 E(kin)=75.588 temperature=4.155 | | Etotal =610.898 grad(E)=0.616 E(BOND)=95.262 E(ANGL)=104.174 | | E(DIHE)=27.802 E(IMPR)=14.006 E(VDW )=339.611 E(ELEC)=786.184 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=9.379 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 766819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3877.029 E(kin)=9072.127 temperature=498.695 | | Etotal =-12949.156 grad(E)=36.120 E(BOND)=3449.666 E(ANGL)=2663.773 | | E(DIHE)=1858.851 E(IMPR)=183.022 E(VDW )=754.116 E(ELEC)=-21965.434 | | E(HARM)=0.000 E(CDIH)=17.126 E(NCS )=0.000 E(NOE )=89.725 | | 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)=-3918.331 E(kin)=9084.837 temperature=499.394 | | Etotal =-13003.168 grad(E)=35.992 E(BOND)=3433.540 E(ANGL)=2743.560 | | E(DIHE)=1862.496 E(IMPR)=192.505 E(VDW )=723.803 E(ELEC)=-22073.311 | | E(HARM)=0.000 E(CDIH)=25.795 E(NCS )=0.000 E(NOE )=88.444 | | 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)=26.080 E(kin)=36.563 temperature=2.010 | | Etotal =41.430 grad(E)=0.152 E(BOND)=45.608 E(ANGL)=37.927 | | E(DIHE)=6.855 E(IMPR)=7.505 E(VDW )=14.324 E(ELEC)=54.216 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=5.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-4319.049 E(kin)=9071.813 temperature=498.678 | | Etotal =-13390.862 grad(E)=35.725 E(BOND)=3413.878 E(ANGL)=2694.609 | | E(DIHE)=1882.109 E(IMPR)=181.102 E(VDW )=839.331 E(ELEC)=-22512.682 | | E(HARM)=0.000 E(CDIH)=20.314 E(NCS )=0.000 E(NOE )=90.477 | | 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 800 steps ----------------------- | E(kin)+E(total)=641.250 E(kin)=73.833 temperature=4.059 | | Etotal =599.999 grad(E)=0.602 E(BOND)=93.078 E(ANGL)=102.096 | | E(DIHE)=27.445 E(IMPR)=14.003 E(VDW )=330.197 E(ELEC)=769.746 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=9.197 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3764.552 E(kin)=9177.940 temperature=504.511 | | Etotal =-12942.493 grad(E)=35.919 E(BOND)=3413.374 E(ANGL)=2722.428 | | E(DIHE)=1825.121 E(IMPR)=181.673 E(VDW )=683.992 E(ELEC)=-21896.950 | | E(HARM)=0.000 E(CDIH)=22.873 E(NCS )=0.000 E(NOE )=104.997 | | 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)=-3797.533 E(kin)=9083.482 temperature=499.319 | | Etotal =-12881.015 grad(E)=36.079 E(BOND)=3443.395 E(ANGL)=2702.553 | | E(DIHE)=1856.709 E(IMPR)=183.823 E(VDW )=726.339 E(ELEC)=-21911.441 | | E(HARM)=0.000 E(CDIH)=23.620 E(NCS )=0.000 E(NOE )=93.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.840 E(kin)=50.081 temperature=2.753 | | Etotal =64.584 grad(E)=0.202 E(BOND)=62.925 E(ANGL)=40.832 | | E(DIHE)=9.452 E(IMPR)=4.676 E(VDW )=30.967 E(ELEC)=61.902 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=9.436 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-4288.371 E(kin)=9072.499 temperature=498.715 | | Etotal =-13360.871 grad(E)=35.746 E(BOND)=3415.614 E(ANGL)=2695.076 | | E(DIHE)=1880.614 E(IMPR)=181.262 E(VDW )=832.684 E(ELEC)=-22477.315 | | E(HARM)=0.000 E(CDIH)=20.509 E(NCS )=0.000 E(NOE )=90.684 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=634.216 E(kin)=72.703 temperature=3.996 | | Etotal =594.525 grad(E)=0.592 E(BOND)=91.842 E(ANGL)=99.559 | | E(DIHE)=27.384 E(IMPR)=13.648 E(VDW )=321.527 E(ELEC)=760.193 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=9.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3838.809 E(kin)=9156.298 temperature=503.322 | | Etotal =-12995.107 grad(E)=35.929 E(BOND)=3378.416 E(ANGL)=2746.107 | | E(DIHE)=1857.599 E(IMPR)=185.462 E(VDW )=730.638 E(ELEC)=-21996.132 | | E(HARM)=0.000 E(CDIH)=20.736 E(NCS )=0.000 E(NOE )=82.066 | | 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)=-3869.776 E(kin)=9106.656 temperature=500.593 | | Etotal =-12976.432 grad(E)=35.934 E(BOND)=3417.615 E(ANGL)=2719.808 | | E(DIHE)=1839.523 E(IMPR)=187.580 E(VDW )=734.805 E(ELEC)=-21988.368 | | E(HARM)=0.000 E(CDIH)=23.964 E(NCS )=0.000 E(NOE )=88.642 | | 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)=60.932 E(kin)=77.196 temperature=4.243 | | Etotal =84.079 grad(E)=0.201 E(BOND)=60.413 E(ANGL)=58.455 | | E(DIHE)=14.741 E(IMPR)=5.799 E(VDW )=16.264 E(ELEC)=54.641 | | E(HARM)=0.000 E(CDIH)=6.121 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-4265.116 E(kin)=9074.397 temperature=498.820 | | Etotal =-13339.513 grad(E)=35.757 E(BOND)=3415.725 E(ANGL)=2696.450 | | E(DIHE)=1878.332 E(IMPR)=181.613 E(VDW )=827.247 E(ELEC)=-22450.151 | | E(HARM)=0.000 E(CDIH)=20.701 E(NCS )=0.000 E(NOE )=90.570 | | 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 900 steps ----------------------- | E(kin)+E(total)=623.926 E(kin)=73.378 temperature=4.034 | | Etotal =584.782 grad(E)=0.579 E(BOND)=90.385 E(ANGL)=97.894 | | E(DIHE)=28.441 E(IMPR)=13.412 E(VDW )=313.295 E(ELEC)=747.327 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=9.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3846.665 E(kin)=9109.398 temperature=500.744 | | Etotal =-12956.063 grad(E)=35.878 E(BOND)=3340.130 E(ANGL)=2794.400 | | E(DIHE)=1862.087 E(IMPR)=182.906 E(VDW )=791.179 E(ELEC)=-22033.965 | | E(HARM)=0.000 E(CDIH)=16.426 E(NCS )=0.000 E(NOE )=90.773 | | 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)=-3889.660 E(kin)=9094.339 temperature=499.916 | | Etotal =-12983.999 grad(E)=35.832 E(BOND)=3413.275 E(ANGL)=2716.592 | | E(DIHE)=1864.379 E(IMPR)=188.027 E(VDW )=722.670 E(ELEC)=-22000.350 | | E(HARM)=0.000 E(CDIH)=20.111 E(NCS )=0.000 E(NOE )=91.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.080 E(kin)=47.413 temperature=2.606 | | Etotal =56.858 grad(E)=0.152 E(BOND)=57.899 E(ANGL)=43.053 | | E(DIHE)=5.207 E(IMPR)=4.143 E(VDW )=36.591 E(ELEC)=51.190 | | E(HARM)=0.000 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=5.909 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-4245.355 E(kin)=9075.447 temperature=498.877 | | Etotal =-13320.802 grad(E)=35.761 E(BOND)=3415.596 E(ANGL)=2697.511 | | E(DIHE)=1877.597 E(IMPR)=181.951 E(VDW )=821.743 E(ELEC)=-22426.478 | | E(HARM)=0.000 E(CDIH)=20.670 E(NCS )=0.000 E(NOE )=90.609 | | 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 950 steps ----------------------- | E(kin)+E(total)=613.103 E(kin)=72.382 temperature=3.979 | | Etotal =574.842 grad(E)=0.564 E(BOND)=88.973 E(ANGL)=95.899 | | E(DIHE)=27.883 E(IMPR)=13.167 E(VDW )=305.947 E(ELEC)=734.391 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=8.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3899.453 E(kin)=9039.239 temperature=496.887 | | Etotal =-12938.692 grad(E)=36.116 E(BOND)=3424.652 E(ANGL)=2691.134 | | E(DIHE)=1850.639 E(IMPR)=202.667 E(VDW )=800.654 E(ELEC)=-22008.249 | | E(HARM)=0.000 E(CDIH)=20.619 E(NCS )=0.000 E(NOE )=79.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3941.982 E(kin)=9101.961 temperature=500.335 | | Etotal =-13043.942 grad(E)=35.823 E(BOND)=3412.860 E(ANGL)=2681.412 | | E(DIHE)=1856.146 E(IMPR)=188.235 E(VDW )=764.222 E(ELEC)=-22056.753 | | E(HARM)=0.000 E(CDIH)=20.122 E(NCS )=0.000 E(NOE )=89.813 | | 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 50 steps ----------------------- | E(kin)+E(total)=65.698 E(kin)=58.704 temperature=3.227 | | Etotal =77.549 grad(E)=0.163 E(BOND)=49.244 E(ANGL)=45.606 | | E(DIHE)=12.047 E(IMPR)=5.203 E(VDW )=35.163 E(ELEC)=54.461 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=10.045 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-4230.186 E(kin)=9076.772 temperature=498.950 | | Etotal =-13306.959 grad(E)=35.764 E(BOND)=3415.460 E(ANGL)=2696.706 | | E(DIHE)=1876.525 E(IMPR)=182.265 E(VDW )=818.867 E(ELEC)=-22407.991 | | E(HARM)=0.000 E(CDIH)=20.642 E(NCS )=0.000 E(NOE )=90.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=601.406 E(kin)=71.992 temperature=3.957 | | Etotal =563.794 grad(E)=0.552 E(BOND)=87.418 E(ANGL)=94.091 | | E(DIHE)=27.707 E(IMPR)=12.958 E(VDW )=298.567 E(ELEC)=720.420 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=9.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3895.379 E(kin)=9082.089 temperature=499.242 | | Etotal =-12977.469 grad(E)=35.866 E(BOND)=3347.779 E(ANGL)=2685.980 | | E(DIHE)=1802.561 E(IMPR)=191.849 E(VDW )=728.954 E(ELEC)=-21836.313 | | E(HARM)=0.000 E(CDIH)=15.041 E(NCS )=0.000 E(NOE )=86.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3894.313 E(kin)=9096.530 temperature=500.036 | | Etotal =-12990.843 grad(E)=35.816 E(BOND)=3416.205 E(ANGL)=2686.103 | | E(DIHE)=1842.206 E(IMPR)=185.250 E(VDW )=787.739 E(ELEC)=-22019.320 | | E(HARM)=0.000 E(CDIH)=20.320 E(NCS )=0.000 E(NOE )=90.654 | | 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)=21.894 E(kin)=39.740 temperature=2.185 | | Etotal =43.242 grad(E)=0.183 E(BOND)=46.948 E(ANGL)=35.504 | | E(DIHE)=16.694 E(IMPR)=8.898 E(VDW )=49.859 E(ELEC)=76.303 | | E(HARM)=0.000 E(CDIH)=5.586 E(NCS )=0.000 E(NOE )=4.238 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-4214.192 E(kin)=9077.713 temperature=499.002 | | Etotal =-13291.906 grad(E)=35.766 E(BOND)=3415.495 E(ANGL)=2696.201 | | E(DIHE)=1874.890 E(IMPR)=182.407 E(VDW )=817.384 E(ELEC)=-22389.483 | | E(HARM)=0.000 E(CDIH)=20.627 E(NCS )=0.000 E(NOE )=90.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=591.273 E(kin)=70.915 temperature=3.898 | | Etotal =554.390 grad(E)=0.540 E(BOND)=85.925 E(ANGL)=92.177 | | E(DIHE)=28.245 E(IMPR)=12.810 E(VDW )=291.650 E(ELEC)=708.109 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=8.874 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3904.777 E(kin)=9162.555 temperature=503.666 | | Etotal =-13067.333 grad(E)=35.511 E(BOND)=3323.039 E(ANGL)=2631.786 | | E(DIHE)=1824.441 E(IMPR)=183.819 E(VDW )=825.666 E(ELEC)=-21980.218 | | E(HARM)=0.000 E(CDIH)=24.604 E(NCS )=0.000 E(NOE )=99.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3868.778 E(kin)=9097.824 temperature=500.107 | | Etotal =-12966.602 grad(E)=35.863 E(BOND)=3414.756 E(ANGL)=2670.623 | | E(DIHE)=1823.475 E(IMPR)=183.019 E(VDW )=775.280 E(ELEC)=-21951.791 | | E(HARM)=0.000 E(CDIH)=22.636 E(NCS )=0.000 E(NOE )=95.400 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.821 E(kin)=37.564 temperature=2.065 | | Etotal =38.412 grad(E)=0.119 E(BOND)=54.893 E(ANGL)=27.028 | | E(DIHE)=10.783 E(IMPR)=7.141 E(VDW )=22.011 E(ELEC)=41.378 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=6.963 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-4198.492 E(kin)=9078.627 temperature=499.052 | | Etotal =-13277.119 grad(E)=35.771 E(BOND)=3415.462 E(ANGL)=2695.038 | | E(DIHE)=1872.553 E(IMPR)=182.435 E(VDW )=815.471 E(ELEC)=-22369.588 | | E(HARM)=0.000 E(CDIH)=20.718 E(NCS )=0.000 E(NOE )=90.792 | | 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 1100 steps ----------------------- | E(kin)+E(total)=582.151 E(kin)=69.872 temperature=3.841 | | Etotal =545.927 grad(E)=0.528 E(BOND)=84.761 E(ANGL)=90.399 | | E(DIHE)=29.691 E(IMPR)=12.608 E(VDW )=285.118 E(ELEC)=697.866 | | E(HARM)=0.000 E(CDIH)=5.502 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 777571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3798.241 E(kin)=8965.803 temperature=492.850 | | Etotal =-12764.044 grad(E)=36.192 E(BOND)=3382.573 E(ANGL)=2731.185 | | E(DIHE)=1812.990 E(IMPR)=191.483 E(VDW )=763.112 E(ELEC)=-21746.942 | | E(HARM)=0.000 E(CDIH)=22.433 E(NCS )=0.000 E(NOE )=79.122 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3844.661 E(kin)=9079.804 temperature=499.117 | | Etotal =-12924.465 grad(E)=35.890 E(BOND)=3391.309 E(ANGL)=2696.342 | | E(DIHE)=1835.915 E(IMPR)=194.697 E(VDW )=739.294 E(ELEC)=-21888.280 | | E(HARM)=0.000 E(CDIH)=19.769 E(NCS )=0.000 E(NOE )=86.489 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.533 E(kin)=49.768 temperature=2.736 | | Etotal =54.781 grad(E)=0.183 E(BOND)=45.401 E(ANGL)=34.952 | | E(DIHE)=12.329 E(IMPR)=5.472 E(VDW )=46.541 E(ELEC)=87.586 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=8.992 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-4183.108 E(kin)=9078.678 temperature=499.055 | | Etotal =-13261.786 grad(E)=35.776 E(BOND)=3414.411 E(ANGL)=2695.095 | | E(DIHE)=1870.960 E(IMPR)=182.968 E(VDW )=812.159 E(ELEC)=-22348.662 | | E(HARM)=0.000 E(CDIH)=20.677 E(NCS )=0.000 E(NOE )=90.605 | | 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 1150 steps ----------------------- | E(kin)+E(total)=573.949 E(kin)=69.120 temperature=3.800 | | Etotal =538.870 grad(E)=0.519 E(BOND)=83.582 E(ANGL)=88.712 | | E(DIHE)=30.094 E(IMPR)=12.634 E(VDW )=279.452 E(ELEC)=689.789 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=8.903 | | 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 778370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3765.742 E(kin)=9129.645 temperature=501.857 | | Etotal =-12895.387 grad(E)=35.681 E(BOND)=3328.213 E(ANGL)=2689.542 | | E(DIHE)=1850.568 E(IMPR)=181.032 E(VDW )=709.572 E(ELEC)=-21755.143 | | E(HARM)=0.000 E(CDIH)=12.270 E(NCS )=0.000 E(NOE )=88.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3773.821 E(kin)=9094.204 temperature=499.908 | | Etotal =-12868.025 grad(E)=35.938 E(BOND)=3403.048 E(ANGL)=2669.047 | | E(DIHE)=1837.940 E(IMPR)=187.268 E(VDW )=715.106 E(ELEC)=-21786.509 | | E(HARM)=0.000 E(CDIH)=20.821 E(NCS )=0.000 E(NOE )=85.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.939 E(kin)=62.149 temperature=3.416 | | Etotal =67.254 grad(E)=0.175 E(BOND)=60.228 E(ANGL)=37.894 | | E(DIHE)=9.165 E(IMPR)=8.432 E(VDW )=37.853 E(ELEC)=54.350 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=7.677 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-4166.054 E(kin)=9079.325 temperature=499.091 | | Etotal =-13245.380 grad(E)=35.783 E(BOND)=3413.938 E(ANGL)=2694.009 | | E(DIHE)=1869.585 E(IMPR)=183.147 E(VDW )=808.115 E(ELEC)=-22325.239 | | E(HARM)=0.000 E(CDIH)=20.683 E(NCS )=0.000 E(NOE )=90.382 | | 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 1200 steps ----------------------- | E(kin)+E(total)=567.839 E(kin)=68.913 temperature=3.788 | | Etotal =533.536 grad(E)=0.510 E(BOND)=82.772 E(ANGL)=87.344 | | E(DIHE)=30.248 E(IMPR)=12.517 E(VDW )=274.363 E(ELEC)=684.636 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=8.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3766.741 E(kin)=9010.781 temperature=495.323 | | Etotal =-12777.522 grad(E)=36.061 E(BOND)=3472.373 E(ANGL)=2664.007 | | E(DIHE)=1838.362 E(IMPR)=195.952 E(VDW )=778.881 E(ELEC)=-21843.926 | | E(HARM)=0.000 E(CDIH)=19.055 E(NCS )=0.000 E(NOE )=97.774 | | 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)=-3736.508 E(kin)=9093.892 temperature=499.891 | | Etotal =-12830.399 grad(E)=35.925 E(BOND)=3403.622 E(ANGL)=2676.002 | | E(DIHE)=1839.457 E(IMPR)=180.791 E(VDW )=698.624 E(ELEC)=-21741.531 | | E(HARM)=0.000 E(CDIH)=18.785 E(NCS )=0.000 E(NOE )=93.850 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.796 E(kin)=51.094 temperature=2.809 | | Etotal =57.805 grad(E)=0.130 E(BOND)=59.928 E(ANGL)=40.835 | | E(DIHE)=5.391 E(IMPR)=5.898 E(VDW )=44.235 E(ELEC)=86.430 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=7.094 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-4148.872 E(kin)=9079.908 temperature=499.123 | | Etotal =-13228.780 grad(E)=35.788 E(BOND)=3413.525 E(ANGL)=2693.289 | | E(DIHE)=1868.379 E(IMPR)=183.053 E(VDW )=803.735 E(ELEC)=-22301.890 | | E(HARM)=0.000 E(CDIH)=20.607 E(NCS )=0.000 E(NOE )=90.521 | | 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 1250 steps ----------------------- | E(kin)+E(total)=562.746 E(kin)=68.349 temperature=3.757 | | Etotal =529.170 grad(E)=0.501 E(BOND)=82.005 E(ANGL)=86.040 | | E(DIHE)=30.238 E(IMPR)=12.329 E(VDW )=269.820 E(ELEC)=680.705 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=8.880 | | 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 780170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3807.609 E(kin)=9081.370 temperature=499.203 | | Etotal =-12888.979 grad(E)=35.880 E(BOND)=3391.218 E(ANGL)=2717.991 | | E(DIHE)=1859.066 E(IMPR)=191.449 E(VDW )=751.806 E(ELEC)=-21905.763 | | E(HARM)=0.000 E(CDIH)=18.921 E(NCS )=0.000 E(NOE )=86.333 | | 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)=-3774.593 E(kin)=9102.983 temperature=500.391 | | Etotal =-12877.577 grad(E)=35.848 E(BOND)=3391.696 E(ANGL)=2680.277 | | E(DIHE)=1864.372 E(IMPR)=186.050 E(VDW )=747.560 E(ELEC)=-21853.923 | | E(HARM)=0.000 E(CDIH)=19.465 E(NCS )=0.000 E(NOE )=86.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.909 E(kin)=62.118 temperature=3.415 | | Etotal =67.327 grad(E)=0.171 E(BOND)=58.084 E(ANGL)=36.389 | | E(DIHE)=15.581 E(IMPR)=7.365 E(VDW )=27.852 E(ELEC)=75.439 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=5.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-4134.477 E(kin)=9080.795 temperature=499.171 | | Etotal =-13215.273 grad(E)=35.791 E(BOND)=3412.686 E(ANGL)=2692.789 | | E(DIHE)=1868.225 E(IMPR)=183.168 E(VDW )=801.574 E(ELEC)=-22284.661 | | E(HARM)=0.000 E(CDIH)=20.563 E(NCS )=0.000 E(NOE )=90.383 | | 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 1300 steps ----------------------- | E(kin)+E(total)=556.539 E(kin)=68.265 temperature=3.753 | | Etotal =523.437 grad(E)=0.493 E(BOND)=81.324 E(ANGL)=84.707 | | E(DIHE)=29.818 E(IMPR)=12.189 E(VDW )=264.857 E(ELEC)=673.185 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=8.797 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 780497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3869.496 E(kin)=9018.985 temperature=495.774 | | Etotal =-12888.482 grad(E)=35.884 E(BOND)=3472.610 E(ANGL)=2688.319 | | E(DIHE)=1830.214 E(IMPR)=167.090 E(VDW )=687.394 E(ELEC)=-21844.499 | | E(HARM)=0.000 E(CDIH)=17.061 E(NCS )=0.000 E(NOE )=93.330 | | 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)=-3857.607 E(kin)=9102.569 temperature=500.368 | | Etotal =-12960.176 grad(E)=35.709 E(BOND)=3360.442 E(ANGL)=2669.257 | | E(DIHE)=1845.587 E(IMPR)=177.660 E(VDW )=696.462 E(ELEC)=-21827.669 | | E(HARM)=0.000 E(CDIH)=20.666 E(NCS )=0.000 E(NOE )=97.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.166 E(kin)=65.153 temperature=3.581 | | Etotal =69.269 grad(E)=0.259 E(BOND)=72.802 E(ANGL)=39.800 | | E(DIHE)=8.348 E(IMPR)=5.858 E(VDW )=24.307 E(ELEC)=54.231 | | E(HARM)=0.000 E(CDIH)=4.651 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-4124.223 E(kin)=9081.602 temperature=499.216 | | Etotal =-13205.824 grad(E)=35.788 E(BOND)=3410.751 E(ANGL)=2691.917 | | E(DIHE)=1867.387 E(IMPR)=182.964 E(VDW )=797.681 E(ELEC)=-22267.735 | | E(HARM)=0.000 E(CDIH)=20.567 E(NCS )=0.000 E(NOE )=90.643 | | 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 1350 steps ----------------------- | E(kin)+E(total)=548.677 E(kin)=68.276 temperature=3.753 | | Etotal =516.079 grad(E)=0.486 E(BOND)=81.623 E(ANGL)=83.594 | | E(DIHE)=29.615 E(IMPR)=12.059 E(VDW )=260.705 E(ELEC)=666.296 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=8.872 | | 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 780769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3734.357 E(kin)=9157.600 temperature=503.393 | | Etotal =-12891.958 grad(E)=35.392 E(BOND)=3336.636 E(ANGL)=2718.805 | | E(DIHE)=1835.165 E(IMPR)=194.766 E(VDW )=730.862 E(ELEC)=-21811.097 | | E(HARM)=0.000 E(CDIH)=24.481 E(NCS )=0.000 E(NOE )=78.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3787.225 E(kin)=9080.951 temperature=499.180 | | Etotal =-12868.176 grad(E)=35.772 E(BOND)=3373.135 E(ANGL)=2701.798 | | E(DIHE)=1829.029 E(IMPR)=185.073 E(VDW )=680.557 E(ELEC)=-21754.177 | | E(HARM)=0.000 E(CDIH)=18.097 E(NCS )=0.000 E(NOE )=98.313 | | 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)=33.800 E(kin)=59.986 temperature=3.297 | | Etotal =62.919 grad(E)=0.247 E(BOND)=55.048 E(ANGL)=33.257 | | E(DIHE)=6.620 E(IMPR)=6.105 E(VDW )=27.405 E(ELEC)=40.038 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=13.771 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-4112.187 E(kin)=9081.579 temperature=499.214 | | Etotal =-13193.766 grad(E)=35.787 E(BOND)=3409.407 E(ANGL)=2692.270 | | E(DIHE)=1866.017 E(IMPR)=183.040 E(VDW )=793.498 E(ELEC)=-22249.394 | | E(HARM)=0.000 E(CDIH)=20.479 E(NCS )=0.000 E(NOE )=90.917 | | 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 1400 steps ----------------------- | E(kin)+E(total)=542.445 E(kin)=67.997 temperature=3.738 | | Etotal =510.777 grad(E)=0.480 E(BOND)=81.125 E(ANGL)=82.349 | | E(DIHE)=29.966 E(IMPR)=11.905 E(VDW )=256.980 E(ELEC)=661.238 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=9.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3774.400 E(kin)=9106.183 temperature=500.567 | | Etotal =-12880.583 grad(E)=35.358 E(BOND)=3449.339 E(ANGL)=2623.146 | | E(DIHE)=1837.682 E(IMPR)=182.037 E(VDW )=724.606 E(ELEC)=-21795.741 | | E(HARM)=0.000 E(CDIH)=25.858 E(NCS )=0.000 E(NOE )=72.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3717.822 E(kin)=9099.833 temperature=500.218 | | Etotal =-12817.655 grad(E)=35.829 E(BOND)=3380.536 E(ANGL)=2688.655 | | E(DIHE)=1850.762 E(IMPR)=191.419 E(VDW )=736.011 E(ELEC)=-21771.463 | | E(HARM)=0.000 E(CDIH)=23.015 E(NCS )=0.000 E(NOE )=83.410 | | 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)=31.294 E(kin)=62.589 temperature=3.441 | | Etotal =70.529 grad(E)=0.344 E(BOND)=59.431 E(ANGL)=43.867 | | E(DIHE)=11.450 E(IMPR)=8.315 E(VDW )=38.867 E(ELEC)=45.471 | | E(HARM)=0.000 E(CDIH)=6.699 E(NCS )=0.000 E(NOE )=6.341 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-4098.588 E(kin)=9082.208 temperature=499.249 | | Etotal =-13180.796 grad(E)=35.788 E(BOND)=3408.412 E(ANGL)=2692.145 | | E(DIHE)=1865.491 E(IMPR)=183.328 E(VDW )=791.516 E(ELEC)=-22232.913 | | E(HARM)=0.000 E(CDIH)=20.566 E(NCS )=0.000 E(NOE )=90.658 | | 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 1450 steps ----------------------- | E(kin)+E(total)=537.877 E(kin)=67.900 temperature=3.732 | | Etotal =506.733 grad(E)=0.476 E(BOND)=80.647 E(ANGL)=81.328 | | E(DIHE)=29.652 E(IMPR)=11.898 E(VDW )=252.832 E(ELEC)=655.618 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=9.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3807.797 E(kin)=9140.498 temperature=502.453 | | Etotal =-12948.295 grad(E)=35.362 E(BOND)=3278.787 E(ANGL)=2656.248 | | E(DIHE)=1837.331 E(IMPR)=171.873 E(VDW )=596.962 E(ELEC)=-21579.519 | | E(HARM)=0.000 E(CDIH)=18.038 E(NCS )=0.000 E(NOE )=71.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3793.979 E(kin)=9101.299 temperature=500.298 | | Etotal =-12895.277 grad(E)=35.656 E(BOND)=3356.839 E(ANGL)=2664.461 | | E(DIHE)=1827.276 E(IMPR)=190.649 E(VDW )=680.158 E(ELEC)=-21728.465 | | E(HARM)=0.000 E(CDIH)=21.395 E(NCS )=0.000 E(NOE )=92.410 | | 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)=13.579 E(kin)=57.843 temperature=3.180 | | Etotal =58.448 grad(E)=0.334 E(BOND)=50.997 E(ANGL)=38.080 | | E(DIHE)=13.876 E(IMPR)=8.011 E(VDW )=44.182 E(ELEC)=60.605 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=11.939 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-4088.435 E(kin)=9082.844 temperature=499.284 | | Etotal =-13171.279 grad(E)=35.784 E(BOND)=3406.693 E(ANGL)=2691.223 | | E(DIHE)=1864.217 E(IMPR)=183.572 E(VDW )=787.804 E(ELEC)=-22216.099 | | E(HARM)=0.000 E(CDIH)=20.594 E(NCS )=0.000 E(NOE )=90.717 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=531.662 E(kin)=67.675 temperature=3.720 | | Etotal =500.959 grad(E)=0.473 E(BOND)=80.371 E(ANGL)=80.417 | | E(DIHE)=30.057 E(IMPR)=11.862 E(VDW )=249.515 E(ELEC)=651.021 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=9.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3768.681 E(kin)=9001.104 temperature=494.791 | | Etotal =-12769.785 grad(E)=35.771 E(BOND)=3339.596 E(ANGL)=2702.491 | | E(DIHE)=1844.860 E(IMPR)=182.338 E(VDW )=637.828 E(ELEC)=-21582.863 | | E(HARM)=0.000 E(CDIH)=15.697 E(NCS )=0.000 E(NOE )=90.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3750.266 E(kin)=9089.921 temperature=499.673 | | Etotal =-12840.187 grad(E)=35.686 E(BOND)=3352.308 E(ANGL)=2663.458 | | E(DIHE)=1841.624 E(IMPR)=183.802 E(VDW )=641.082 E(ELEC)=-21631.805 | | E(HARM)=0.000 E(CDIH)=20.495 E(NCS )=0.000 E(NOE )=88.850 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.063 E(kin)=64.123 temperature=3.525 | | Etotal =69.039 grad(E)=0.251 E(BOND)=54.138 E(ANGL)=33.299 | | E(DIHE)=15.094 E(IMPR)=6.111 E(VDW )=31.502 E(ELEC)=43.339 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=7.824 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-4077.526 E(kin)=9083.073 temperature=499.297 | | Etotal =-13160.599 grad(E)=35.781 E(BOND)=3404.938 E(ANGL)=2690.327 | | E(DIHE)=1863.488 E(IMPR)=183.580 E(VDW )=783.071 E(ELEC)=-22197.250 | | E(HARM)=0.000 E(CDIH)=20.591 E(NCS )=0.000 E(NOE )=90.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=526.470 E(kin)=67.575 temperature=3.715 | | Etotal =496.427 grad(E)=0.467 E(BOND)=80.237 E(ANGL)=79.486 | | E(DIHE)=29.960 E(IMPR)=11.720 E(VDW )=246.888 E(ELEC)=648.749 | | E(HARM)=0.000 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=9.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3853.499 E(kin)=9087.934 temperature=499.564 | | Etotal =-12941.433 grad(E)=35.903 E(BOND)=3425.566 E(ANGL)=2623.808 | | E(DIHE)=1837.749 E(IMPR)=182.831 E(VDW )=682.859 E(ELEC)=-21801.416 | | E(HARM)=0.000 E(CDIH)=23.525 E(NCS )=0.000 E(NOE )=83.645 | | 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)=-3785.833 E(kin)=9109.837 temperature=500.768 | | Etotal =-12895.670 grad(E)=35.597 E(BOND)=3357.168 E(ANGL)=2658.787 | | E(DIHE)=1835.078 E(IMPR)=184.944 E(VDW )=615.426 E(ELEC)=-21657.244 | | E(HARM)=0.000 E(CDIH)=17.198 E(NCS )=0.000 E(NOE )=92.973 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.996 E(kin)=64.731 temperature=3.558 | | Etotal =80.045 grad(E)=0.229 E(BOND)=40.512 E(ANGL)=28.699 | | E(DIHE)=9.653 E(IMPR)=4.028 E(VDW )=39.762 E(ELEC)=73.271 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=10.921 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-4068.410 E(kin)=9083.909 temperature=499.343 | | Etotal =-13152.320 grad(E)=35.775 E(BOND)=3403.446 E(ANGL)=2689.341 | | E(DIHE)=1862.600 E(IMPR)=183.623 E(VDW )=777.832 E(ELEC)=-22180.375 | | E(HARM)=0.000 E(CDIH)=20.485 E(NCS )=0.000 E(NOE )=90.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=520.733 E(kin)=67.649 temperature=3.719 | | Etotal =490.982 grad(E)=0.463 E(BOND)=79.732 E(ANGL)=78.590 | | E(DIHE)=29.948 E(IMPR)=11.560 E(VDW )=244.845 E(ELEC)=645.537 | | E(HARM)=0.000 E(CDIH)=5.376 E(NCS )=0.000 E(NOE )=9.355 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 780229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3806.391 E(kin)=8994.574 temperature=494.432 | | Etotal =-12800.965 grad(E)=35.826 E(BOND)=3365.487 E(ANGL)=2676.632 | | E(DIHE)=1838.702 E(IMPR)=181.053 E(VDW )=663.143 E(ELEC)=-21631.024 | | E(HARM)=0.000 E(CDIH)=21.196 E(NCS )=0.000 E(NOE )=83.845 | | 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)=-3803.799 E(kin)=9086.380 temperature=499.478 | | Etotal =-12890.178 grad(E)=35.638 E(BOND)=3350.888 E(ANGL)=2638.517 | | E(DIHE)=1839.525 E(IMPR)=181.783 E(VDW )=713.738 E(ELEC)=-21729.087 | | E(HARM)=0.000 E(CDIH)=23.225 E(NCS )=0.000 E(NOE )=91.233 | | 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)=36.704 E(kin)=57.415 temperature=3.156 | | Etotal =58.851 grad(E)=0.183 E(BOND)=39.137 E(ANGL)=28.135 | | E(DIHE)=11.288 E(IMPR)=5.296 E(VDW )=33.109 E(ELEC)=35.205 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=12.238 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-4060.392 E(kin)=9083.984 temperature=499.347 | | Etotal =-13144.376 grad(E)=35.771 E(BOND)=3401.853 E(ANGL)=2687.801 | | E(DIHE)=1861.901 E(IMPR)=183.567 E(VDW )=775.890 E(ELEC)=-22166.700 | | E(HARM)=0.000 E(CDIH)=20.568 E(NCS )=0.000 E(NOE )=90.744 | | 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 1650 steps ----------------------- | E(kin)+E(total)=514.824 E(kin)=67.363 temperature=3.703 | | Etotal =485.678 grad(E)=0.458 E(BOND)=79.323 E(ANGL)=78.033 | | E(DIHE)=29.820 E(IMPR)=11.425 E(VDW )=241.425 E(ELEC)=640.400 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=9.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3778.641 E(kin)=9142.804 temperature=502.580 | | Etotal =-12921.446 grad(E)=35.748 E(BOND)=3379.762 E(ANGL)=2677.805 | | E(DIHE)=1830.122 E(IMPR)=194.937 E(VDW )=622.545 E(ELEC)=-21731.653 | | E(HARM)=0.000 E(CDIH)=18.613 E(NCS )=0.000 E(NOE )=86.423 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3717.359 E(kin)=9096.318 temperature=500.025 | | Etotal =-12813.677 grad(E)=35.783 E(BOND)=3372.774 E(ANGL)=2656.261 | | E(DIHE)=1826.554 E(IMPR)=177.881 E(VDW )=674.236 E(ELEC)=-21634.835 | | E(HARM)=0.000 E(CDIH)=20.746 E(NCS )=0.000 E(NOE )=92.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.975 E(kin)=58.935 temperature=3.240 | | Etotal =71.640 grad(E)=0.177 E(BOND)=43.741 E(ANGL)=33.457 | | E(DIHE)=10.305 E(IMPR)=8.328 E(VDW )=24.031 E(ELEC)=43.197 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=8.138 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-4050.303 E(kin)=9084.347 temperature=499.367 | | Etotal =-13134.649 grad(E)=35.771 E(BOND)=3400.998 E(ANGL)=2686.874 | | E(DIHE)=1860.862 E(IMPR)=183.400 E(VDW )=772.900 E(ELEC)=-22151.057 | | E(HARM)=0.000 E(CDIH)=20.573 E(NCS )=0.000 E(NOE )=90.802 | | 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 1700 steps ----------------------- | E(kin)+E(total)=510.569 E(kin)=67.162 temperature=3.692 | | Etotal =481.890 grad(E)=0.452 E(BOND)=78.661 E(ANGL)=77.275 | | E(DIHE)=30.031 E(IMPR)=11.387 E(VDW )=238.503 E(ELEC)=637.323 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=9.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3739.710 E(kin)=9099.093 temperature=500.177 | | Etotal =-12838.804 grad(E)=35.802 E(BOND)=3347.457 E(ANGL)=2647.222 | | E(DIHE)=1837.647 E(IMPR)=174.605 E(VDW )=685.031 E(ELEC)=-21628.532 | | E(HARM)=0.000 E(CDIH)=20.740 E(NCS )=0.000 E(NOE )=77.026 | | 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)=-3819.381 E(kin)=9090.083 temperature=499.682 | | Etotal =-12909.464 grad(E)=35.601 E(BOND)=3353.044 E(ANGL)=2632.606 | | E(DIHE)=1832.761 E(IMPR)=182.052 E(VDW )=656.810 E(ELEC)=-21677.808 | | E(HARM)=0.000 E(CDIH)=18.783 E(NCS )=0.000 E(NOE )=92.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.983 E(kin)=44.995 temperature=2.473 | | Etotal =63.167 grad(E)=0.140 E(BOND)=32.270 E(ANGL)=37.352 | | E(DIHE)=8.924 E(IMPR)=6.867 E(VDW )=52.453 E(ELEC)=35.062 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=9.038 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-4043.705 E(kin)=9084.511 temperature=499.376 | | Etotal =-13128.216 grad(E)=35.766 E(BOND)=3399.627 E(ANGL)=2685.323 | | E(DIHE)=1860.059 E(IMPR)=183.361 E(VDW )=769.583 E(ELEC)=-22137.535 | | E(HARM)=0.000 E(CDIH)=20.522 E(NCS )=0.000 E(NOE )=90.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=504.741 E(kin)=66.638 temperature=3.663 | | Etotal =476.555 grad(E)=0.447 E(BOND)=78.130 E(ANGL)=76.957 | | E(DIHE)=30.004 E(IMPR)=11.285 E(VDW )=236.032 E(ELEC)=633.109 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=9.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3701.372 E(kin)=9119.595 temperature=501.304 | | Etotal =-12820.967 grad(E)=35.615 E(BOND)=3432.310 E(ANGL)=2603.416 | | E(DIHE)=1830.102 E(IMPR)=186.936 E(VDW )=698.594 E(ELEC)=-21678.943 | | E(HARM)=0.000 E(CDIH)=18.900 E(NCS )=0.000 E(NOE )=87.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3710.129 E(kin)=9091.608 temperature=499.766 | | Etotal =-12801.737 grad(E)=35.698 E(BOND)=3356.756 E(ANGL)=2664.355 | | E(DIHE)=1835.220 E(IMPR)=183.264 E(VDW )=707.192 E(ELEC)=-21654.612 | | E(HARM)=0.000 E(CDIH)=22.854 E(NCS )=0.000 E(NOE )=83.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.912 E(kin)=43.883 temperature=2.412 | | Etotal =54.085 grad(E)=0.222 E(BOND)=41.395 E(ANGL)=50.694 | | E(DIHE)=8.907 E(IMPR)=6.809 E(VDW )=59.945 E(ELEC)=70.750 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=7.972 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-4034.439 E(kin)=9084.708 temperature=499.386 | | Etotal =-13119.147 grad(E)=35.765 E(BOND)=3398.437 E(ANGL)=2684.741 | | E(DIHE)=1859.369 E(IMPR)=183.358 E(VDW )=767.850 E(ELEC)=-22124.121 | | E(HARM)=0.000 E(CDIH)=20.587 E(NCS )=0.000 E(NOE )=90.633 | | 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 1800 steps ----------------------- | E(kin)+E(total)=500.727 E(kin)=66.122 temperature=3.635 | | Etotal =473.029 grad(E)=0.442 E(BOND)=77.666 E(ANGL)=76.427 | | E(DIHE)=29.902 E(IMPR)=11.185 E(VDW )=233.171 E(ELEC)=629.389 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=9.464 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 780356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3810.794 E(kin)=9173.980 temperature=504.294 | | Etotal =-12984.774 grad(E)=35.084 E(BOND)=3385.711 E(ANGL)=2580.631 | | E(DIHE)=1806.858 E(IMPR)=184.046 E(VDW )=683.438 E(ELEC)=-21727.771 | | E(HARM)=0.000 E(CDIH)=18.561 E(NCS )=0.000 E(NOE )=83.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3757.268 E(kin)=9108.910 temperature=500.717 | | Etotal =-12866.178 grad(E)=35.685 E(BOND)=3360.429 E(ANGL)=2636.583 | | E(DIHE)=1827.034 E(IMPR)=187.025 E(VDW )=677.271 E(ELEC)=-21673.001 | | E(HARM)=0.000 E(CDIH)=21.667 E(NCS )=0.000 E(NOE )=96.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.640 E(kin)=50.279 temperature=2.764 | | Etotal =58.876 grad(E)=0.353 E(BOND)=45.488 E(ANGL)=37.258 | | E(DIHE)=8.842 E(IMPR)=5.341 E(VDW )=19.799 E(ELEC)=45.454 | | E(HARM)=0.000 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=5.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-4026.948 E(kin)=9085.362 temperature=499.422 | | Etotal =-13112.310 grad(E)=35.762 E(BOND)=3397.409 E(ANGL)=2683.439 | | E(DIHE)=1858.495 E(IMPR)=183.457 E(VDW )=765.402 E(ELEC)=-22111.928 | | E(HARM)=0.000 E(CDIH)=20.616 E(NCS )=0.000 E(NOE )=90.800 | | 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 1850 steps ----------------------- | E(kin)+E(total)=495.977 E(kin)=65.861 temperature=3.620 | | Etotal =468.492 grad(E)=0.440 E(BOND)=77.219 E(ANGL)=76.038 | | E(DIHE)=29.993 E(IMPR)=11.084 E(VDW )=230.490 E(ELEC)=625.165 | | E(HARM)=0.000 E(CDIH)=5.382 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 778321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3683.589 E(kin)=9059.161 temperature=497.982 | | Etotal =-12742.750 grad(E)=35.452 E(BOND)=3389.779 E(ANGL)=2610.143 | | E(DIHE)=1815.970 E(IMPR)=180.039 E(VDW )=707.365 E(ELEC)=-21543.557 | | E(HARM)=0.000 E(CDIH)=17.815 E(NCS )=0.000 E(NOE )=79.696 | | 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)=-3737.898 E(kin)=9078.526 temperature=499.047 | | Etotal =-12816.425 grad(E)=35.726 E(BOND)=3360.705 E(ANGL)=2662.732 | | E(DIHE)=1815.536 E(IMPR)=185.162 E(VDW )=656.599 E(ELEC)=-21604.098 | | E(HARM)=0.000 E(CDIH)=17.264 E(NCS )=0.000 E(NOE )=89.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.258 E(kin)=49.959 temperature=2.746 | | Etotal =68.120 grad(E)=0.303 E(BOND)=45.723 E(ANGL)=40.798 | | E(DIHE)=9.016 E(IMPR)=5.515 E(VDW )=32.688 E(ELEC)=61.619 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=7.407 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-4019.341 E(kin)=9085.182 temperature=499.412 | | Etotal =-13104.523 grad(E)=35.761 E(BOND)=3396.443 E(ANGL)=2682.894 | | E(DIHE)=1857.364 E(IMPR)=183.502 E(VDW )=762.539 E(ELEC)=-22098.564 | | E(HARM)=0.000 E(CDIH)=20.528 E(NCS )=0.000 E(NOE )=90.770 | | 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 1900 steps ----------------------- | E(kin)+E(total)=491.652 E(kin)=65.502 temperature=3.601 | | Etotal =464.838 grad(E)=0.437 E(BOND)=76.782 E(ANGL)=75.395 | | E(DIHE)=30.419 E(IMPR)=10.977 E(VDW )=228.164 E(ELEC)=622.298 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=9.384 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3794.631 E(kin)=9074.753 temperature=498.839 | | Etotal =-12869.384 grad(E)=35.478 E(BOND)=3326.671 E(ANGL)=2623.732 | | E(DIHE)=1825.181 E(IMPR)=182.829 E(VDW )=614.358 E(ELEC)=-21557.622 | | E(HARM)=0.000 E(CDIH)=20.643 E(NCS )=0.000 E(NOE )=94.824 | | 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)=-3733.219 E(kin)=9110.154 temperature=500.785 | | Etotal =-12843.373 grad(E)=35.745 E(BOND)=3361.369 E(ANGL)=2627.620 | | E(DIHE)=1833.449 E(IMPR)=181.156 E(VDW )=623.609 E(ELEC)=-21581.740 | | E(HARM)=0.000 E(CDIH)=19.939 E(NCS )=0.000 E(NOE )=91.224 | | 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)=62.631 E(kin)=46.087 temperature=2.533 | | Etotal =73.742 grad(E)=0.238 E(BOND)=48.747 E(ANGL)=47.700 | | E(DIHE)=9.470 E(IMPR)=8.681 E(VDW )=38.408 E(ELEC)=36.237 | | E(HARM)=0.000 E(CDIH)=6.708 E(NCS )=0.000 E(NOE )=10.749 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-4012.005 E(kin)=9085.822 temperature=499.448 | | Etotal =-13097.827 grad(E)=35.761 E(BOND)=3395.544 E(ANGL)=2681.477 | | E(DIHE)=1856.751 E(IMPR)=183.442 E(VDW )=758.977 E(ELEC)=-22085.312 | | E(HARM)=0.000 E(CDIH)=20.513 E(NCS )=0.000 E(NOE )=90.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=487.514 E(kin)=65.196 temperature=3.584 | | Etotal =460.844 grad(E)=0.433 E(BOND)=76.393 E(ANGL)=75.322 | | E(DIHE)=30.302 E(IMPR)=10.930 E(VDW )=226.372 E(ELEC)=619.703 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=9.422 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 774684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3620.351 E(kin)=8977.418 temperature=493.489 | | Etotal =-12597.769 grad(E)=36.119 E(BOND)=3424.837 E(ANGL)=2680.857 | | E(DIHE)=1860.779 E(IMPR)=186.274 E(VDW )=621.285 E(ELEC)=-21476.440 | | E(HARM)=0.000 E(CDIH)=19.802 E(NCS )=0.000 E(NOE )=84.838 | | 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)=-3692.939 E(kin)=9074.170 temperature=498.807 | | Etotal =-12767.110 grad(E)=35.761 E(BOND)=3357.588 E(ANGL)=2653.952 | | E(DIHE)=1845.740 E(IMPR)=187.172 E(VDW )=557.840 E(ELEC)=-21480.337 | | E(HARM)=0.000 E(CDIH)=17.425 E(NCS )=0.000 E(NOE )=93.511 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.962 E(kin)=50.347 temperature=2.768 | | Etotal =68.173 grad(E)=0.263 E(BOND)=35.886 E(ANGL)=48.049 | | E(DIHE)=10.691 E(IMPR)=5.654 E(VDW )=37.722 E(ELEC)=58.704 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=9.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-4004.028 E(kin)=9085.531 temperature=499.432 | | Etotal =-13089.559 grad(E)=35.761 E(BOND)=3394.595 E(ANGL)=2680.789 | | E(DIHE)=1856.476 E(IMPR)=183.535 E(VDW )=753.948 E(ELEC)=-22070.188 | | E(HARM)=0.000 E(CDIH)=20.435 E(NCS )=0.000 E(NOE )=90.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=484.014 E(kin)=64.891 temperature=3.567 | | Etotal =458.094 grad(E)=0.430 E(BOND)=75.877 E(ANGL)=74.885 | | E(DIHE)=30.017 E(IMPR)=10.845 E(VDW )=225.798 E(ELEC)=619.224 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=9.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6103 SELRPN: 0 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/ps] : -0.01489 0.01071 0.06168 ang. mom. [amu A/ps] :-186494.79789-268155.27964 232903.60765 kin. ener. [Kcal/mol] : 1.51017 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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 15181 exclusions, 5043 interactions(1-4) and 10138 GB exclusions NBONDS: found 773758 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)=-401.605 E(kin)=9208.674 temperature=506.201 | | Etotal =-9610.278 grad(E)=46.496 E(BOND)=5037.408 E(ANGL)=2740.748 | | E(DIHE)=3101.298 E(IMPR)=260.783 E(VDW )=621.285 E(ELEC)=-21476.440 | | E(HARM)=0.000 E(CDIH)=19.802 E(NCS )=0.000 E(NOE )=84.838 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2212.081 E(kin)=9127.878 temperature=501.760 | | Etotal =-11339.959 grad(E)=39.710 E(BOND)=3516.774 E(ANGL)=2531.057 | | E(DIHE)=2919.144 E(IMPR)=237.846 E(VDW )=563.171 E(ELEC)=-21226.608 | | E(HARM)=0.000 E(CDIH)=30.190 E(NCS )=0.000 E(NOE )=88.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1915.086 E(kin)=9302.633 temperature=511.366 | | Etotal =-11217.719 grad(E)=39.955 E(BOND)=3603.217 E(ANGL)=2615.736 | | E(DIHE)=2958.909 E(IMPR)=240.893 E(VDW )=549.449 E(ELEC)=-21311.835 | | E(HARM)=0.000 E(CDIH)=22.602 E(NCS )=0.000 E(NOE )=103.311 | | 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 50 steps ----------------------- | E(kin)+E(total)=442.328 E(kin)=341.002 temperature=18.745 | | Etotal =247.127 grad(E)=1.308 E(BOND)=188.860 E(ANGL)=87.003 | | E(DIHE)=50.321 E(IMPR)=9.837 E(VDW )=44.242 E(ELEC)=68.206 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=13.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2281.246 E(kin)=9124.090 temperature=501.551 | | Etotal =-11405.336 grad(E)=38.848 E(BOND)=3455.506 E(ANGL)=2545.508 | | E(DIHE)=2932.781 E(IMPR)=227.213 E(VDW )=657.356 E(ELEC)=-21330.189 | | E(HARM)=0.000 E(CDIH)=14.839 E(NCS )=0.000 E(NOE )=91.650 | | 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)=-2296.979 E(kin)=9103.304 temperature=500.409 | | Etotal =-11400.283 grad(E)=39.426 E(BOND)=3495.606 E(ANGL)=2536.978 | | E(DIHE)=2923.440 E(IMPR)=228.402 E(VDW )=578.362 E(ELEC)=-21279.327 | | E(HARM)=0.000 E(CDIH)=20.503 E(NCS )=0.000 E(NOE )=95.753 | | 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)=26.881 E(kin)=86.004 temperature=4.728 | | Etotal =82.957 grad(E)=0.401 E(BOND)=76.033 E(ANGL)=48.698 | | E(DIHE)=12.437 E(IMPR)=8.536 E(VDW )=50.918 E(ELEC)=43.755 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=11.075 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2106.033 E(kin)=9202.969 temperature=505.887 | | Etotal =-11309.001 grad(E)=39.691 E(BOND)=3549.411 E(ANGL)=2576.357 | | E(DIHE)=2941.175 E(IMPR)=234.647 E(VDW )=563.905 E(ELEC)=-21295.581 | | E(HARM)=0.000 E(CDIH)=21.552 E(NCS )=0.000 E(NOE )=99.532 | | 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 100 steps ----------------------- | E(kin)+E(total)=366.945 E(kin)=267.904 temperature=14.727 | | Etotal =205.692 grad(E)=1.003 E(BOND)=153.687 E(ANGL)=80.754 | | E(DIHE)=40.718 E(IMPR)=11.127 E(VDW )=49.839 E(ELEC)=59.561 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=13.171 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2490.446 E(kin)=9248.087 temperature=508.367 | | Etotal =-11738.533 grad(E)=38.689 E(BOND)=3339.758 E(ANGL)=2551.687 | | E(DIHE)=2871.407 E(IMPR)=225.322 E(VDW )=595.876 E(ELEC)=-21441.750 | | E(HARM)=0.000 E(CDIH)=23.610 E(NCS )=0.000 E(NOE )=95.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2392.425 E(kin)=9125.139 temperature=501.609 | | Etotal =-11517.564 grad(E)=39.245 E(BOND)=3474.283 E(ANGL)=2542.043 | | E(DIHE)=2889.742 E(IMPR)=225.083 E(VDW )=603.257 E(ELEC)=-21375.854 | | E(HARM)=0.000 E(CDIH)=21.489 E(NCS )=0.000 E(NOE )=102.392 | | 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)=69.767 E(kin)=81.697 temperature=4.491 | | Etotal =103.639 grad(E)=0.381 E(BOND)=83.737 E(ANGL)=49.015 | | E(DIHE)=12.351 E(IMPR)=5.643 E(VDW )=30.655 E(ELEC)=36.206 | | E(HARM)=0.000 E(CDIH)=6.245 E(NCS )=0.000 E(NOE )=11.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2201.497 E(kin)=9177.025 temperature=504.461 | | Etotal =-11378.522 grad(E)=39.542 E(BOND)=3524.369 E(ANGL)=2564.919 | | E(DIHE)=2924.031 E(IMPR)=231.459 E(VDW )=577.023 E(ELEC)=-21322.339 | | E(HARM)=0.000 E(CDIH)=21.531 E(NCS )=0.000 E(NOE )=100.485 | | 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)=331.082 E(kin)=226.758 temperature=12.465 | | Etotal =203.600 grad(E)=0.874 E(BOND)=139.061 E(ANGL)=73.552 | | E(DIHE)=41.761 E(IMPR)=10.653 E(VDW )=48.097 E(ELEC)=65.068 | | E(HARM)=0.000 E(CDIH)=5.897 E(NCS )=0.000 E(NOE )=12.825 | | 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 775368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2443.896 E(kin)=9124.049 temperature=501.549 | | Etotal =-11567.946 grad(E)=38.870 E(BOND)=3454.263 E(ANGL)=2560.731 | | E(DIHE)=2935.632 E(IMPR)=222.663 E(VDW )=728.598 E(ELEC)=-21585.778 | | E(HARM)=0.000 E(CDIH)=19.391 E(NCS )=0.000 E(NOE )=96.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2484.141 E(kin)=9089.001 temperature=499.622 | | Etotal =-11573.142 grad(E)=39.038 E(BOND)=3447.048 E(ANGL)=2529.971 | | E(DIHE)=2901.739 E(IMPR)=227.197 E(VDW )=669.950 E(ELEC)=-21484.417 | | E(HARM)=0.000 E(CDIH)=23.436 E(NCS )=0.000 E(NOE )=111.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.602 E(kin)=67.512 temperature=3.711 | | Etotal =70.853 grad(E)=0.351 E(BOND)=62.958 E(ANGL)=45.181 | | E(DIHE)=17.347 E(IMPR)=9.104 E(VDW )=53.384 E(ELEC)=49.367 | | E(HARM)=0.000 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=10.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2272.158 E(kin)=9155.019 temperature=503.251 | | Etotal =-11427.177 grad(E)=39.416 E(BOND)=3505.038 E(ANGL)=2556.182 | | E(DIHE)=2918.458 E(IMPR)=230.394 E(VDW )=600.254 E(ELEC)=-21362.858 | | E(HARM)=0.000 E(CDIH)=22.008 E(NCS )=0.000 E(NOE )=103.348 | | 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 200 steps ----------------------- | E(kin)+E(total)=311.996 E(kin)=202.871 temperature=11.152 | | Etotal =198.612 grad(E)=0.807 E(BOND)=128.901 E(ANGL)=69.259 | | E(DIHE)=38.424 E(IMPR)=10.452 E(VDW )=63.770 E(ELEC)=93.329 | | E(HARM)=0.000 E(CDIH)=5.952 E(NCS )=0.000 E(NOE )=13.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/ps] : -0.00944 -0.01109 -0.03301 ang. mom. [amu A/ps] :-170974.14873-217333.49344 172532.72456 kin. ener. [Kcal/mol] : 0.47476 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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)=-2857.866 E(kin)=8629.709 temperature=474.375 | | Etotal =-11487.574 grad(E)=38.173 E(BOND)=3379.763 E(ANGL)=2626.536 | | E(DIHE)=2935.632 E(IMPR)=311.729 E(VDW )=728.598 E(ELEC)=-21585.778 | | E(HARM)=0.000 E(CDIH)=19.391 E(NCS )=0.000 E(NOE )=96.553 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3312.361 E(kin)=8667.615 temperature=476.459 | | Etotal =-11979.977 grad(E)=36.487 E(BOND)=3042.922 E(ANGL)=2489.429 | | E(DIHE)=2878.993 E(IMPR)=246.958 E(VDW )=542.034 E(ELEC)=-21295.214 | | E(HARM)=0.000 E(CDIH)=28.248 E(NCS )=0.000 E(NOE )=86.654 | | 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)=-3209.123 E(kin)=8695.259 temperature=477.978 | | Etotal =-11904.381 grad(E)=36.333 E(BOND)=3083.949 E(ANGL)=2432.231 | | E(DIHE)=2903.520 E(IMPR)=264.675 E(VDW )=670.366 E(ELEC)=-21386.369 | | E(HARM)=0.000 E(CDIH)=20.430 E(NCS )=0.000 E(NOE )=106.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.763 E(kin)=83.998 temperature=4.617 | | Etotal =77.820 grad(E)=0.475 E(BOND)=55.033 E(ANGL)=54.359 | | E(DIHE)=19.611 E(IMPR)=18.555 E(VDW )=66.247 E(ELEC)=89.888 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=12.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3291.194 E(kin)=8587.851 temperature=472.074 | | Etotal =-11879.045 grad(E)=36.288 E(BOND)=3143.538 E(ANGL)=2437.090 | | E(DIHE)=2928.201 E(IMPR)=266.594 E(VDW )=527.208 E(ELEC)=-21296.523 | | E(HARM)=0.000 E(CDIH)=13.989 E(NCS )=0.000 E(NOE )=100.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3336.247 E(kin)=8636.408 temperature=474.743 | | Etotal =-11972.655 grad(E)=36.139 E(BOND)=3063.775 E(ANGL)=2401.232 | | E(DIHE)=2914.813 E(IMPR)=256.577 E(VDW )=545.203 E(ELEC)=-21273.727 | | E(HARM)=0.000 E(CDIH)=19.046 E(NCS )=0.000 E(NOE )=100.427 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.724 E(kin)=48.808 temperature=2.683 | | Etotal =52.106 grad(E)=0.232 E(BOND)=43.771 E(ANGL)=35.822 | | E(DIHE)=19.772 E(IMPR)=9.886 E(VDW )=18.434 E(ELEC)=39.879 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=7.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3272.685 E(kin)=8665.833 temperature=476.361 | | Etotal =-11938.518 grad(E)=36.236 E(BOND)=3073.862 E(ANGL)=2416.731 | | E(DIHE)=2909.167 E(IMPR)=260.626 E(VDW )=607.784 E(ELEC)=-21330.048 | | E(HARM)=0.000 E(CDIH)=19.738 E(NCS )=0.000 E(NOE )=103.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.945 E(kin)=74.732 temperature=4.108 | | Etotal =74.504 grad(E)=0.386 E(BOND)=50.735 E(ANGL)=48.572 | | E(DIHE)=20.485 E(IMPR)=15.408 E(VDW )=79.251 E(ELEC)=89.482 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=10.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3206.980 E(kin)=8636.046 temperature=474.723 | | Etotal =-11843.026 grad(E)=36.333 E(BOND)=3115.567 E(ANGL)=2396.032 | | E(DIHE)=2901.747 E(IMPR)=269.627 E(VDW )=458.905 E(ELEC)=-21103.761 | | E(HARM)=0.000 E(CDIH)=18.322 E(NCS )=0.000 E(NOE )=100.535 | | 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)=-3252.856 E(kin)=8631.489 temperature=474.473 | | Etotal =-11884.345 grad(E)=36.176 E(BOND)=3063.745 E(ANGL)=2426.688 | | E(DIHE)=2917.679 E(IMPR)=260.665 E(VDW )=572.852 E(ELEC)=-21244.244 | | E(HARM)=0.000 E(CDIH)=19.207 E(NCS )=0.000 E(NOE )=99.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.366 E(kin)=60.104 temperature=3.304 | | Etotal =64.208 grad(E)=0.343 E(BOND)=54.985 E(ANGL)=27.580 | | E(DIHE)=15.022 E(IMPR)=8.493 E(VDW )=66.467 E(ELEC)=91.332 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=10.455 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3266.075 E(kin)=8654.385 temperature=475.732 | | Etotal =-11920.460 grad(E)=36.216 E(BOND)=3070.489 E(ANGL)=2420.050 | | E(DIHE)=2912.004 E(IMPR)=260.639 E(VDW )=596.140 E(ELEC)=-21301.447 | | E(HARM)=0.000 E(CDIH)=19.561 E(NCS )=0.000 E(NOE )=102.102 | | 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 150 steps ----------------------- | E(kin)+E(total)=82.439 E(kin)=72.038 temperature=3.960 | | Etotal =75.677 grad(E)=0.373 E(BOND)=52.407 E(ANGL)=42.994 | | E(DIHE)=19.263 E(IMPR)=13.502 E(VDW )=77.012 E(ELEC)=98.766 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=10.805 | | 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 774119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3106.080 E(kin)=8712.889 temperature=478.948 | | Etotal =-11818.969 grad(E)=35.988 E(BOND)=3063.102 E(ANGL)=2404.319 | | E(DIHE)=2949.418 E(IMPR)=271.029 E(VDW )=558.753 E(ELEC)=-21173.397 | | E(HARM)=0.000 E(CDIH)=10.606 E(NCS )=0.000 E(NOE )=97.201 | | 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)=-3207.361 E(kin)=8630.301 temperature=474.408 | | Etotal =-11837.662 grad(E)=36.149 E(BOND)=3059.390 E(ANGL)=2449.679 | | E(DIHE)=2930.088 E(IMPR)=270.681 E(VDW )=517.882 E(ELEC)=-21183.310 | | E(HARM)=0.000 E(CDIH)=16.601 E(NCS )=0.000 E(NOE )=101.327 | | 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)=44.431 E(kin)=65.503 temperature=3.601 | | Etotal =81.261 grad(E)=0.268 E(BOND)=36.935 E(ANGL)=36.999 | | E(DIHE)=16.867 E(IMPR)=11.032 E(VDW )=46.665 E(ELEC)=42.771 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=8.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3251.396 E(kin)=8648.364 temperature=475.401 | | Etotal =-11899.761 grad(E)=36.199 E(BOND)=3067.715 E(ANGL)=2427.458 | | E(DIHE)=2916.525 E(IMPR)=263.150 E(VDW )=576.576 E(ELEC)=-21271.912 | | E(HARM)=0.000 E(CDIH)=18.821 E(NCS )=0.000 E(NOE )=101.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=78.975 E(kin)=71.229 temperature=3.915 | | Etotal =85.038 grad(E)=0.351 E(BOND)=49.235 E(ANGL)=43.511 | | E(DIHE)=20.267 E(IMPR)=13.641 E(VDW )=78.364 E(ELEC)=101.932 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=10.388 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/ps] : -0.01783 -0.01719 0.01722 ang. mom. [amu A/ps] :-211603.41220 66942.80663-182363.51828 kin. ener. [Kcal/mol] : 0.33187 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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)=-3615.597 E(kin)=8087.474 temperature=444.568 | | Etotal =-11703.071 grad(E)=35.524 E(BOND)=3006.408 E(ANGL)=2468.499 | | E(DIHE)=2949.418 E(IMPR)=379.440 E(VDW )=558.753 E(ELEC)=-21173.397 | | E(HARM)=0.000 E(CDIH)=10.606 E(NCS )=0.000 E(NOE )=97.201 | | 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 774631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4091.837 E(kin)=8244.244 temperature=453.186 | | Etotal =-12336.082 grad(E)=33.861 E(BOND)=2709.230 E(ANGL)=2272.691 | | E(DIHE)=2915.505 E(IMPR)=300.965 E(VDW )=562.309 E(ELEC)=-21193.150 | | E(HARM)=0.000 E(CDIH)=15.260 E(NCS )=0.000 E(NOE )=81.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3941.207 E(kin)=8244.370 temperature=453.193 | | Etotal =-12185.578 grad(E)=34.197 E(BOND)=2803.129 E(ANGL)=2299.006 | | E(DIHE)=2922.894 E(IMPR)=316.089 E(VDW )=546.384 E(ELEC)=-21189.009 | | E(HARM)=0.000 E(CDIH)=15.607 E(NCS )=0.000 E(NOE )=100.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.667 E(kin)=71.315 temperature=3.920 | | Etotal =122.831 grad(E)=0.289 E(BOND)=60.746 E(ANGL)=51.265 | | E(DIHE)=16.666 E(IMPR)=17.218 E(VDW )=21.450 E(ELEC)=54.336 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=11.185 | | 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 775418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4156.681 E(kin)=8201.780 temperature=450.852 | | Etotal =-12358.461 grad(E)=34.194 E(BOND)=2803.075 E(ANGL)=2245.134 | | E(DIHE)=2941.412 E(IMPR)=294.566 E(VDW )=588.565 E(ELEC)=-21343.444 | | E(HARM)=0.000 E(CDIH)=21.233 E(NCS )=0.000 E(NOE )=90.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4136.909 E(kin)=8194.846 temperature=450.471 | | Etotal =-12331.755 grad(E)=34.057 E(BOND)=2789.476 E(ANGL)=2264.768 | | E(DIHE)=2928.227 E(IMPR)=291.900 E(VDW )=607.712 E(ELEC)=-21318.822 | | E(HARM)=0.000 E(CDIH)=16.438 E(NCS )=0.000 E(NOE )=88.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.293 E(kin)=44.829 temperature=2.464 | | Etotal =54.470 grad(E)=0.245 E(BOND)=46.027 E(ANGL)=30.527 | | E(DIHE)=6.316 E(IMPR)=9.268 E(VDW )=52.715 E(ELEC)=81.425 | | E(HARM)=0.000 E(CDIH)=2.963 E(NCS )=0.000 E(NOE )=11.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4039.058 E(kin)=8219.608 temperature=451.832 | | Etotal =-12258.666 grad(E)=34.127 E(BOND)=2796.303 E(ANGL)=2281.887 | | E(DIHE)=2925.561 E(IMPR)=303.995 E(VDW )=577.048 E(ELEC)=-21253.916 | | E(HARM)=0.000 E(CDIH)=16.023 E(NCS )=0.000 E(NOE )=94.434 | | 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 100 steps ----------------------- | E(kin)+E(total)=144.752 E(kin)=64.505 temperature=3.546 | | Etotal =119.872 grad(E)=0.277 E(BOND)=54.322 E(ANGL)=45.531 | | E(DIHE)=12.882 E(IMPR)=18.370 E(VDW )=50.594 E(ELEC)=94.889 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=12.589 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4182.340 E(kin)=8257.185 temperature=453.897 | | Etotal =-12439.526 grad(E)=33.919 E(BOND)=2798.559 E(ANGL)=2204.337 | | E(DIHE)=2907.095 E(IMPR)=274.104 E(VDW )=598.711 E(ELEC)=-21343.268 | | E(HARM)=0.000 E(CDIH)=25.309 E(NCS )=0.000 E(NOE )=95.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4202.728 E(kin)=8191.050 temperature=450.262 | | Etotal =-12393.778 grad(E)=34.021 E(BOND)=2784.414 E(ANGL)=2224.715 | | E(DIHE)=2916.312 E(IMPR)=291.828 E(VDW )=548.034 E(ELEC)=-21274.403 | | E(HARM)=0.000 E(CDIH)=19.872 E(NCS )=0.000 E(NOE )=95.450 | | 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)=28.270 E(kin)=55.094 temperature=3.028 | | Etotal =61.083 grad(E)=0.374 E(BOND)=51.149 E(ANGL)=38.134 | | E(DIHE)=16.841 E(IMPR)=13.799 E(VDW )=54.819 E(ELEC)=51.957 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=8.756 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4093.615 E(kin)=8210.089 temperature=451.309 | | Etotal =-12303.703 grad(E)=34.092 E(BOND)=2792.340 E(ANGL)=2262.830 | | E(DIHE)=2922.478 E(IMPR)=299.939 E(VDW )=567.377 E(ELEC)=-21260.745 | | E(HARM)=0.000 E(CDIH)=17.306 E(NCS )=0.000 E(NOE )=94.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.085 E(kin)=62.984 temperature=3.462 | | Etotal =121.983 grad(E)=0.316 E(BOND)=53.579 E(ANGL)=50.923 | | E(DIHE)=14.972 E(IMPR)=17.926 E(VDW )=53.808 E(ELEC)=83.641 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=11.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4302.999 E(kin)=8102.020 temperature=445.368 | | Etotal =-12405.019 grad(E)=34.360 E(BOND)=2875.239 E(ANGL)=2244.386 | | E(DIHE)=2913.808 E(IMPR)=298.050 E(VDW )=734.233 E(ELEC)=-21579.859 | | E(HARM)=0.000 E(CDIH)=22.017 E(NCS )=0.000 E(NOE )=87.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4221.191 E(kin)=8198.041 temperature=450.646 | | Etotal =-12419.232 grad(E)=34.052 E(BOND)=2796.575 E(ANGL)=2231.849 | | E(DIHE)=2910.982 E(IMPR)=297.494 E(VDW )=691.618 E(ELEC)=-21461.398 | | E(HARM)=0.000 E(CDIH)=16.223 E(NCS )=0.000 E(NOE )=97.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.565 E(kin)=38.869 temperature=2.137 | | Etotal =62.733 grad(E)=0.212 E(BOND)=50.452 E(ANGL)=28.287 | | E(DIHE)=5.900 E(IMPR)=15.041 E(VDW )=52.208 E(ELEC)=96.622 | | E(HARM)=0.000 E(CDIH)=4.110 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4125.509 E(kin)=8207.077 temperature=451.143 | | Etotal =-12332.586 grad(E)=34.082 E(BOND)=2793.399 E(ANGL)=2255.085 | | E(DIHE)=2919.604 E(IMPR)=299.328 E(VDW )=598.437 E(ELEC)=-21310.908 | | E(HARM)=0.000 E(CDIH)=17.035 E(NCS )=0.000 E(NOE )=95.436 | | 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 200 steps ----------------------- | E(kin)+E(total)=136.709 E(kin)=58.139 temperature=3.196 | | Etotal =121.022 grad(E)=0.294 E(BOND)=52.846 E(ANGL)=48.217 | | E(DIHE)=14.199 E(IMPR)=17.282 E(VDW )=75.810 E(ELEC)=123.003 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=10.608 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/ps] : 0.07507 0.00329 0.04140 ang. mom. [amu A/ps] : 105266.70420 14325.24273 318746.03682 kin. ener. [Kcal/mol] : 2.68372 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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)=-4678.186 E(kin)=7600.121 temperature=417.779 | | Etotal =-12278.307 grad(E)=33.995 E(BOND)=2825.150 E(ANGL)=2301.967 | | E(DIHE)=2913.808 E(IMPR)=417.270 E(VDW )=734.233 E(ELEC)=-21579.859 | | E(HARM)=0.000 E(CDIH)=22.017 E(NCS )=0.000 E(NOE )=87.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5069.388 E(kin)=7837.890 temperature=430.849 | | Etotal =-12907.278 grad(E)=32.711 E(BOND)=2579.149 E(ANGL)=2059.924 | | E(DIHE)=2897.946 E(IMPR)=327.188 E(VDW )=570.938 E(ELEC)=-21459.991 | | E(HARM)=0.000 E(CDIH)=26.010 E(NCS )=0.000 E(NOE )=91.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4908.543 E(kin)=7782.802 temperature=427.821 | | Etotal =-12691.344 grad(E)=33.218 E(BOND)=2674.650 E(ANGL)=2174.051 | | E(DIHE)=2894.045 E(IMPR)=346.291 E(VDW )=649.833 E(ELEC)=-21540.806 | | E(HARM)=0.000 E(CDIH)=15.696 E(NCS )=0.000 E(NOE )=94.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.427 E(kin)=58.364 temperature=3.208 | | Etotal =131.645 grad(E)=0.243 E(BOND)=55.796 E(ANGL)=51.745 | | E(DIHE)=8.019 E(IMPR)=27.122 E(VDW )=68.240 E(ELEC)=49.417 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=7.256 | | 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 776286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5043.117 E(kin)=7774.674 temperature=427.374 | | Etotal =-12817.791 grad(E)=33.055 E(BOND)=2673.887 E(ANGL)=2070.883 | | E(DIHE)=2900.962 E(IMPR)=303.277 E(VDW )=695.544 E(ELEC)=-21562.669 | | E(HARM)=0.000 E(CDIH)=17.809 E(NCS )=0.000 E(NOE )=82.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5092.055 E(kin)=7728.043 temperature=424.811 | | Etotal =-12820.098 grad(E)=33.018 E(BOND)=2654.310 E(ANGL)=2126.385 | | E(DIHE)=2896.058 E(IMPR)=316.512 E(VDW )=601.491 E(ELEC)=-21523.074 | | E(HARM)=0.000 E(CDIH)=15.414 E(NCS )=0.000 E(NOE )=92.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.572 E(kin)=54.062 temperature=2.972 | | Etotal =63.297 grad(E)=0.201 E(BOND)=52.928 E(ANGL)=43.337 | | E(DIHE)=14.172 E(IMPR)=11.850 E(VDW )=53.705 E(ELEC)=45.388 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=7.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5000.299 E(kin)=7755.422 temperature=426.316 | | Etotal =-12755.721 grad(E)=33.118 E(BOND)=2664.480 E(ANGL)=2150.218 | | E(DIHE)=2895.052 E(IMPR)=331.402 E(VDW )=625.662 E(ELEC)=-21531.940 | | E(HARM)=0.000 E(CDIH)=15.555 E(NCS )=0.000 E(NOE )=93.851 | | 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)=136.405 E(kin)=62.563 temperature=3.439 | | Etotal =121.708 grad(E)=0.244 E(BOND)=55.324 E(ANGL)=53.347 | | E(DIHE)=11.558 E(IMPR)=25.685 E(VDW )=65.990 E(ELEC)=48.266 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=7.392 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5091.325 E(kin)=7777.190 temperature=427.512 | | Etotal =-12868.515 grad(E)=32.891 E(BOND)=2616.415 E(ANGL)=2059.507 | | E(DIHE)=2886.726 E(IMPR)=307.175 E(VDW )=586.112 E(ELEC)=-21414.715 | | E(HARM)=0.000 E(CDIH)=11.041 E(NCS )=0.000 E(NOE )=79.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5071.586 E(kin)=7736.596 temperature=425.281 | | Etotal =-12808.182 grad(E)=33.073 E(BOND)=2664.248 E(ANGL)=2097.233 | | E(DIHE)=2894.928 E(IMPR)=305.601 E(VDW )=628.617 E(ELEC)=-21502.165 | | E(HARM)=0.000 E(CDIH)=15.517 E(NCS )=0.000 E(NOE )=87.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.851 E(kin)=44.124 temperature=2.425 | | Etotal =46.079 grad(E)=0.156 E(BOND)=37.316 E(ANGL)=36.354 | | E(DIHE)=10.450 E(IMPR)=5.138 E(VDW )=43.433 E(ELEC)=50.086 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=5.107 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5024.061 E(kin)=7749.147 temperature=425.971 | | Etotal =-12773.208 grad(E)=33.103 E(BOND)=2664.403 E(ANGL)=2132.556 | | E(DIHE)=2895.010 E(IMPR)=322.801 E(VDW )=626.647 E(ELEC)=-21522.015 | | E(HARM)=0.000 E(CDIH)=15.543 E(NCS )=0.000 E(NOE )=91.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.079 E(kin)=57.768 temperature=3.176 | | Etotal =105.804 grad(E)=0.220 E(BOND)=50.047 E(ANGL)=54.421 | | E(DIHE)=11.201 E(IMPR)=24.424 E(VDW )=59.446 E(ELEC)=50.856 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=7.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5124.425 E(kin)=7655.128 temperature=420.802 | | Etotal =-12779.552 grad(E)=33.628 E(BOND)=2698.857 E(ANGL)=2158.228 | | E(DIHE)=2897.224 E(IMPR)=342.167 E(VDW )=675.348 E(ELEC)=-21670.644 | | E(HARM)=0.000 E(CDIH)=26.795 E(NCS )=0.000 E(NOE )=92.473 | | 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)=-5079.600 E(kin)=7735.522 temperature=425.222 | | Etotal =-12815.122 grad(E)=33.040 E(BOND)=2658.105 E(ANGL)=2109.272 | | E(DIHE)=2911.753 E(IMPR)=308.318 E(VDW )=629.254 E(ELEC)=-21542.107 | | E(HARM)=0.000 E(CDIH)=16.220 E(NCS )=0.000 E(NOE )=94.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.495 E(kin)=54.131 temperature=2.976 | | Etotal =58.442 grad(E)=0.344 E(BOND)=51.394 E(ANGL)=36.007 | | E(DIHE)=11.361 E(IMPR)=10.145 E(VDW )=52.574 E(ELEC)=86.412 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=8.698 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5037.946 E(kin)=7745.741 temperature=425.783 | | Etotal =-12783.687 grad(E)=33.087 E(BOND)=2662.828 E(ANGL)=2126.735 | | E(DIHE)=2899.196 E(IMPR)=319.181 E(VDW )=627.299 E(ELEC)=-21527.038 | | E(HARM)=0.000 E(CDIH)=15.712 E(NCS )=0.000 E(NOE )=92.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.532 E(kin)=57.186 temperature=3.144 | | Etotal =97.873 grad(E)=0.258 E(BOND)=50.460 E(ANGL)=51.449 | | E(DIHE)=13.376 E(IMPR)=22.638 E(VDW )=57.816 E(ELEC)=62.307 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=7.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/ps] : -0.02924 0.04314 -0.00637 ang. mom. [amu A/ps] :-150698.11900 -1874.61836-156891.66892 kin. ener. [Kcal/mol] : 1.00538 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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)=-5289.542 E(kin)=7341.810 temperature=403.579 | | Etotal =-12631.352 grad(E)=33.392 E(BOND)=2654.076 E(ANGL)=2214.342 | | E(DIHE)=2897.224 E(IMPR)=479.034 E(VDW )=675.348 E(ELEC)=-21670.644 | | E(HARM)=0.000 E(CDIH)=26.795 E(NCS )=0.000 E(NOE )=92.473 | | 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 775803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5984.285 E(kin)=7305.280 temperature=401.571 | | Etotal =-13289.565 grad(E)=31.965 E(BOND)=2487.118 E(ANGL)=1972.371 | | E(DIHE)=2912.077 E(IMPR)=322.643 E(VDW )=598.945 E(ELEC)=-21691.065 | | E(HARM)=0.000 E(CDIH)=19.945 E(NCS )=0.000 E(NOE )=88.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5732.023 E(kin)=7360.276 temperature=404.594 | | Etotal =-13092.299 grad(E)=32.209 E(BOND)=2536.931 E(ANGL)=2006.541 | | E(DIHE)=2898.207 E(IMPR)=347.504 E(VDW )=628.659 E(ELEC)=-21620.909 | | E(HARM)=0.000 E(CDIH)=15.337 E(NCS )=0.000 E(NOE )=95.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=179.248 E(kin)=70.630 temperature=3.883 | | Etotal =143.635 grad(E)=0.281 E(BOND)=52.478 E(ANGL)=53.578 | | E(DIHE)=7.212 E(IMPR)=33.316 E(VDW )=67.232 E(ELEC)=52.019 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=9.211 | | 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 776865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6142.261 E(kin)=7287.362 temperature=400.586 | | Etotal =-13429.623 grad(E)=31.860 E(BOND)=2534.976 E(ANGL)=1935.787 | | E(DIHE)=2887.530 E(IMPR)=302.428 E(VDW )=656.910 E(ELEC)=-21862.442 | | E(HARM)=0.000 E(CDIH)=21.783 E(NCS )=0.000 E(NOE )=93.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6064.897 E(kin)=7295.310 temperature=401.023 | | Etotal =-13360.207 grad(E)=31.863 E(BOND)=2506.306 E(ANGL)=1953.908 | | E(DIHE)=2898.314 E(IMPR)=309.064 E(VDW )=640.252 E(ELEC)=-21780.837 | | E(HARM)=0.000 E(CDIH)=15.644 E(NCS )=0.000 E(NOE )=97.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.229 E(kin)=46.512 temperature=2.557 | | Etotal =72.062 grad(E)=0.227 E(BOND)=41.925 E(ANGL)=39.664 | | E(DIHE)=10.419 E(IMPR)=7.880 E(VDW )=20.107 E(ELEC)=42.530 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=5.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5898.460 E(kin)=7327.793 temperature=402.809 | | Etotal =-13226.253 grad(E)=32.036 E(BOND)=2521.618 E(ANGL)=1980.225 | | E(DIHE)=2898.260 E(IMPR)=328.284 E(VDW )=634.455 E(ELEC)=-21700.873 | | E(HARM)=0.000 E(CDIH)=15.490 E(NCS )=0.000 E(NOE )=96.286 | | 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 100 steps ----------------------- | E(kin)+E(total)=213.082 E(kin)=68.053 temperature=3.741 | | Etotal =175.658 grad(E)=0.308 E(BOND)=49.903 E(ANGL)=53.986 | | E(DIHE)=8.961 E(IMPR)=30.910 E(VDW )=49.958 E(ELEC)=93.014 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=7.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6314.497 E(kin)=7250.303 temperature=398.549 | | Etotal =-13564.800 grad(E)=31.733 E(BOND)=2487.825 E(ANGL)=2001.017 | | E(DIHE)=2882.409 E(IMPR)=291.651 E(VDW )=752.052 E(ELEC)=-22077.963 | | E(HARM)=0.000 E(CDIH)=14.691 E(NCS )=0.000 E(NOE )=83.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6209.200 E(kin)=7297.488 temperature=401.143 | | Etotal =-13506.688 grad(E)=31.725 E(BOND)=2497.802 E(ANGL)=1936.665 | | E(DIHE)=2892.327 E(IMPR)=305.532 E(VDW )=721.003 E(ELEC)=-21965.228 | | E(HARM)=0.000 E(CDIH)=16.045 E(NCS )=0.000 E(NOE )=89.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.487 E(kin)=40.595 temperature=2.232 | | Etotal =61.956 grad(E)=0.168 E(BOND)=27.621 E(ANGL)=38.568 | | E(DIHE)=7.616 E(IMPR)=13.948 E(VDW )=35.517 E(ELEC)=62.261 | | E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=5.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6002.040 E(kin)=7317.691 temperature=402.254 | | Etotal =-13319.732 grad(E)=31.933 E(BOND)=2513.680 E(ANGL)=1965.705 | | E(DIHE)=2896.283 E(IMPR)=320.700 E(VDW )=663.304 E(ELEC)=-21788.991 | | E(HARM)=0.000 E(CDIH)=15.675 E(NCS )=0.000 E(NOE )=93.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=228.754 E(kin)=61.975 temperature=3.407 | | Etotal =198.309 grad(E)=0.307 E(BOND)=45.172 E(ANGL)=53.484 | | E(DIHE)=8.982 E(IMPR)=28.580 E(VDW )=61.229 E(ELEC)=150.298 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=7.697 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 780531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6221.591 E(kin)=7313.125 temperature=402.002 | | Etotal =-13534.715 grad(E)=31.632 E(BOND)=2461.322 E(ANGL)=1997.786 | | E(DIHE)=2886.368 E(IMPR)=322.359 E(VDW )=753.208 E(ELEC)=-22066.224 | | E(HARM)=0.000 E(CDIH)=14.875 E(NCS )=0.000 E(NOE )=95.591 | | 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)=-6268.681 E(kin)=7266.950 temperature=399.464 | | Etotal =-13535.631 grad(E)=31.641 E(BOND)=2496.530 E(ANGL)=1949.340 | | E(DIHE)=2890.335 E(IMPR)=314.001 E(VDW )=811.850 E(ELEC)=-22104.744 | | E(HARM)=0.000 E(CDIH)=16.835 E(NCS )=0.000 E(NOE )=90.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.272 E(kin)=47.067 temperature=2.587 | | Etotal =61.830 grad(E)=0.298 E(BOND)=34.356 E(ANGL)=46.171 | | E(DIHE)=9.838 E(IMPR)=8.850 E(VDW )=51.457 E(ELEC)=45.095 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=3.203 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6068.700 E(kin)=7305.006 temperature=401.556 | | Etotal =-13373.706 grad(E)=31.860 E(BOND)=2509.392 E(ANGL)=1961.614 | | E(DIHE)=2894.796 E(IMPR)=319.025 E(VDW )=700.441 E(ELEC)=-21867.929 | | E(HARM)=0.000 E(CDIH)=15.965 E(NCS )=0.000 E(NOE )=92.990 | | 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)=230.316 E(kin)=62.588 temperature=3.440 | | Etotal =197.966 grad(E)=0.330 E(BOND)=43.366 E(ANGL)=52.235 | | E(DIHE)=9.557 E(IMPR)=25.311 E(VDW )=87.241 E(ELEC)=190.116 | | E(HARM)=0.000 E(CDIH)=4.166 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/ps] : 0.05186 -0.01893 0.02052 ang. mom. [amu A/ps] : -21736.90326-255590.42054 179489.15587 kin. ener. [Kcal/mol] : 1.26494 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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)=-6541.726 E(kin)=6848.465 temperature=376.460 | | Etotal =-13390.192 grad(E)=31.491 E(BOND)=2423.485 E(ANGL)=2051.203 | | E(DIHE)=2886.368 E(IMPR)=451.302 E(VDW )=753.208 E(ELEC)=-22066.224 | | E(HARM)=0.000 E(CDIH)=14.875 E(NCS )=0.000 E(NOE )=95.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7064.167 E(kin)=6843.128 temperature=376.167 | | Etotal =-13907.294 grad(E)=30.615 E(BOND)=2303.677 E(ANGL)=1861.758 | | E(DIHE)=2906.415 E(IMPR)=323.342 E(VDW )=639.013 E(ELEC)=-22046.981 | | E(HARM)=0.000 E(CDIH)=14.621 E(NCS )=0.000 E(NOE )=90.862 | | 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)=-6876.645 E(kin)=6885.463 temperature=378.494 | | Etotal =-13762.108 grad(E)=30.679 E(BOND)=2350.821 E(ANGL)=1864.683 | | E(DIHE)=2894.856 E(IMPR)=349.076 E(VDW )=707.550 E(ELEC)=-22039.518 | | E(HARM)=0.000 E(CDIH)=16.454 E(NCS )=0.000 E(NOE )=93.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.554 E(kin)=50.059 temperature=2.752 | | Etotal =126.251 grad(E)=0.239 E(BOND)=48.175 E(ANGL)=49.994 | | E(DIHE)=7.739 E(IMPR)=34.865 E(VDW )=35.012 E(ELEC)=44.328 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=4.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7198.679 E(kin)=6853.746 temperature=376.750 | | Etotal =-14052.425 grad(E)=30.323 E(BOND)=2249.289 E(ANGL)=1826.182 | | E(DIHE)=2890.840 E(IMPR)=322.070 E(VDW )=775.469 E(ELEC)=-22211.435 | | E(HARM)=0.000 E(CDIH)=16.499 E(NCS )=0.000 E(NOE )=78.662 | | 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)=-7170.059 E(kin)=6838.085 temperature=375.890 | | Etotal =-14008.144 grad(E)=30.383 E(BOND)=2320.686 E(ANGL)=1824.037 | | E(DIHE)=2895.189 E(IMPR)=328.483 E(VDW )=716.595 E(ELEC)=-22196.544 | | E(HARM)=0.000 E(CDIH)=13.906 E(NCS )=0.000 E(NOE )=89.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.573 E(kin)=44.510 temperature=2.447 | | Etotal =56.084 grad(E)=0.180 E(BOND)=46.595 E(ANGL)=24.454 | | E(DIHE)=5.832 E(IMPR)=11.470 E(VDW )=37.313 E(ELEC)=76.559 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=5.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7023.352 E(kin)=6861.774 temperature=377.192 | | Etotal =-13885.126 grad(E)=30.531 E(BOND)=2335.753 E(ANGL)=1844.360 | | E(DIHE)=2895.023 E(IMPR)=338.779 E(VDW )=712.073 E(ELEC)=-22118.031 | | E(HARM)=0.000 E(CDIH)=15.180 E(NCS )=0.000 E(NOE )=91.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.712 E(kin)=52.959 temperature=2.911 | | Etotal =157.085 grad(E)=0.258 E(BOND)=49.729 E(ANGL)=44.291 | | E(DIHE)=6.854 E(IMPR)=27.921 E(VDW )=36.463 E(ELEC)=100.386 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=5.560 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 785260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7127.085 E(kin)=6845.426 temperature=376.293 | | Etotal =-13972.511 grad(E)=30.501 E(BOND)=2267.239 E(ANGL)=1861.420 | | E(DIHE)=2894.591 E(IMPR)=321.406 E(VDW )=775.243 E(ELEC)=-22199.543 | | E(HARM)=0.000 E(CDIH)=12.828 E(NCS )=0.000 E(NOE )=94.305 | | 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)=-7168.006 E(kin)=6813.647 temperature=374.546 | | Etotal =-13981.653 grad(E)=30.398 E(BOND)=2324.817 E(ANGL)=1836.876 | | E(DIHE)=2904.370 E(IMPR)=320.833 E(VDW )=785.080 E(ELEC)=-22260.789 | | E(HARM)=0.000 E(CDIH)=16.790 E(NCS )=0.000 E(NOE )=90.371 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.322 E(kin)=30.470 temperature=1.675 | | Etotal =36.765 grad(E)=0.114 E(BOND)=55.568 E(ANGL)=25.321 | | E(DIHE)=6.014 E(IMPR)=11.206 E(VDW )=10.640 E(ELEC)=38.988 | | E(HARM)=0.000 E(CDIH)=3.425 E(NCS )=0.000 E(NOE )=8.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7071.570 E(kin)=6845.732 temperature=376.310 | | Etotal =-13917.302 grad(E)=30.487 E(BOND)=2332.108 E(ANGL)=1841.865 | | E(DIHE)=2898.139 E(IMPR)=332.797 E(VDW )=736.408 E(ELEC)=-22165.617 | | E(HARM)=0.000 E(CDIH)=15.717 E(NCS )=0.000 E(NOE )=91.281 | | 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 150 steps ----------------------- | E(kin)+E(total)=166.902 E(kin)=51.903 temperature=2.853 | | Etotal =137.737 grad(E)=0.229 E(BOND)=52.005 E(ANGL)=39.166 | | E(DIHE)=7.924 E(IMPR)=25.162 E(VDW )=45.919 E(ELEC)=108.415 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=6.648 | | 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 787579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7328.713 E(kin)=6804.416 temperature=374.039 | | Etotal =-14133.130 grad(E)=30.599 E(BOND)=2258.013 E(ANGL)=1870.219 | | E(DIHE)=2880.525 E(IMPR)=353.283 E(VDW )=784.276 E(ELEC)=-22376.912 | | E(HARM)=0.000 E(CDIH)=13.643 E(NCS )=0.000 E(NOE )=83.825 | | 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)=-7264.565 E(kin)=6846.226 temperature=376.337 | | Etotal =-14110.791 grad(E)=30.337 E(BOND)=2327.170 E(ANGL)=1826.194 | | E(DIHE)=2888.570 E(IMPR)=317.453 E(VDW )=783.581 E(ELEC)=-22361.063 | | E(HARM)=0.000 E(CDIH)=14.166 E(NCS )=0.000 E(NOE )=93.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.152 E(kin)=38.196 temperature=2.100 | | Etotal =66.558 grad(E)=0.204 E(BOND)=50.576 E(ANGL)=32.981 | | E(DIHE)=8.902 E(IMPR)=12.722 E(VDW )=12.007 E(ELEC)=70.229 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=3.124 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7119.819 E(kin)=6845.855 temperature=376.317 | | Etotal =-13965.674 grad(E)=30.449 E(BOND)=2330.874 E(ANGL)=1837.947 | | E(DIHE)=2895.746 E(IMPR)=328.961 E(VDW )=748.201 E(ELEC)=-22214.479 | | E(HARM)=0.000 E(CDIH)=15.329 E(NCS )=0.000 E(NOE )=91.746 | | 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 200 steps ----------------------- | E(kin)+E(total)=170.504 E(kin)=48.839 temperature=2.685 | | Etotal =149.519 grad(E)=0.232 E(BOND)=51.695 E(ANGL)=38.321 | | E(DIHE)=9.169 E(IMPR)=23.653 E(VDW )=45.107 E(ELEC)=131.190 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=6.020 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/ps] : -0.03073 0.01944 -0.01825 ang. mom. [amu A/ps] : 334537.90616 78445.81044 2904.08143 kin. ener. [Kcal/mol] : 0.60369 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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)=-7595.500 E(kin)=6382.270 temperature=350.833 | | Etotal =-13977.770 grad(E)=30.530 E(BOND)=2222.291 E(ANGL)=1919.986 | | E(DIHE)=2880.525 E(IMPR)=494.596 E(VDW )=784.276 E(ELEC)=-22376.912 | | E(HARM)=0.000 E(CDIH)=13.643 E(NCS )=0.000 E(NOE )=83.825 | | 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 788957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8020.539 E(kin)=6397.961 temperature=351.696 | | Etotal =-14418.499 grad(E)=29.461 E(BOND)=2179.163 E(ANGL)=1736.468 | | E(DIHE)=2884.890 E(IMPR)=310.604 E(VDW )=701.599 E(ELEC)=-22340.858 | | E(HARM)=0.000 E(CDIH)=13.657 E(NCS )=0.000 E(NOE )=95.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7900.340 E(kin)=6418.731 temperature=352.838 | | Etotal =-14319.071 grad(E)=29.584 E(BOND)=2246.702 E(ANGL)=1759.157 | | E(DIHE)=2893.070 E(IMPR)=336.229 E(VDW )=722.842 E(ELEC)=-22388.726 | | E(HARM)=0.000 E(CDIH)=16.656 E(NCS )=0.000 E(NOE )=95.000 | | 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)=135.138 E(kin)=54.240 temperature=2.982 | | Etotal =106.789 grad(E)=0.291 E(BOND)=41.149 E(ANGL)=42.817 | | E(DIHE)=11.212 E(IMPR)=41.916 E(VDW )=37.166 E(ELEC)=50.723 | | E(HARM)=0.000 E(CDIH)=3.649 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 789008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8082.071 E(kin)=6360.813 temperature=349.654 | | Etotal =-14442.884 grad(E)=29.155 E(BOND)=2184.954 E(ANGL)=1762.118 | | E(DIHE)=2910.937 E(IMPR)=299.246 E(VDW )=788.002 E(ELEC)=-22488.208 | | E(HARM)=0.000 E(CDIH)=19.930 E(NCS )=0.000 E(NOE )=80.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8082.786 E(kin)=6373.009 temperature=350.324 | | Etotal =-14455.795 grad(E)=29.351 E(BOND)=2221.075 E(ANGL)=1734.322 | | E(DIHE)=2899.721 E(IMPR)=306.821 E(VDW )=768.380 E(ELEC)=-22490.687 | | E(HARM)=0.000 E(CDIH)=12.619 E(NCS )=0.000 E(NOE )=91.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.264 E(kin)=32.252 temperature=1.773 | | Etotal =30.748 grad(E)=0.200 E(BOND)=43.968 E(ANGL)=28.711 | | E(DIHE)=10.123 E(IMPR)=9.695 E(VDW )=46.123 E(ELEC)=85.206 | | E(HARM)=0.000 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=6.492 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7991.563 E(kin)=6395.870 temperature=351.581 | | Etotal =-14387.433 grad(E)=29.468 E(BOND)=2233.888 E(ANGL)=1746.740 | | E(DIHE)=2896.395 E(IMPR)=321.525 E(VDW )=745.611 E(ELEC)=-22439.707 | | E(HARM)=0.000 E(CDIH)=14.637 E(NCS )=0.000 E(NOE )=93.477 | | 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 100 steps ----------------------- | E(kin)+E(total)=132.809 E(kin)=50.137 temperature=2.756 | | Etotal =104.154 grad(E)=0.276 E(BOND)=44.468 E(ANGL)=38.510 | | E(DIHE)=11.187 E(IMPR)=33.789 E(VDW )=47.673 E(ELEC)=86.692 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=5.351 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 789789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8224.648 E(kin)=6394.496 temperature=351.505 | | Etotal =-14619.144 grad(E)=29.107 E(BOND)=2192.771 E(ANGL)=1735.843 | | E(DIHE)=2915.725 E(IMPR)=283.409 E(VDW )=784.863 E(ELEC)=-22646.068 | | E(HARM)=0.000 E(CDIH)=19.076 E(NCS )=0.000 E(NOE )=95.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8138.603 E(kin)=6385.393 temperature=351.005 | | Etotal =-14523.996 grad(E)=29.259 E(BOND)=2221.300 E(ANGL)=1735.854 | | E(DIHE)=2899.842 E(IMPR)=321.087 E(VDW )=784.067 E(ELEC)=-22596.783 | | E(HARM)=0.000 E(CDIH)=14.444 E(NCS )=0.000 E(NOE )=96.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.110 E(kin)=35.926 temperature=1.975 | | Etotal =76.769 grad(E)=0.219 E(BOND)=41.497 E(ANGL)=28.130 | | E(DIHE)=6.052 E(IMPR)=14.534 E(VDW )=22.351 E(ELEC)=66.397 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=6.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8040.576 E(kin)=6392.378 temperature=351.389 | | Etotal =-14432.954 grad(E)=29.398 E(BOND)=2229.692 E(ANGL)=1743.111 | | E(DIHE)=2897.544 E(IMPR)=321.379 E(VDW )=758.430 E(ELEC)=-22492.065 | | E(HARM)=0.000 E(CDIH)=14.573 E(NCS )=0.000 E(NOE )=94.382 | | 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 150 steps ----------------------- | E(kin)+E(total)=134.240 E(kin)=46.157 temperature=2.537 | | Etotal =115.503 grad(E)=0.276 E(BOND)=43.903 E(ANGL)=35.760 | | E(DIHE)=9.914 E(IMPR)=28.837 E(VDW )=44.836 E(ELEC)=109.374 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=5.917 | | 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 792002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8252.186 E(kin)=6347.542 temperature=348.924 | | Etotal =-14599.728 grad(E)=29.520 E(BOND)=2217.440 E(ANGL)=1779.174 | | E(DIHE)=2891.338 E(IMPR)=312.124 E(VDW )=818.124 E(ELEC)=-22723.836 | | E(HARM)=0.000 E(CDIH)=10.104 E(NCS )=0.000 E(NOE )=95.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8267.369 E(kin)=6371.111 temperature=350.220 | | Etotal =-14638.480 grad(E)=29.122 E(BOND)=2211.232 E(ANGL)=1727.105 | | E(DIHE)=2888.389 E(IMPR)=323.288 E(VDW )=782.037 E(ELEC)=-22679.098 | | E(HARM)=0.000 E(CDIH)=14.974 E(NCS )=0.000 E(NOE )=93.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.377 E(kin)=38.493 temperature=2.116 | | Etotal =40.988 grad(E)=0.256 E(BOND)=44.807 E(ANGL)=31.269 | | E(DIHE)=12.570 E(IMPR)=21.813 E(VDW )=26.482 E(ELEC)=55.128 | | E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=7.792 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8097.274 E(kin)=6387.061 temperature=351.097 | | Etotal =-14484.335 grad(E)=29.329 E(BOND)=2225.077 E(ANGL)=1739.110 | | E(DIHE)=2895.255 E(IMPR)=321.856 E(VDW )=764.332 E(ELEC)=-22538.824 | | E(HARM)=0.000 E(CDIH)=14.673 E(NCS )=0.000 E(NOE )=94.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.593 E(kin)=45.311 temperature=2.491 | | Etotal =135.447 grad(E)=0.297 E(BOND)=44.849 E(ANGL)=35.377 | | E(DIHE)=11.355 E(IMPR)=27.264 E(VDW )=42.280 E(ELEC)=127.635 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=6.447 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/ps] : -0.09251 0.00335 0.01499 ang. mom. [amu A/ps] : 118314.44590 -89010.11810 -9598.39032 kin. ener. [Kcal/mol] : 3.20694 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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)=-8481.027 E(kin)=5978.891 temperature=328.660 | | Etotal =-14459.918 grad(E)=29.528 E(BOND)=2181.826 E(ANGL)=1829.747 | | E(DIHE)=2891.338 E(IMPR)=436.974 E(VDW )=818.124 E(ELEC)=-22723.836 | | E(HARM)=0.000 E(CDIH)=10.104 E(NCS )=0.000 E(NOE )=95.805 | | 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 793580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9159.251 E(kin)=5974.169 temperature=328.400 | | Etotal =-15133.420 grad(E)=27.942 E(BOND)=2055.553 E(ANGL)=1567.815 | | E(DIHE)=2901.559 E(IMPR)=304.292 E(VDW )=792.425 E(ELEC)=-22874.395 | | E(HARM)=0.000 E(CDIH)=17.000 E(NCS )=0.000 E(NOE )=102.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8901.834 E(kin)=5994.583 temperature=329.522 | | Etotal =-14896.417 grad(E)=28.430 E(BOND)=2115.531 E(ANGL)=1663.277 | | E(DIHE)=2901.683 E(IMPR)=327.678 E(VDW )=812.060 E(ELEC)=-22826.090 | | E(HARM)=0.000 E(CDIH)=13.317 E(NCS )=0.000 E(NOE )=96.128 | | 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 50 steps ----------------------- | E(kin)+E(total)=189.288 E(kin)=55.200 temperature=3.034 | | Etotal =160.208 grad(E)=0.348 E(BOND)=49.305 E(ANGL)=49.345 | | E(DIHE)=6.570 E(IMPR)=32.658 E(VDW )=24.568 E(ELEC)=87.061 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=7.091 | | 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 793473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9216.452 E(kin)=5945.154 temperature=326.805 | | Etotal =-15161.606 grad(E)=28.104 E(BOND)=2030.645 E(ANGL)=1615.801 | | E(DIHE)=2905.411 E(IMPR)=303.885 E(VDW )=804.715 E(ELEC)=-22918.805 | | E(HARM)=0.000 E(CDIH)=11.491 E(NCS )=0.000 E(NOE )=85.252 | | 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)=-9189.550 E(kin)=5918.592 temperature=325.345 | | Etotal =-15108.142 grad(E)=28.084 E(BOND)=2072.593 E(ANGL)=1623.053 | | E(DIHE)=2900.840 E(IMPR)=315.287 E(VDW )=796.507 E(ELEC)=-22922.784 | | E(HARM)=0.000 E(CDIH)=12.822 E(NCS )=0.000 E(NOE )=93.541 | | 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)=16.325 E(kin)=33.368 temperature=1.834 | | Etotal =35.738 grad(E)=0.156 E(BOND)=34.029 E(ANGL)=24.917 | | E(DIHE)=5.736 E(IMPR)=15.078 E(VDW )=30.980 E(ELEC)=56.467 | | E(HARM)=0.000 E(CDIH)=3.370 E(NCS )=0.000 E(NOE )=10.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9045.692 E(kin)=5956.588 temperature=327.434 | | Etotal =-15002.279 grad(E)=28.257 E(BOND)=2094.062 E(ANGL)=1643.165 | | E(DIHE)=2901.261 E(IMPR)=321.482 E(VDW )=804.283 E(ELEC)=-22874.437 | | E(HARM)=0.000 E(CDIH)=13.070 E(NCS )=0.000 E(NOE )=94.834 | | 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 100 steps ----------------------- | E(kin)+E(total)=196.833 E(kin)=59.362 temperature=3.263 | | Etotal =157.095 grad(E)=0.320 E(BOND)=47.491 E(ANGL)=43.959 | | E(DIHE)=6.181 E(IMPR)=26.179 E(VDW )=29.020 E(ELEC)=87.872 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=9.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9333.332 E(kin)=5895.958 temperature=324.101 | | Etotal =-15229.290 grad(E)=28.069 E(BOND)=2053.370 E(ANGL)=1614.606 | | E(DIHE)=2876.056 E(IMPR)=307.773 E(VDW )=878.503 E(ELEC)=-23072.262 | | E(HARM)=0.000 E(CDIH)=12.558 E(NCS )=0.000 E(NOE )=100.106 | | 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)=-9263.906 E(kin)=5926.523 temperature=325.781 | | Etotal =-15190.430 grad(E)=27.984 E(BOND)=2072.080 E(ANGL)=1595.045 | | E(DIHE)=2901.598 E(IMPR)=304.773 E(VDW )=834.322 E(ELEC)=-23004.253 | | E(HARM)=0.000 E(CDIH)=13.353 E(NCS )=0.000 E(NOE )=92.652 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.891 E(kin)=27.556 temperature=1.515 | | Etotal =48.494 grad(E)=0.148 E(BOND)=33.148 E(ANGL)=24.027 | | E(DIHE)=9.240 E(IMPR)=9.986 E(VDW )=17.635 E(ELEC)=37.499 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=5.826 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9118.430 E(kin)=5946.566 temperature=326.883 | | Etotal =-15064.996 grad(E)=28.166 E(BOND)=2086.735 E(ANGL)=1627.125 | | E(DIHE)=2901.374 E(IMPR)=315.913 E(VDW )=814.296 E(ELEC)=-22917.709 | | E(HARM)=0.000 E(CDIH)=13.164 E(NCS )=0.000 E(NOE )=94.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=191.937 E(kin)=52.945 temperature=2.910 | | Etotal =158.440 grad(E)=0.304 E(BOND)=44.466 E(ANGL)=44.668 | | E(DIHE)=7.345 E(IMPR)=23.498 E(VDW )=29.421 E(ELEC)=96.754 | | E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=8.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9334.209 E(kin)=5965.051 temperature=327.899 | | Etotal =-15299.260 grad(E)=27.786 E(BOND)=2063.927 E(ANGL)=1617.729 | | E(DIHE)=2890.006 E(IMPR)=291.071 E(VDW )=867.122 E(ELEC)=-23129.163 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=96.000 | | 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)=-9324.334 E(kin)=5913.266 temperature=325.052 | | Etotal =-15237.600 grad(E)=27.904 E(BOND)=2065.337 E(ANGL)=1603.753 | | E(DIHE)=2893.189 E(IMPR)=308.370 E(VDW )=864.431 E(ELEC)=-23085.198 | | E(HARM)=0.000 E(CDIH)=14.392 E(NCS )=0.000 E(NOE )=98.126 | | 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)=18.382 E(kin)=35.078 temperature=1.928 | | Etotal =37.758 grad(E)=0.189 E(BOND)=27.510 E(ANGL)=28.569 | | E(DIHE)=8.985 E(IMPR)=14.814 E(VDW )=20.467 E(ELEC)=29.167 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=6.093 | | 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)=-9169.906 E(kin)=5938.241 temperature=326.425 | | Etotal =-15108.147 grad(E)=28.101 E(BOND)=2081.385 E(ANGL)=1621.282 | | E(DIHE)=2899.328 E(IMPR)=314.027 E(VDW )=826.830 E(ELEC)=-22959.581 | | E(HARM)=0.000 E(CDIH)=13.471 E(NCS )=0.000 E(NOE )=95.112 | | 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 200 steps ----------------------- | E(kin)+E(total)=188.848 E(kin)=51.166 temperature=2.813 | | Etotal =157.384 grad(E)=0.302 E(BOND)=41.928 E(ANGL)=42.461 | | E(DIHE)=8.556 E(IMPR)=21.901 E(VDW )=35.003 E(ELEC)=111.774 | | E(HARM)=0.000 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=7.912 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/ps] : -0.01403 0.00933 -0.01173 ang. mom. [amu A/ps] :-282026.78893 53129.62573 6557.43482 kin. ener. [Kcal/mol] : 0.15372 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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)=-9804.126 E(kin)=5365.969 temperature=294.967 | | Etotal =-15170.095 grad(E)=27.895 E(BOND)=2029.452 E(ANGL)=1667.280 | | E(DIHE)=2890.006 E(IMPR)=405.161 E(VDW )=867.122 E(ELEC)=-23129.163 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=96.000 | | 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 800455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10257.745 E(kin)=5415.154 temperature=297.671 | | Etotal =-15672.899 grad(E)=27.099 E(BOND)=1990.342 E(ANGL)=1523.530 | | E(DIHE)=2910.580 E(IMPR)=284.649 E(VDW )=901.477 E(ELEC)=-23378.697 | | E(HARM)=0.000 E(CDIH)=16.783 E(NCS )=0.000 E(NOE )=78.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10082.606 E(kin)=5513.803 temperature=303.094 | | Etotal =-15596.409 grad(E)=27.028 E(BOND)=2001.511 E(ANGL)=1510.850 | | E(DIHE)=2907.390 E(IMPR)=301.239 E(VDW )=855.677 E(ELEC)=-23279.393 | | E(HARM)=0.000 E(CDIH)=13.403 E(NCS )=0.000 E(NOE )=92.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.303 E(kin)=47.794 temperature=2.627 | | Etotal =128.763 grad(E)=0.269 E(BOND)=28.020 E(ANGL)=39.642 | | E(DIHE)=6.940 E(IMPR)=18.986 E(VDW )=21.788 E(ELEC)=77.857 | | E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=6.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10364.403 E(kin)=5420.498 temperature=297.965 | | Etotal =-15784.901 grad(E)=26.850 E(BOND)=2011.629 E(ANGL)=1475.860 | | E(DIHE)=2902.140 E(IMPR)=286.023 E(VDW )=941.313 E(ELEC)=-23503.171 | | E(HARM)=0.000 E(CDIH)=12.753 E(NCS )=0.000 E(NOE )=88.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10320.993 E(kin)=5470.298 temperature=300.702 | | Etotal =-15791.292 grad(E)=26.766 E(BOND)=1985.298 E(ANGL)=1487.354 | | E(DIHE)=2903.196 E(IMPR)=289.400 E(VDW )=919.290 E(ELEC)=-23476.375 | | E(HARM)=0.000 E(CDIH)=14.074 E(NCS )=0.000 E(NOE )=86.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.114 E(kin)=39.811 temperature=2.188 | | Etotal =62.805 grad(E)=0.274 E(BOND)=30.671 E(ANGL)=24.473 | | E(DIHE)=5.306 E(IMPR)=9.082 E(VDW )=13.731 E(ELEC)=60.608 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=4.502 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10201.800 E(kin)=5492.050 temperature=301.898 | | Etotal =-15693.850 grad(E)=26.897 E(BOND)=1993.404 E(ANGL)=1499.102 | | E(DIHE)=2905.293 E(IMPR)=295.319 E(VDW )=887.483 E(ELEC)=-23377.884 | | E(HARM)=0.000 E(CDIH)=13.739 E(NCS )=0.000 E(NOE )=89.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.304 E(kin)=49.069 temperature=2.697 | | Etotal =140.560 grad(E)=0.301 E(BOND)=30.473 E(ANGL)=34.975 | | E(DIHE)=6.524 E(IMPR)=16.016 E(VDW )=36.651 E(ELEC)=120.698 | | E(HARM)=0.000 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=6.395 | | 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 802135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10416.496 E(kin)=5467.339 temperature=300.540 | | Etotal =-15883.835 grad(E)=26.651 E(BOND)=1985.657 E(ANGL)=1477.048 | | E(DIHE)=2889.253 E(IMPR)=270.426 E(VDW )=944.368 E(ELEC)=-23565.893 | | E(HARM)=0.000 E(CDIH)=12.387 E(NCS )=0.000 E(NOE )=102.919 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10376.603 E(kin)=5464.844 temperature=300.403 | | Etotal =-15841.447 grad(E)=26.745 E(BOND)=1983.194 E(ANGL)=1495.235 | | E(DIHE)=2895.851 E(IMPR)=286.656 E(VDW )=946.563 E(ELEC)=-23555.931 | | E(HARM)=0.000 E(CDIH)=11.487 E(NCS )=0.000 E(NOE )=95.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.614 E(kin)=30.892 temperature=1.698 | | Etotal =46.620 grad(E)=0.233 E(BOND)=23.500 E(ANGL)=21.929 | | E(DIHE)=8.395 E(IMPR)=11.752 E(VDW )=22.663 E(ELEC)=48.470 | | E(HARM)=0.000 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=9.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10260.067 E(kin)=5482.982 temperature=301.400 | | Etotal =-15743.049 grad(E)=26.847 E(BOND)=1990.001 E(ANGL)=1497.813 | | E(DIHE)=2902.146 E(IMPR)=292.432 E(VDW )=907.176 E(ELEC)=-23437.233 | | E(HARM)=0.000 E(CDIH)=12.988 E(NCS )=0.000 E(NOE )=91.628 | | 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 150 steps ----------------------- | E(kin)+E(total)=157.942 E(kin)=45.692 temperature=2.512 | | Etotal =136.883 grad(E)=0.289 E(BOND)=28.746 E(ANGL)=31.291 | | E(DIHE)=8.466 E(IMPR)=15.288 E(VDW )=42.923 E(ELEC)=132.438 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=8.077 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 803771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10442.117 E(kin)=5466.976 temperature=300.520 | | Etotal =-15909.094 grad(E)=26.626 E(BOND)=1976.217 E(ANGL)=1522.770 | | E(DIHE)=2872.753 E(IMPR)=298.286 E(VDW )=963.162 E(ELEC)=-23645.781 | | E(HARM)=0.000 E(CDIH)=7.916 E(NCS )=0.000 E(NOE )=95.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10430.089 E(kin)=5460.564 temperature=300.167 | | Etotal =-15890.653 grad(E)=26.720 E(BOND)=1987.741 E(ANGL)=1489.408 | | E(DIHE)=2883.037 E(IMPR)=290.044 E(VDW )=946.660 E(ELEC)=-23598.184 | | E(HARM)=0.000 E(CDIH)=14.012 E(NCS )=0.000 E(NOE )=96.630 | | 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)=9.610 E(kin)=22.933 temperature=1.261 | | Etotal =23.608 grad(E)=0.127 E(BOND)=25.425 E(ANGL)=22.713 | | E(DIHE)=9.579 E(IMPR)=14.100 E(VDW )=25.873 E(ELEC)=25.455 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=6.593 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10302.573 E(kin)=5477.377 temperature=301.091 | | Etotal =-15779.950 grad(E)=26.815 E(BOND)=1989.436 E(ANGL)=1495.712 | | E(DIHE)=2897.368 E(IMPR)=291.835 E(VDW )=917.047 E(ELEC)=-23477.471 | | E(HARM)=0.000 E(CDIH)=13.244 E(NCS )=0.000 E(NOE )=92.879 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.411 E(kin)=42.326 temperature=2.327 | | Etotal =135.193 grad(E)=0.264 E(BOND)=27.970 E(ANGL)=29.606 | | E(DIHE)=12.048 E(IMPR)=15.035 E(VDW )=42.912 E(ELEC)=134.811 | | E(HARM)=0.000 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=8.031 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/ps] : 0.00590 0.00220 0.02000 ang. mom. [amu A/ps] :-446627.95381-176874.76804-179748.23701 kin. ener. [Kcal/mol] : 0.16033 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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)=-10818.587 E(kin)=4976.099 temperature=273.536 | | Etotal =-15794.686 grad(E)=26.857 E(BOND)=1946.997 E(ANGL)=1569.910 | | E(DIHE)=2872.753 E(IMPR)=394.774 E(VDW )=963.162 E(ELEC)=-23645.781 | | E(HARM)=0.000 E(CDIH)=7.916 E(NCS )=0.000 E(NOE )=95.583 | | 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 805418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11276.581 E(kin)=5049.122 temperature=277.550 | | Etotal =-16325.703 grad(E)=25.935 E(BOND)=1875.824 E(ANGL)=1413.275 | | E(DIHE)=2877.692 E(IMPR)=280.659 E(VDW )=899.949 E(ELEC)=-23772.301 | | E(HARM)=0.000 E(CDIH)=8.773 E(NCS )=0.000 E(NOE )=90.426 | | 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)=-11103.023 E(kin)=5059.695 temperature=278.131 | | Etotal =-16162.718 grad(E)=26.324 E(BOND)=1914.179 E(ANGL)=1421.202 | | E(DIHE)=2877.159 E(IMPR)=295.766 E(VDW )=934.243 E(ELEC)=-23714.153 | | E(HARM)=0.000 E(CDIH)=11.998 E(NCS )=0.000 E(NOE )=96.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.974 E(kin)=44.744 temperature=2.460 | | Etotal =125.627 grad(E)=0.227 E(BOND)=27.007 E(ANGL)=41.593 | | E(DIHE)=5.570 E(IMPR)=20.862 E(VDW )=16.862 E(ELEC)=55.548 | | E(HARM)=0.000 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=6.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11405.567 E(kin)=4988.741 temperature=274.231 | | Etotal =-16394.308 grad(E)=25.963 E(BOND)=1878.469 E(ANGL)=1359.202 | | E(DIHE)=2900.131 E(IMPR)=274.287 E(VDW )=1066.641 E(ELEC)=-23976.883 | | E(HARM)=0.000 E(CDIH)=10.829 E(NCS )=0.000 E(NOE )=93.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11350.788 E(kin)=5017.895 temperature=275.834 | | Etotal =-16368.683 grad(E)=26.003 E(BOND)=1892.332 E(ANGL)=1386.651 | | E(DIHE)=2895.372 E(IMPR)=281.872 E(VDW )=1008.564 E(ELEC)=-23932.767 | | E(HARM)=0.000 E(CDIH)=9.644 E(NCS )=0.000 E(NOE )=89.648 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.966 E(kin)=23.531 temperature=1.294 | | Etotal =39.101 grad(E)=0.142 E(BOND)=23.854 E(ANGL)=21.890 | | E(DIHE)=7.317 E(IMPR)=5.864 E(VDW )=47.950 E(ELEC)=71.098 | | E(HARM)=0.000 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=5.711 | | 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)=-11226.906 E(kin)=5038.795 temperature=276.983 | | Etotal =-16265.700 grad(E)=26.164 E(BOND)=1903.256 E(ANGL)=1403.927 | | E(DIHE)=2886.266 E(IMPR)=288.819 E(VDW )=971.403 E(ELEC)=-23823.460 | | E(HARM)=0.000 E(CDIH)=10.821 E(NCS )=0.000 E(NOE )=93.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.242 E(kin)=41.409 temperature=2.276 | | Etotal =138.784 grad(E)=0.248 E(BOND)=27.722 E(ANGL)=37.456 | | E(DIHE)=11.190 E(IMPR)=16.825 E(VDW )=51.698 E(ELEC)=126.563 | | E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=7.007 | | 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 807800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11494.763 E(kin)=5067.480 temperature=278.559 | | Etotal =-16562.243 grad(E)=25.493 E(BOND)=1824.672 E(ANGL)=1383.773 | | E(DIHE)=2886.252 E(IMPR)=255.294 E(VDW )=1061.875 E(ELEC)=-24081.919 | | E(HARM)=0.000 E(CDIH)=10.569 E(NCS )=0.000 E(NOE )=97.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11457.523 E(kin)=5014.240 temperature=275.633 | | Etotal =-16471.763 grad(E)=25.852 E(BOND)=1888.853 E(ANGL)=1355.590 | | E(DIHE)=2885.659 E(IMPR)=271.214 E(VDW )=1031.793 E(ELEC)=-24013.055 | | E(HARM)=0.000 E(CDIH)=14.350 E(NCS )=0.000 E(NOE )=93.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.009 E(kin)=30.848 temperature=1.696 | | Etotal =51.010 grad(E)=0.183 E(BOND)=26.980 E(ANGL)=20.933 | | E(DIHE)=7.549 E(IMPR)=16.583 E(VDW )=25.973 E(ELEC)=36.727 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=10.010 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11303.778 E(kin)=5030.610 temperature=276.533 | | Etotal =-16334.388 grad(E)=26.060 E(BOND)=1898.455 E(ANGL)=1387.814 | | E(DIHE)=2886.063 E(IMPR)=282.951 E(VDW )=991.533 E(ELEC)=-23886.658 | | E(HARM)=0.000 E(CDIH)=11.997 E(NCS )=0.000 E(NOE )=93.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.867 E(kin)=39.929 temperature=2.195 | | Etotal =152.131 grad(E)=0.272 E(BOND)=28.303 E(ANGL)=40.007 | | E(DIHE)=10.127 E(IMPR)=18.688 E(VDW )=53.076 E(ELEC)=138.263 | | E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=8.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11571.900 E(kin)=4986.779 temperature=274.123 | | Etotal =-16558.679 grad(E)=26.024 E(BOND)=1877.289 E(ANGL)=1372.047 | | E(DIHE)=2863.354 E(IMPR)=300.657 E(VDW )=1184.740 E(ELEC)=-24255.634 | | E(HARM)=0.000 E(CDIH)=13.368 E(NCS )=0.000 E(NOE )=85.501 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11554.002 E(kin)=5011.955 temperature=275.507 | | Etotal =-16565.957 grad(E)=25.735 E(BOND)=1886.212 E(ANGL)=1368.458 | | E(DIHE)=2878.811 E(IMPR)=272.481 E(VDW )=1151.901 E(ELEC)=-24228.588 | | E(HARM)=0.000 E(CDIH)=13.074 E(NCS )=0.000 E(NOE )=91.694 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.647 E(kin)=30.577 temperature=1.681 | | Etotal =30.536 grad(E)=0.229 E(BOND)=24.268 E(ANGL)=26.893 | | E(DIHE)=11.488 E(IMPR)=12.647 E(VDW )=41.964 E(ELEC)=50.802 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=6.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11366.334 E(kin)=5025.946 temperature=276.276 | | Etotal =-16392.280 grad(E)=25.979 E(BOND)=1895.394 E(ANGL)=1382.975 | | E(DIHE)=2884.250 E(IMPR)=280.333 E(VDW )=1031.625 E(ELEC)=-23972.141 | | E(HARM)=0.000 E(CDIH)=12.266 E(NCS )=0.000 E(NOE )=93.016 | | 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 200 steps ----------------------- | E(kin)+E(total)=185.764 E(kin)=38.662 temperature=2.125 | | Etotal =166.270 grad(E)=0.297 E(BOND)=27.860 E(ANGL)=38.099 | | E(DIHE)=10.944 E(IMPR)=17.958 E(VDW )=85.878 E(ELEC)=192.105 | | E(HARM)=0.000 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=7.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/ps] : 0.00945 0.01748 -0.01298 ang. mom. [amu A/ps] : -69645.19459-135880.75924 -11830.83800 kin. ener. [Kcal/mol] : 0.20547 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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)=-11959.501 E(kin)=4488.718 temperature=246.745 | | Etotal =-16448.219 grad(E)=26.383 E(BOND)=1849.748 E(ANGL)=1414.242 | | E(DIHE)=2863.354 E(IMPR)=396.463 E(VDW )=1184.740 E(ELEC)=-24255.634 | | E(HARM)=0.000 E(CDIH)=13.368 E(NCS )=0.000 E(NOE )=85.501 | | 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 813061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12494.010 E(kin)=4578.807 temperature=251.697 | | Etotal =-17072.816 grad(E)=24.610 E(BOND)=1721.325 E(ANGL)=1250.556 | | E(DIHE)=2879.406 E(IMPR)=261.174 E(VDW )=999.531 E(ELEC)=-24295.550 | | E(HARM)=0.000 E(CDIH)=11.235 E(NCS )=0.000 E(NOE )=99.506 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12287.596 E(kin)=4613.420 temperature=253.600 | | Etotal =-16901.016 grad(E)=25.038 E(BOND)=1794.644 E(ANGL)=1270.584 | | E(DIHE)=2880.176 E(IMPR)=268.421 E(VDW )=1091.211 E(ELEC)=-24316.139 | | E(HARM)=0.000 E(CDIH)=11.938 E(NCS )=0.000 E(NOE )=98.148 | | 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)=165.322 E(kin)=47.094 temperature=2.589 | | Etotal =142.925 grad(E)=0.374 E(BOND)=33.362 E(ANGL)=38.235 | | E(DIHE)=6.558 E(IMPR)=26.454 E(VDW )=65.352 E(ELEC)=33.551 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=4.096 | | 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 813644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12613.826 E(kin)=4523.833 temperature=248.675 | | Etotal =-17137.659 grad(E)=24.804 E(BOND)=1783.287 E(ANGL)=1236.451 | | E(DIHE)=2884.458 E(IMPR)=272.767 E(VDW )=1234.838 E(ELEC)=-24651.528 | | E(HARM)=0.000 E(CDIH)=6.638 E(NCS )=0.000 E(NOE )=95.431 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12528.004 E(kin)=4562.337 temperature=250.792 | | Etotal =-17090.340 grad(E)=24.695 E(BOND)=1769.015 E(ANGL)=1246.717 | | E(DIHE)=2883.303 E(IMPR)=257.087 E(VDW )=1130.640 E(ELEC)=-24480.181 | | E(HARM)=0.000 E(CDIH)=10.982 E(NCS )=0.000 E(NOE )=92.096 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.535 E(kin)=34.270 temperature=1.884 | | Etotal =58.623 grad(E)=0.173 E(BOND)=28.139 E(ANGL)=24.402 | | E(DIHE)=6.368 E(IMPR)=13.127 E(VDW )=67.306 E(ELEC)=116.400 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=6.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12407.800 E(kin)=4587.878 temperature=252.196 | | Etotal =-16995.678 grad(E)=24.866 E(BOND)=1781.830 E(ANGL)=1258.651 | | E(DIHE)=2881.739 E(IMPR)=262.754 E(VDW )=1110.925 E(ELEC)=-24398.160 | | E(HARM)=0.000 E(CDIH)=11.460 E(NCS )=0.000 E(NOE )=95.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.227 E(kin)=48.462 temperature=2.664 | | Etotal =144.544 grad(E)=0.338 E(BOND)=33.416 E(ANGL)=34.221 | | E(DIHE)=6.650 E(IMPR)=21.638 E(VDW )=69.204 E(ELEC)=118.595 | | E(HARM)=0.000 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=6.088 | | 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 815104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12662.362 E(kin)=4605.991 temperature=253.191 | | Etotal =-17268.353 grad(E)=24.269 E(BOND)=1713.556 E(ANGL)=1263.257 | | E(DIHE)=2884.545 E(IMPR)=251.660 E(VDW )=1215.704 E(ELEC)=-24692.400 | | E(HARM)=0.000 E(CDIH)=8.619 E(NCS )=0.000 E(NOE )=86.704 | | 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)=-12626.073 E(kin)=4555.211 temperature=250.400 | | Etotal =-17181.284 grad(E)=24.544 E(BOND)=1759.521 E(ANGL)=1252.094 | | E(DIHE)=2882.103 E(IMPR)=252.059 E(VDW )=1214.437 E(ELEC)=-24640.758 | | E(HARM)=0.000 E(CDIH)=10.584 E(NCS )=0.000 E(NOE )=88.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.630 E(kin)=24.569 temperature=1.351 | | Etotal =30.686 grad(E)=0.136 E(BOND)=24.724 E(ANGL)=19.713 | | E(DIHE)=4.747 E(IMPR)=9.585 E(VDW )=13.130 E(ELEC)=33.792 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=5.409 | | 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)=-12480.558 E(kin)=4576.989 temperature=251.597 | | Etotal =-17057.547 grad(E)=24.759 E(BOND)=1774.394 E(ANGL)=1256.465 | | E(DIHE)=2881.860 E(IMPR)=259.189 E(VDW )=1145.429 E(ELEC)=-24479.026 | | E(HARM)=0.000 E(CDIH)=11.168 E(NCS )=0.000 E(NOE )=92.974 | | 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 150 steps ----------------------- | E(kin)+E(total)=173.111 E(kin)=44.767 temperature=2.461 | | Etotal =147.980 grad(E)=0.325 E(BOND)=32.539 E(ANGL)=30.328 | | E(DIHE)=6.085 E(IMPR)=19.188 E(VDW )=75.042 E(ELEC)=151.115 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=6.610 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 816021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12652.348 E(kin)=4522.190 temperature=248.585 | | Etotal =-17174.538 grad(E)=24.547 E(BOND)=1790.423 E(ANGL)=1246.443 | | E(DIHE)=2893.169 E(IMPR)=255.996 E(VDW )=1228.351 E(ELEC)=-24691.261 | | E(HARM)=0.000 E(CDIH)=15.824 E(NCS )=0.000 E(NOE )=86.517 | | 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)=-12686.063 E(kin)=4545.409 temperature=249.861 | | Etotal =-17231.472 grad(E)=24.468 E(BOND)=1756.704 E(ANGL)=1248.974 | | E(DIHE)=2890.986 E(IMPR)=252.736 E(VDW )=1217.474 E(ELEC)=-24697.989 | | E(HARM)=0.000 E(CDIH)=10.614 E(NCS )=0.000 E(NOE )=89.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.927 E(kin)=25.632 temperature=1.409 | | Etotal =30.000 grad(E)=0.199 E(BOND)=23.508 E(ANGL)=21.746 | | E(DIHE)=4.980 E(IMPR)=7.438 E(VDW )=11.123 E(ELEC)=20.084 | | E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=2.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12531.934 E(kin)=4569.094 temperature=251.163 | | Etotal =-17101.028 grad(E)=24.686 E(BOND)=1769.971 E(ANGL)=1254.593 | | E(DIHE)=2884.142 E(IMPR)=257.576 E(VDW )=1163.440 E(ELEC)=-24533.767 | | E(HARM)=0.000 E(CDIH)=11.030 E(NCS )=0.000 E(NOE )=91.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.459 E(kin)=43.061 temperature=2.367 | | Etotal =149.400 grad(E)=0.324 E(BOND)=31.479 E(ANGL)=28.611 | | E(DIHE)=7.041 E(IMPR)=17.256 E(VDW )=72.302 E(ELEC)=161.918 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=6.130 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/ps] : -0.04045 0.00049 -0.04682 ang. mom. [amu A/ps] : -11334.59351 15215.64468 82419.67476 kin. ener. [Kcal/mol] : 1.39636 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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)=-12999.762 E(kin)=4078.182 temperature=224.178 | | Etotal =-17077.944 grad(E)=25.152 E(BOND)=1763.985 E(ANGL)=1283.773 | | E(DIHE)=2893.169 E(IMPR)=341.698 E(VDW )=1228.351 E(ELEC)=-24691.261 | | E(HARM)=0.000 E(CDIH)=15.824 E(NCS )=0.000 E(NOE )=86.517 | | 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 816314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13591.695 E(kin)=4157.966 temperature=228.563 | | Etotal =-17749.661 grad(E)=23.328 E(BOND)=1634.982 E(ANGL)=1145.204 | | E(DIHE)=2881.339 E(IMPR)=259.559 E(VDW )=1203.576 E(ELEC)=-24983.013 | | E(HARM)=0.000 E(CDIH)=8.841 E(NCS )=0.000 E(NOE )=99.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13363.532 E(kin)=4165.901 temperature=229.000 | | Etotal =-17529.434 grad(E)=24.025 E(BOND)=1691.238 E(ANGL)=1181.718 | | E(DIHE)=2887.277 E(IMPR)=258.036 E(VDW )=1175.682 E(ELEC)=-24831.106 | | E(HARM)=0.000 E(CDIH)=10.563 E(NCS )=0.000 E(NOE )=97.158 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=192.394 E(kin)=41.833 temperature=2.300 | | Etotal =167.335 grad(E)=0.333 E(BOND)=27.427 E(ANGL)=30.184 | | E(DIHE)=5.365 E(IMPR)=13.042 E(VDW )=27.497 E(ELEC)=98.502 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=4.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13677.000 E(kin)=4071.893 temperature=223.832 | | Etotal =-17748.893 grad(E)=23.850 E(BOND)=1714.128 E(ANGL)=1122.528 | | E(DIHE)=2868.193 E(IMPR)=252.242 E(VDW )=1298.834 E(ELEC)=-25105.628 | | E(HARM)=0.000 E(CDIH)=6.327 E(NCS )=0.000 E(NOE )=94.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13640.517 E(kin)=4102.601 temperature=225.520 | | Etotal =-17743.118 grad(E)=23.636 E(BOND)=1672.848 E(ANGL)=1149.893 | | E(DIHE)=2873.768 E(IMPR)=239.133 E(VDW )=1302.814 E(ELEC)=-25085.063 | | E(HARM)=0.000 E(CDIH)=10.981 E(NCS )=0.000 E(NOE )=92.508 | | 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)=29.349 E(kin)=27.211 temperature=1.496 | | Etotal =38.114 grad(E)=0.184 E(BOND)=30.521 E(ANGL)=23.287 | | E(DIHE)=4.963 E(IMPR)=10.015 E(VDW )=46.953 E(ELEC)=61.787 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=4.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13502.025 E(kin)=4134.251 temperature=227.260 | | Etotal =-17636.276 grad(E)=23.831 E(BOND)=1682.043 E(ANGL)=1165.805 | | E(DIHE)=2880.522 E(IMPR)=248.585 E(VDW )=1239.248 E(ELEC)=-24958.084 | | E(HARM)=0.000 E(CDIH)=10.772 E(NCS )=0.000 E(NOE )=94.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=195.240 E(kin)=47.402 temperature=2.606 | | Etotal =161.685 grad(E)=0.332 E(BOND)=30.437 E(ANGL)=31.303 | | E(DIHE)=8.505 E(IMPR)=14.984 E(VDW )=74.303 E(ELEC)=151.273 | | E(HARM)=0.000 E(CDIH)=3.459 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 817441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13770.743 E(kin)=4098.623 temperature=225.301 | | Etotal =-17869.366 grad(E)=23.500 E(BOND)=1663.595 E(ANGL)=1107.627 | | E(DIHE)=2880.714 E(IMPR)=231.373 E(VDW )=1127.095 E(ELEC)=-24988.093 | | E(HARM)=0.000 E(CDIH)=17.394 E(NCS )=0.000 E(NOE )=90.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13708.176 E(kin)=4104.640 temperature=225.632 | | Etotal =-17812.816 grad(E)=23.569 E(BOND)=1668.418 E(ANGL)=1127.324 | | E(DIHE)=2876.183 E(IMPR)=237.323 E(VDW )=1224.654 E(ELEC)=-25048.050 | | E(HARM)=0.000 E(CDIH)=12.055 E(NCS )=0.000 E(NOE )=89.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.399 E(kin)=23.619 temperature=1.298 | | Etotal =48.203 grad(E)=0.129 E(BOND)=20.303 E(ANGL)=21.280 | | E(DIHE)=6.644 E(IMPR)=11.634 E(VDW )=87.559 E(ELEC)=62.753 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=3.397 | | 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)=-13570.742 E(kin)=4124.381 temperature=226.717 | | Etotal =-17695.123 grad(E)=23.743 E(BOND)=1677.502 E(ANGL)=1152.978 | | E(DIHE)=2879.076 E(IMPR)=244.831 E(VDW )=1234.383 E(ELEC)=-24988.073 | | E(HARM)=0.000 E(CDIH)=11.199 E(NCS )=0.000 E(NOE )=92.981 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.079 E(kin)=43.345 temperature=2.383 | | Etotal =158.519 grad(E)=0.307 E(BOND)=28.218 E(ANGL)=33.664 | | E(DIHE)=8.192 E(IMPR)=14.933 E(VDW )=79.269 E(ELEC)=135.525 | | E(HARM)=0.000 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=5.149 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 818832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13813.373 E(kin)=4090.415 temperature=224.850 | | Etotal =-17903.788 grad(E)=23.548 E(BOND)=1649.936 E(ANGL)=1102.600 | | E(DIHE)=2856.396 E(IMPR)=241.549 E(VDW )=1300.039 E(ELEC)=-25161.942 | | E(HARM)=0.000 E(CDIH)=11.737 E(NCS )=0.000 E(NOE )=95.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13789.824 E(kin)=4098.558 temperature=225.298 | | Etotal =-17888.382 grad(E)=23.487 E(BOND)=1661.068 E(ANGL)=1112.446 | | E(DIHE)=2871.126 E(IMPR)=236.015 E(VDW )=1228.829 E(ELEC)=-25103.526 | | E(HARM)=0.000 E(CDIH)=12.043 E(NCS )=0.000 E(NOE )=93.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.070 E(kin)=20.014 temperature=1.100 | | Etotal =27.886 grad(E)=0.142 E(BOND)=20.142 E(ANGL)=18.496 | | E(DIHE)=10.669 E(IMPR)=9.497 E(VDW )=46.065 E(ELEC)=58.238 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=5.184 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13625.512 E(kin)=4117.925 temperature=226.362 | | Etotal =-17743.438 grad(E)=23.679 E(BOND)=1673.393 E(ANGL)=1142.845 | | E(DIHE)=2877.089 E(IMPR)=242.627 E(VDW )=1232.995 E(ELEC)=-25016.936 | | E(HARM)=0.000 E(CDIH)=11.410 E(NCS )=0.000 E(NOE )=93.139 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.760 E(kin)=40.426 temperature=2.222 | | Etotal =161.381 grad(E)=0.297 E(BOND)=27.373 E(ANGL)=35.263 | | E(DIHE)=9.521 E(IMPR)=14.295 E(VDW )=72.449 E(ELEC)=130.853 | | E(HARM)=0.000 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=5.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/ps] : 0.01850 -0.00522 0.00646 ang. mom. [amu A/ps] : 50263.38969 150307.41158 -64574.75272 kin. ener. [Kcal/mol] : 0.14990 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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)=-14202.686 E(kin)=3668.265 temperature=201.645 | | Etotal =-17870.951 grad(E)=23.709 E(BOND)=1627.219 E(ANGL)=1139.025 | | E(DIHE)=2856.396 E(IMPR)=260.677 E(VDW )=1300.039 E(ELEC)=-25161.942 | | E(HARM)=0.000 E(CDIH)=11.737 E(NCS )=0.000 E(NOE )=95.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 820201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14687.216 E(kin)=3673.817 temperature=201.950 | | Etotal =-18361.032 grad(E)=22.429 E(BOND)=1573.564 E(ANGL)=1019.602 | | E(DIHE)=2861.192 E(IMPR)=213.754 E(VDW )=1225.984 E(ELEC)=-25365.589 | | E(HARM)=0.000 E(CDIH)=11.172 E(NCS )=0.000 E(NOE )=99.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14500.161 E(kin)=3696.986 temperature=203.223 | | Etotal =-18197.147 grad(E)=22.886 E(BOND)=1603.304 E(ANGL)=1059.106 | | E(DIHE)=2864.057 E(IMPR)=220.476 E(VDW )=1267.515 E(ELEC)=-25318.099 | | E(HARM)=0.000 E(CDIH)=11.619 E(NCS )=0.000 E(NOE )=94.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.625 E(kin)=30.272 temperature=1.664 | | Etotal =126.765 grad(E)=0.247 E(BOND)=28.240 E(ANGL)=30.280 | | E(DIHE)=5.535 E(IMPR)=10.239 E(VDW )=32.232 E(ELEC)=53.788 | | E(HARM)=0.000 E(CDIH)=2.452 E(NCS )=0.000 E(NOE )=5.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 820414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14740.832 E(kin)=3637.348 temperature=199.945 | | Etotal =-18378.180 grad(E)=22.695 E(BOND)=1608.155 E(ANGL)=1025.318 | | E(DIHE)=2885.854 E(IMPR)=213.062 E(VDW )=1330.525 E(ELEC)=-25546.643 | | E(HARM)=0.000 E(CDIH)=10.217 E(NCS )=0.000 E(NOE )=95.330 | | 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)=-14737.147 E(kin)=3644.911 temperature=200.361 | | Etotal =-18382.058 grad(E)=22.561 E(BOND)=1577.754 E(ANGL)=1038.750 | | E(DIHE)=2876.836 E(IMPR)=218.621 E(VDW )=1295.627 E(ELEC)=-25490.781 | | E(HARM)=0.000 E(CDIH)=12.222 E(NCS )=0.000 E(NOE )=88.914 | | 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)=23.248 E(kin)=26.223 temperature=1.441 | | Etotal =28.464 grad(E)=0.134 E(BOND)=25.222 E(ANGL)=16.399 | | E(DIHE)=6.482 E(IMPR)=8.291 E(VDW )=41.318 E(ELEC)=51.794 | | E(HARM)=0.000 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=4.711 | | 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)=-14618.654 E(kin)=3670.948 temperature=201.792 | | Etotal =-18289.602 grad(E)=22.724 E(BOND)=1590.529 E(ANGL)=1048.928 | | E(DIHE)=2870.446 E(IMPR)=219.548 E(VDW )=1281.571 E(ELEC)=-25404.440 | | E(HARM)=0.000 E(CDIH)=11.921 E(NCS )=0.000 E(NOE )=91.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.234 E(kin)=38.470 temperature=2.115 | | Etotal =130.337 grad(E)=0.257 E(BOND)=29.665 E(ANGL)=26.391 | | E(DIHE)=8.783 E(IMPR)=9.362 E(VDW )=39.631 E(ELEC)=101.206 | | E(HARM)=0.000 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=6.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14832.328 E(kin)=3644.954 temperature=200.363 | | Etotal =-18477.283 grad(E)=22.414 E(BOND)=1590.972 E(ANGL)=1019.527 | | E(DIHE)=2877.025 E(IMPR)=221.014 E(VDW )=1397.221 E(ELEC)=-25685.029 | | E(HARM)=0.000 E(CDIH)=11.590 E(NCS )=0.000 E(NOE )=90.397 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14783.607 E(kin)=3649.370 temperature=200.606 | | Etotal =-18432.977 grad(E)=22.491 E(BOND)=1577.323 E(ANGL)=1032.314 | | E(DIHE)=2884.725 E(IMPR)=216.696 E(VDW )=1410.690 E(ELEC)=-25655.673 | | E(HARM)=0.000 E(CDIH)=9.552 E(NCS )=0.000 E(NOE )=91.396 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.050 E(kin)=15.347 temperature=0.844 | | Etotal =32.859 grad(E)=0.119 E(BOND)=23.232 E(ANGL)=16.313 | | E(DIHE)=4.252 E(IMPR)=6.884 E(VDW )=33.033 E(ELEC)=54.951 | | E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=5.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14673.638 E(kin)=3663.755 temperature=201.397 | | Etotal =-18337.394 grad(E)=22.646 E(BOND)=1586.127 E(ANGL)=1043.390 | | E(DIHE)=2875.206 E(IMPR)=218.597 E(VDW )=1324.611 E(ELEC)=-25488.185 | | E(HARM)=0.000 E(CDIH)=11.131 E(NCS )=0.000 E(NOE )=91.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.356 E(kin)=34.185 temperature=1.879 | | Etotal =127.488 grad(E)=0.246 E(BOND)=28.379 E(ANGL)=24.787 | | E(DIHE)=10.137 E(IMPR)=8.720 E(VDW )=71.523 E(ELEC)=147.855 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=5.819 | | 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 824194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 824924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14821.150 E(kin)=3599.744 temperature=197.878 | | Etotal =-18420.894 grad(E)=22.606 E(BOND)=1616.069 E(ANGL)=1049.895 | | E(DIHE)=2869.744 E(IMPR)=238.199 E(VDW )=1293.424 E(ELEC)=-25589.698 | | E(HARM)=0.000 E(CDIH)=15.087 E(NCS )=0.000 E(NOE )=86.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14839.431 E(kin)=3635.956 temperature=199.869 | | Etotal =-18475.387 grad(E)=22.444 E(BOND)=1568.328 E(ANGL)=1035.542 | | E(DIHE)=2872.693 E(IMPR)=222.740 E(VDW )=1291.489 E(ELEC)=-25564.482 | | E(HARM)=0.000 E(CDIH)=9.417 E(NCS )=0.000 E(NOE )=88.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.968 E(kin)=21.826 temperature=1.200 | | Etotal =23.818 grad(E)=0.133 E(BOND)=18.852 E(ANGL)=18.187 | | E(DIHE)=6.062 E(IMPR)=8.514 E(VDW )=40.299 E(ELEC)=36.595 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=3.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14715.086 E(kin)=3656.806 temperature=201.015 | | Etotal =-18371.892 grad(E)=22.596 E(BOND)=1581.677 E(ANGL)=1041.428 | | E(DIHE)=2874.578 E(IMPR)=219.633 E(VDW )=1316.330 E(ELEC)=-25507.259 | | E(HARM)=0.000 E(CDIH)=10.703 E(NCS )=0.000 E(NOE )=91.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.293 E(kin)=33.771 temperature=1.856 | | Etotal =126.103 grad(E)=0.240 E(BOND)=27.427 E(ANGL)=23.559 | | E(DIHE)=9.351 E(IMPR)=8.852 E(VDW )=66.696 E(ELEC)=133.499 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=5.511 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/ps] : -0.01799 0.01913 0.00704 ang. mom. [amu A/ps] : 374621.03551 111483.59332 -789.49709 kin. ener. [Kcal/mol] : 0.26948 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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)=-15180.289 E(kin)=3218.468 temperature=176.919 | | Etotal =-18398.757 grad(E)=22.685 E(BOND)=1594.185 E(ANGL)=1085.211 | | E(DIHE)=2869.744 E(IMPR)=246.905 E(VDW )=1293.424 E(ELEC)=-25589.698 | | E(HARM)=0.000 E(CDIH)=15.087 E(NCS )=0.000 E(NOE )=86.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 826169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 826934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15705.163 E(kin)=3201.494 temperature=175.986 | | Etotal =-18906.658 grad(E)=21.327 E(BOND)=1535.359 E(ANGL)=942.234 | | E(DIHE)=2861.618 E(IMPR)=212.694 E(VDW )=1370.045 E(ELEC)=-25933.063 | | E(HARM)=0.000 E(CDIH)=9.850 E(NCS )=0.000 E(NOE )=94.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15523.947 E(kin)=3246.891 temperature=178.482 | | Etotal =-18770.839 grad(E)=21.532 E(BOND)=1506.736 E(ANGL)=973.346 | | E(DIHE)=2866.410 E(IMPR)=213.283 E(VDW )=1291.844 E(ELEC)=-25722.370 | | E(HARM)=0.000 E(CDIH)=10.613 E(NCS )=0.000 E(NOE )=89.300 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.284 E(kin)=42.125 temperature=2.316 | | Etotal =126.336 grad(E)=0.301 E(BOND)=29.519 E(ANGL)=32.856 | | E(DIHE)=5.475 E(IMPR)=8.900 E(VDW )=30.880 E(ELEC)=94.844 | | E(HARM)=0.000 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=4.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 827316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 827721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15892.346 E(kin)=3195.697 temperature=175.667 | | Etotal =-19088.043 grad(E)=20.978 E(BOND)=1515.466 E(ANGL)=899.427 | | E(DIHE)=2867.568 E(IMPR)=204.368 E(VDW )=1476.620 E(ELEC)=-26148.756 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=91.120 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15822.177 E(kin)=3206.120 temperature=176.240 | | Etotal =-19028.297 grad(E)=21.031 E(BOND)=1480.850 E(ANGL)=928.592 | | E(DIHE)=2873.184 E(IMPR)=198.913 E(VDW )=1455.477 E(ELEC)=-26064.792 | | E(HARM)=0.000 E(CDIH)=10.260 E(NCS )=0.000 E(NOE )=89.219 | | 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)=48.792 E(kin)=22.737 temperature=1.250 | | Etotal =42.041 grad(E)=0.173 E(BOND)=24.778 E(ANGL)=20.633 | | E(DIHE)=6.001 E(IMPR)=8.273 E(VDW )=36.061 E(ELEC)=60.396 | | E(HARM)=0.000 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=2.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15673.062 E(kin)=3226.506 temperature=177.361 | | Etotal =-18899.568 grad(E)=21.282 E(BOND)=1493.793 E(ANGL)=950.969 | | E(DIHE)=2869.797 E(IMPR)=206.098 E(VDW )=1373.660 E(ELEC)=-25893.581 | | E(HARM)=0.000 E(CDIH)=10.436 E(NCS )=0.000 E(NOE )=89.259 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.611 E(kin)=39.514 temperature=2.172 | | Etotal =159.485 grad(E)=0.351 E(BOND)=30.169 E(ANGL)=35.403 | | E(DIHE)=6.668 E(IMPR)=11.200 E(VDW )=88.436 E(ELEC)=188.772 | | E(HARM)=0.000 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=3.606 | | 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 827979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15899.521 E(kin)=3221.926 temperature=177.109 | | Etotal =-19121.447 grad(E)=20.762 E(BOND)=1472.225 E(ANGL)=887.324 | | E(DIHE)=2870.382 E(IMPR)=183.612 E(VDW )=1476.881 E(ELEC)=-26113.423 | | E(HARM)=0.000 E(CDIH)=11.761 E(NCS )=0.000 E(NOE )=89.792 | | 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)=-15923.137 E(kin)=3184.771 temperature=175.067 | | Etotal =-19107.908 grad(E)=20.856 E(BOND)=1465.614 E(ANGL)=920.404 | | E(DIHE)=2869.881 E(IMPR)=192.661 E(VDW )=1420.833 E(ELEC)=-26075.527 | | E(HARM)=0.000 E(CDIH)=11.303 E(NCS )=0.000 E(NOE )=86.922 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.320 E(kin)=21.394 temperature=1.176 | | Etotal =21.749 grad(E)=0.138 E(BOND)=21.502 E(ANGL)=14.110 | | E(DIHE)=3.214 E(IMPR)=8.068 E(VDW )=28.786 E(ELEC)=35.981 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=4.022 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15756.421 E(kin)=3212.594 temperature=176.596 | | Etotal =-18969.015 grad(E)=21.140 E(BOND)=1484.400 E(ANGL)=940.781 | | E(DIHE)=2869.825 E(IMPR)=201.619 E(VDW )=1389.385 E(ELEC)=-25954.230 | | E(HARM)=0.000 E(CDIH)=10.725 E(NCS )=0.000 E(NOE )=88.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.721 E(kin)=39.756 temperature=2.185 | | Etotal =163.586 grad(E)=0.359 E(BOND)=30.616 E(ANGL)=33.310 | | E(DIHE)=5.752 E(IMPR)=12.060 E(VDW )=77.361 E(ELEC)=177.608 | | E(HARM)=0.000 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=3.909 | | 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 829258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 829805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 830590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15860.054 E(kin)=3199.908 temperature=175.899 | | Etotal =-19059.963 grad(E)=20.910 E(BOND)=1475.935 E(ANGL)=920.537 | | E(DIHE)=2870.242 E(IMPR)=193.022 E(VDW )=1425.044 E(ELEC)=-26053.363 | | E(HARM)=0.000 E(CDIH)=11.349 E(NCS )=0.000 E(NOE )=97.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15881.173 E(kin)=3178.518 temperature=174.723 | | Etotal =-19059.691 grad(E)=20.920 E(BOND)=1474.714 E(ANGL)=917.122 | | E(DIHE)=2875.795 E(IMPR)=190.995 E(VDW )=1442.584 E(ELEC)=-26065.757 | | E(HARM)=0.000 E(CDIH)=12.861 E(NCS )=0.000 E(NOE )=91.995 | | 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)=20.030 E(kin)=19.367 temperature=1.065 | | Etotal =26.345 grad(E)=0.157 E(BOND)=19.870 E(ANGL)=18.679 | | E(DIHE)=5.699 E(IMPR)=6.766 E(VDW )=18.510 E(ELEC)=31.670 | | E(HARM)=0.000 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=5.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15787.609 E(kin)=3204.075 temperature=176.128 | | Etotal =-18991.684 grad(E)=21.085 E(BOND)=1481.979 E(ANGL)=934.866 | | E(DIHE)=2871.318 E(IMPR)=198.963 E(VDW )=1402.684 E(ELEC)=-25982.111 | | E(HARM)=0.000 E(CDIH)=11.259 E(NCS )=0.000 E(NOE )=89.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.357 E(kin)=38.689 temperature=2.127 | | Etotal =147.599 grad(E)=0.334 E(BOND)=28.624 E(ANGL)=32.005 | | E(DIHE)=6.294 E(IMPR)=11.904 E(VDW )=71.448 E(ELEC)=161.992 | | E(HARM)=0.000 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=4.589 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/ps] : -0.00332 -0.01358 0.00259 ang. mom. [amu A/ps] : 255452.06719 -73230.79989 44440.65195 kin. ener. [Kcal/mol] : 0.07374 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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)=-16309.206 E(kin)=2719.607 temperature=149.497 | | Etotal =-19028.813 grad(E)=21.055 E(BOND)=1465.731 E(ANGL)=952.394 | | E(DIHE)=2870.242 E(IMPR)=202.519 E(VDW )=1425.044 E(ELEC)=-26053.363 | | E(HARM)=0.000 E(CDIH)=11.349 E(NCS )=0.000 E(NOE )=97.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 830626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 830528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16803.125 E(kin)=2761.701 temperature=151.811 | | Etotal =-19564.825 grad(E)=19.498 E(BOND)=1396.389 E(ANGL)=833.154 | | E(DIHE)=2862.292 E(IMPR)=168.059 E(VDW )=1446.559 E(ELEC)=-26367.279 | | E(HARM)=0.000 E(CDIH)=10.065 E(NCS )=0.000 E(NOE )=85.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16624.367 E(kin)=2789.396 temperature=153.333 | | Etotal =-19413.763 grad(E)=19.866 E(BOND)=1393.205 E(ANGL)=849.965 | | E(DIHE)=2875.345 E(IMPR)=180.206 E(VDW )=1392.579 E(ELEC)=-26205.950 | | E(HARM)=0.000 E(CDIH)=11.940 E(NCS )=0.000 E(NOE )=88.946 | | 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 50 steps ----------------------- | E(kin)+E(total)=154.035 E(kin)=37.832 temperature=2.080 | | Etotal =127.472 grad(E)=0.334 E(BOND)=21.685 E(ANGL)=33.221 | | E(DIHE)=4.019 E(IMPR)=7.142 E(VDW )=45.688 E(ELEC)=109.058 | | E(HARM)=0.000 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=3.766 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 830802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16905.369 E(kin)=2732.179 temperature=150.188 | | Etotal =-19637.548 grad(E)=19.399 E(BOND)=1420.406 E(ANGL)=804.944 | | E(DIHE)=2872.068 E(IMPR)=167.636 E(VDW )=1592.440 E(ELEC)=-26596.779 | | E(HARM)=0.000 E(CDIH)=10.936 E(NCS )=0.000 E(NOE )=90.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16859.627 E(kin)=2740.469 temperature=150.644 | | Etotal =-19600.096 grad(E)=19.473 E(BOND)=1376.453 E(ANGL)=826.220 | | E(DIHE)=2863.191 E(IMPR)=170.641 E(VDW )=1512.260 E(ELEC)=-26447.175 | | E(HARM)=0.000 E(CDIH)=12.210 E(NCS )=0.000 E(NOE )=86.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.461 E(kin)=13.962 temperature=0.767 | | Etotal =29.024 grad(E)=0.114 E(BOND)=23.939 E(ANGL)=16.862 | | E(DIHE)=3.086 E(IMPR)=6.708 E(VDW )=53.033 E(ELEC)=85.453 | | E(HARM)=0.000 E(CDIH)=1.087 E(NCS )=0.000 E(NOE )=3.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16741.997 E(kin)=2764.932 temperature=151.988 | | Etotal =-19506.929 grad(E)=19.670 E(BOND)=1384.829 E(ANGL)=838.093 | | E(DIHE)=2869.268 E(IMPR)=175.423 E(VDW )=1452.419 E(ELEC)=-26326.563 | | E(HARM)=0.000 E(CDIH)=12.075 E(NCS )=0.000 E(NOE )=87.525 | | 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 100 steps ----------------------- | E(kin)+E(total)=161.485 E(kin)=37.570 temperature=2.065 | | Etotal =131.247 grad(E)=0.317 E(BOND)=24.327 E(ANGL)=28.895 | | E(DIHE)=7.055 E(IMPR)=8.419 E(VDW )=77.659 E(ELEC)=155.388 | | E(HARM)=0.000 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=4.066 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 831888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16888.064 E(kin)=2711.676 temperature=149.061 | | Etotal =-19599.740 grad(E)=19.465 E(BOND)=1398.726 E(ANGL)=831.902 | | E(DIHE)=2865.093 E(IMPR)=178.071 E(VDW )=1560.085 E(ELEC)=-26533.723 | | E(HARM)=0.000 E(CDIH)=7.649 E(NCS )=0.000 E(NOE )=92.458 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16915.388 E(kin)=2726.157 temperature=149.857 | | Etotal =-19641.545 grad(E)=19.375 E(BOND)=1378.898 E(ANGL)=819.701 | | E(DIHE)=2873.168 E(IMPR)=171.873 E(VDW )=1595.538 E(ELEC)=-26579.961 | | E(HARM)=0.000 E(CDIH)=10.566 E(NCS )=0.000 E(NOE )=88.672 | | 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)=10.500 E(kin)=13.870 temperature=0.762 | | Etotal =19.394 grad(E)=0.094 E(BOND)=24.349 E(ANGL)=10.673 | | E(DIHE)=4.496 E(IMPR)=4.077 E(VDW )=17.005 E(ELEC)=26.075 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=4.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16799.794 E(kin)=2752.007 temperature=151.278 | | Etotal =-19551.801 grad(E)=19.571 E(BOND)=1382.852 E(ANGL)=831.962 | | E(DIHE)=2870.568 E(IMPR)=174.240 E(VDW )=1500.126 E(ELEC)=-26411.029 | | E(HARM)=0.000 E(CDIH)=11.572 E(NCS )=0.000 E(NOE )=87.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.250 E(kin)=36.596 temperature=2.012 | | Etotal =125.045 grad(E)=0.299 E(BOND)=24.494 E(ANGL)=25.880 | | E(DIHE)=6.580 E(IMPR)=7.456 E(VDW )=93.106 E(ELEC)=174.908 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=4.128 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 832812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16940.204 E(kin)=2710.871 temperature=149.017 | | Etotal =-19651.075 grad(E)=19.419 E(BOND)=1382.480 E(ANGL)=842.046 | | E(DIHE)=2848.343 E(IMPR)=156.839 E(VDW )=1535.849 E(ELEC)=-26513.661 | | E(HARM)=0.000 E(CDIH)=7.239 E(NCS )=0.000 E(NOE )=89.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16917.628 E(kin)=2735.388 temperature=150.364 | | Etotal =-19653.016 grad(E)=19.392 E(BOND)=1378.841 E(ANGL)=824.389 | | E(DIHE)=2860.517 E(IMPR)=169.843 E(VDW )=1538.307 E(ELEC)=-26520.269 | | E(HARM)=0.000 E(CDIH)=9.275 E(NCS )=0.000 E(NOE )=86.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.764 E(kin)=16.337 temperature=0.898 | | Etotal =28.637 grad(E)=0.178 E(BOND)=22.567 E(ANGL)=11.985 | | E(DIHE)=6.665 E(IMPR)=5.372 E(VDW )=10.637 E(ELEC)=23.475 | | E(HARM)=0.000 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=3.878 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16829.252 E(kin)=2747.852 temperature=151.049 | | Etotal =-19577.105 grad(E)=19.526 E(BOND)=1381.849 E(ANGL)=830.069 | | E(DIHE)=2868.055 E(IMPR)=173.141 E(VDW )=1509.671 E(ELEC)=-26438.339 | | E(HARM)=0.000 E(CDIH)=10.998 E(NCS )=0.000 E(NOE )=87.451 | | 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)=144.383 E(kin)=33.511 temperature=1.842 | | Etotal =117.699 grad(E)=0.285 E(BOND)=24.090 E(ANGL)=23.431 | | E(DIHE)=7.907 E(IMPR)=7.248 E(VDW )=82.481 E(ELEC)=159.122 | | E(HARM)=0.000 E(CDIH)=1.892 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/ps] : 0.01012 0.01782 0.00764 ang. mom. [amu A/ps] : -2850.54848 28115.32301 61505.01579 kin. ener. [Kcal/mol] : 0.17437 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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)=-17326.373 E(kin)=2289.461 temperature=125.852 | | Etotal =-19615.834 grad(E)=19.604 E(BOND)=1382.480 E(ANGL)=871.706 | | E(DIHE)=2848.343 E(IMPR)=162.420 E(VDW )=1535.849 E(ELEC)=-26513.661 | | E(HARM)=0.000 E(CDIH)=7.239 E(NCS )=0.000 E(NOE )=89.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 833185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17818.899 E(kin)=2259.378 temperature=124.198 | | Etotal =-20078.278 grad(E)=18.143 E(BOND)=1296.318 E(ANGL)=743.255 | | E(DIHE)=2854.120 E(IMPR)=163.442 E(VDW )=1574.890 E(ELEC)=-26805.626 | | E(HARM)=0.000 E(CDIH)=6.417 E(NCS )=0.000 E(NOE )=88.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17656.511 E(kin)=2333.189 temperature=128.255 | | Etotal =-19989.700 grad(E)=18.234 E(BOND)=1289.295 E(ANGL)=762.262 | | E(DIHE)=2855.992 E(IMPR)=159.581 E(VDW )=1514.256 E(ELEC)=-26665.999 | | E(HARM)=0.000 E(CDIH)=7.811 E(NCS )=0.000 E(NOE )=87.102 | | 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)=153.948 E(kin)=44.597 temperature=2.451 | | Etotal =122.191 grad(E)=0.398 E(BOND)=31.096 E(ANGL)=26.441 | | E(DIHE)=4.344 E(IMPR)=4.052 E(VDW )=27.339 E(ELEC)=87.890 | | E(HARM)=0.000 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=3.606 | | 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 833323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17916.025 E(kin)=2293.448 temperature=126.071 | | Etotal =-20209.473 grad(E)=17.650 E(BOND)=1282.832 E(ANGL)=712.009 | | E(DIHE)=2863.281 E(IMPR)=146.344 E(VDW )=1642.139 E(ELEC)=-26960.520 | | E(HARM)=0.000 E(CDIH)=11.051 E(NCS )=0.000 E(NOE )=93.390 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17865.838 E(kin)=2286.148 temperature=125.670 | | Etotal =-20151.986 grad(E)=17.834 E(BOND)=1271.628 E(ANGL)=730.544 | | E(DIHE)=2868.278 E(IMPR)=152.347 E(VDW )=1620.163 E(ELEC)=-26893.645 | | E(HARM)=0.000 E(CDIH)=9.080 E(NCS )=0.000 E(NOE )=89.619 | | 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)=34.718 E(kin)=20.434 temperature=1.123 | | Etotal =40.461 grad(E)=0.228 E(BOND)=19.859 E(ANGL)=12.890 | | E(DIHE)=5.286 E(IMPR)=6.762 E(VDW )=26.826 E(ELEC)=59.061 | | E(HARM)=0.000 E(CDIH)=1.353 E(NCS )=0.000 E(NOE )=4.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17761.174 E(kin)=2309.668 temperature=126.962 | | Etotal =-20070.843 grad(E)=18.034 E(BOND)=1280.461 E(ANGL)=746.403 | | E(DIHE)=2862.135 E(IMPR)=155.964 E(VDW )=1567.209 E(ELEC)=-26779.822 | | E(HARM)=0.000 E(CDIH)=8.445 E(NCS )=0.000 E(NOE )=88.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.994 E(kin)=41.910 temperature=2.304 | | Etotal =121.935 grad(E)=0.381 E(BOND)=27.544 E(ANGL)=26.156 | | E(DIHE)=7.819 E(IMPR)=6.645 E(VDW )=59.478 E(ELEC)=136.243 | | E(HARM)=0.000 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=4.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 833845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 834214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 834630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17953.676 E(kin)=2291.389 temperature=125.958 | | Etotal =-20245.065 grad(E)=17.520 E(BOND)=1265.656 E(ANGL)=697.221 | | E(DIHE)=2873.201 E(IMPR)=141.405 E(VDW )=1487.997 E(ELEC)=-26804.850 | | E(HARM)=0.000 E(CDIH)=8.133 E(NCS )=0.000 E(NOE )=86.172 | | 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)=-17936.031 E(kin)=2278.272 temperature=125.237 | | Etotal =-20214.303 grad(E)=17.699 E(BOND)=1255.819 E(ANGL)=729.695 | | E(DIHE)=2864.218 E(IMPR)=150.649 E(VDW )=1562.555 E(ELEC)=-26874.984 | | E(HARM)=0.000 E(CDIH)=9.214 E(NCS )=0.000 E(NOE )=88.530 | | 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)=9.235 E(kin)=13.855 temperature=0.762 | | Etotal =15.929 grad(E)=0.134 E(BOND)=16.428 E(ANGL)=13.227 | | E(DIHE)=4.257 E(IMPR)=6.932 E(VDW )=63.153 E(ELEC)=63.705 | | E(HARM)=0.000 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=2.464 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17819.460 E(kin)=2299.203 temperature=126.387 | | Etotal =-20118.663 grad(E)=17.923 E(BOND)=1272.247 E(ANGL)=740.834 | | E(DIHE)=2862.830 E(IMPR)=154.192 E(VDW )=1565.658 E(ELEC)=-26811.542 | | E(HARM)=0.000 E(CDIH)=8.702 E(NCS )=0.000 E(NOE )=88.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.758 E(kin)=38.131 temperature=2.096 | | Etotal =120.707 grad(E)=0.357 E(BOND)=27.032 E(ANGL)=24.009 | | E(DIHE)=6.911 E(IMPR)=7.192 E(VDW )=60.767 E(ELEC)=125.459 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=3.666 | | 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 835375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 836396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17927.509 E(kin)=2274.862 temperature=125.049 | | Etotal =-20202.371 grad(E)=17.812 E(BOND)=1256.054 E(ANGL)=751.336 | | E(DIHE)=2868.777 E(IMPR)=148.617 E(VDW )=1585.299 E(ELEC)=-26910.693 | | E(HARM)=0.000 E(CDIH)=9.029 E(NCS )=0.000 E(NOE )=89.212 | | 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)=-17943.195 E(kin)=2270.825 temperature=124.827 | | Etotal =-20214.020 grad(E)=17.704 E(BOND)=1256.422 E(ANGL)=721.221 | | E(DIHE)=2868.955 E(IMPR)=149.694 E(VDW )=1558.355 E(ELEC)=-26871.046 | | E(HARM)=0.000 E(CDIH)=10.965 E(NCS )=0.000 E(NOE )=91.413 | | 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)=6.190 E(kin)=12.652 temperature=0.695 | | Etotal =13.632 grad(E)=0.114 E(BOND)=12.513 E(ANGL)=16.323 | | E(DIHE)=3.600 E(IMPR)=5.881 E(VDW )=24.793 E(ELEC)=36.470 | | E(HARM)=0.000 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=4.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17850.394 E(kin)=2292.108 temperature=125.997 | | Etotal =-20142.502 grad(E)=17.868 E(BOND)=1268.291 E(ANGL)=735.931 | | E(DIHE)=2864.361 E(IMPR)=153.068 E(VDW )=1563.832 E(ELEC)=-26826.418 | | E(HARM)=0.000 E(CDIH)=9.267 E(NCS )=0.000 E(NOE )=89.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.360 E(kin)=35.798 temperature=1.968 | | Etotal =112.601 grad(E)=0.329 E(BOND)=25.182 E(ANGL)=23.897 | | E(DIHE)=6.790 E(IMPR)=7.158 E(VDW )=54.159 E(ELEC)=113.143 | | E(HARM)=0.000 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=4.107 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/ps] : 0.00252 0.00362 0.01165 ang. mom. [amu A/ps] : -64801.00771 106113.30539 -20372.17407 kin. ener. [Kcal/mol] : 0.05657 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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)=-18368.938 E(kin)=1808.648 temperature=99.421 | | Etotal =-20177.586 grad(E)=17.940 E(BOND)=1256.054 E(ANGL)=776.121 | | E(DIHE)=2868.777 E(IMPR)=148.617 E(VDW )=1585.299 E(ELEC)=-26910.693 | | E(HARM)=0.000 E(CDIH)=9.029 E(NCS )=0.000 E(NOE )=89.212 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 836542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18839.793 E(kin)=1840.730 temperature=101.185 | | Etotal =-20680.524 grad(E)=16.045 E(BOND)=1154.791 E(ANGL)=634.284 | | E(DIHE)=2859.127 E(IMPR)=131.956 E(VDW )=1639.201 E(ELEC)=-27195.504 | | E(HARM)=0.000 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=89.102 | | 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)=-18683.079 E(kin)=1876.624 temperature=103.158 | | Etotal =-20559.704 grad(E)=16.402 E(BOND)=1169.325 E(ANGL)=651.779 | | E(DIHE)=2861.201 E(IMPR)=139.943 E(VDW )=1582.769 E(ELEC)=-27063.407 | | E(HARM)=0.000 E(CDIH)=10.344 E(NCS )=0.000 E(NOE )=88.342 | | 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 50 steps ----------------------- | E(kin)+E(total)=147.300 E(kin)=40.722 temperature=2.238 | | Etotal =116.628 grad(E)=0.376 E(BOND)=23.023 E(ANGL)=30.723 | | E(DIHE)=5.847 E(IMPR)=4.622 E(VDW )=23.537 E(ELEC)=82.752 | | E(HARM)=0.000 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=2.427 | | 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 836734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 837218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 837483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18959.138 E(kin)=1812.149 temperature=99.614 | | Etotal =-20771.287 grad(E)=15.801 E(BOND)=1180.781 E(ANGL)=618.704 | | E(DIHE)=2864.638 E(IMPR)=130.282 E(VDW )=1714.814 E(ELEC)=-27377.179 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=90.906 | | 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)=-18912.217 E(kin)=1832.931 temperature=100.756 | | Etotal =-20745.148 grad(E)=15.918 E(BOND)=1149.059 E(ANGL)=634.048 | | E(DIHE)=2863.899 E(IMPR)=134.355 E(VDW )=1689.806 E(ELEC)=-27312.357 | | E(HARM)=0.000 E(CDIH)=9.063 E(NCS )=0.000 E(NOE )=86.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.189 E(kin)=16.574 temperature=0.911 | | Etotal =39.781 grad(E)=0.218 E(BOND)=17.392 E(ANGL)=11.685 | | E(DIHE)=2.646 E(IMPR)=4.950 E(VDW )=22.698 E(ELEC)=57.096 | | E(HARM)=0.000 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=2.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18797.648 E(kin)=1854.778 temperature=101.957 | | Etotal =-20652.426 grad(E)=16.160 E(BOND)=1159.192 E(ANGL)=642.913 | | E(DIHE)=2862.550 E(IMPR)=137.149 E(VDW )=1636.288 E(ELEC)=-27187.882 | | E(HARM)=0.000 E(CDIH)=9.703 E(NCS )=0.000 E(NOE )=87.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.553 E(kin)=37.997 temperature=2.089 | | Etotal =127.239 grad(E)=0.391 E(BOND)=22.780 E(ANGL)=24.876 | | E(DIHE)=4.734 E(IMPR)=5.545 E(VDW )=58.300 E(ELEC)=143.346 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=2.590 | | 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 838004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18938.532 E(kin)=1837.379 temperature=101.001 | | Etotal =-20775.911 grad(E)=15.566 E(BOND)=1154.294 E(ANGL)=634.544 | | E(DIHE)=2852.326 E(IMPR)=134.095 E(VDW )=1695.231 E(ELEC)=-27344.355 | | E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=91.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18944.817 E(kin)=1816.904 temperature=99.875 | | Etotal =-20761.721 grad(E)=15.849 E(BOND)=1149.802 E(ANGL)=632.789 | | E(DIHE)=2866.468 E(IMPR)=135.474 E(VDW )=1707.524 E(ELEC)=-27347.300 | | E(HARM)=0.000 E(CDIH)=7.526 E(NCS )=0.000 E(NOE )=85.996 | | 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)=14.074 E(kin)=15.097 temperature=0.830 | | Etotal =19.769 grad(E)=0.183 E(BOND)=17.572 E(ANGL)=6.629 | | E(DIHE)=5.993 E(IMPR)=4.623 E(VDW )=9.212 E(ELEC)=28.047 | | E(HARM)=0.000 E(CDIH)=1.630 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 150 steps ----------------------------- | E(kin)+E(total)=-18846.704 E(kin)=1842.153 temperature=101.263 | | Etotal =-20688.858 grad(E)=16.057 E(BOND)=1156.062 E(ANGL)=639.538 | | E(DIHE)=2863.856 E(IMPR)=136.591 E(VDW )=1660.033 E(ELEC)=-27241.021 | | E(HARM)=0.000 E(CDIH)=8.978 E(NCS )=0.000 E(NOE )=87.106 | | 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 150 steps ----------------------- | E(kin)+E(total)=146.382 E(kin)=36.841 temperature=2.025 | | Etotal =116.525 grad(E)=0.367 E(BOND)=21.644 E(ANGL)=21.213 | | E(DIHE)=5.507 E(IMPR)=5.314 E(VDW )=58.497 E(ELEC)=140.030 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=3.001 | | 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 838747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 839263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18931.498 E(kin)=1810.724 temperature=99.536 | | Etotal =-20742.222 grad(E)=15.888 E(BOND)=1156.900 E(ANGL)=650.576 | | E(DIHE)=2858.921 E(IMPR)=138.003 E(VDW )=1726.567 E(ELEC)=-27370.137 | | E(HARM)=0.000 E(CDIH)=8.008 E(NCS )=0.000 E(NOE )=88.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18930.159 E(kin)=1818.154 temperature=99.944 | | Etotal =-20748.313 grad(E)=15.884 E(BOND)=1155.330 E(ANGL)=636.260 | | E(DIHE)=2855.557 E(IMPR)=137.123 E(VDW )=1688.137 E(ELEC)=-27314.830 | | E(HARM)=0.000 E(CDIH)=6.981 E(NCS )=0.000 E(NOE )=87.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.550 E(kin)=12.671 temperature=0.697 | | Etotal =12.842 grad(E)=0.140 E(BOND)=20.491 E(ANGL)=6.271 | | E(DIHE)=3.311 E(IMPR)=4.187 E(VDW )=20.254 E(ELEC)=31.045 | | E(HARM)=0.000 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=3.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18867.568 E(kin)=1836.153 temperature=100.933 | | Etotal =-20703.721 grad(E)=16.014 E(BOND)=1155.879 E(ANGL)=638.719 | | E(DIHE)=2861.782 E(IMPR)=136.724 E(VDW )=1667.059 E(ELEC)=-27259.473 | | E(HARM)=0.000 E(CDIH)=8.479 E(NCS )=0.000 E(NOE )=87.111 | | 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 200 steps ----------------------- | E(kin)+E(total)=131.850 E(kin)=34.148 temperature=1.877 | | Etotal =104.343 grad(E)=0.334 E(BOND)=21.364 E(ANGL)=18.690 | | E(DIHE)=6.197 E(IMPR)=5.061 E(VDW )=53.076 E(ELEC)=126.367 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=3.272 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/ps] : -0.02748 -0.00070 0.00270 ang. mom. [amu A/ps] : 80665.22503 -65898.71500 141675.20954 kin. ener. [Kcal/mol] : 0.27818 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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)=-19374.795 E(kin)=1367.427 temperature=75.167 | | Etotal =-20742.222 grad(E)=15.888 E(BOND)=1156.900 E(ANGL)=650.576 | | E(DIHE)=2858.921 E(IMPR)=138.003 E(VDW )=1726.567 E(ELEC)=-27370.137 | | E(HARM)=0.000 E(CDIH)=8.008 E(NCS )=0.000 E(NOE )=88.940 | | 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 839894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19860.249 E(kin)=1402.637 temperature=77.103 | | Etotal =-21262.885 grad(E)=13.538 E(BOND)=1053.377 E(ANGL)=541.516 | | E(DIHE)=2850.104 E(IMPR)=112.732 E(VDW )=1704.943 E(ELEC)=-27623.740 | | E(HARM)=0.000 E(CDIH)=7.484 E(NCS )=0.000 E(NOE )=90.699 | | 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)=-19678.229 E(kin)=1423.562 temperature=78.253 | | Etotal =-21101.791 grad(E)=14.327 E(BOND)=1067.343 E(ANGL)=560.811 | | E(DIHE)=2854.176 E(IMPR)=123.522 E(VDW )=1665.589 E(ELEC)=-27466.547 | | E(HARM)=0.000 E(CDIH)=7.317 E(NCS )=0.000 E(NOE )=85.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.635 E(kin)=34.895 temperature=1.918 | | Etotal =124.658 grad(E)=0.444 E(BOND)=27.719 E(ANGL)=24.320 | | E(DIHE)=3.325 E(IMPR)=5.210 E(VDW )=33.686 E(ELEC)=75.667 | | E(HARM)=0.000 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=2.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 840271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 840895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19946.222 E(kin)=1372.657 temperature=75.455 | | Etotal =-21318.879 grad(E)=13.676 E(BOND)=1088.900 E(ANGL)=516.676 | | E(DIHE)=2852.168 E(IMPR)=115.993 E(VDW )=1791.295 E(ELEC)=-27777.192 | | E(HARM)=0.000 E(CDIH)=7.262 E(NCS )=0.000 E(NOE )=86.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19911.912 E(kin)=1374.507 temperature=75.557 | | Etotal =-21286.419 grad(E)=13.768 E(BOND)=1044.331 E(ANGL)=532.513 | | E(DIHE)=2854.089 E(IMPR)=113.188 E(VDW )=1749.174 E(ELEC)=-27672.438 | | E(HARM)=0.000 E(CDIH)=7.415 E(NCS )=0.000 E(NOE )=85.310 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.109 E(kin)=13.268 temperature=0.729 | | Etotal =24.477 grad(E)=0.195 E(BOND)=21.654 E(ANGL)=8.795 | | E(DIHE)=2.518 E(IMPR)=2.798 E(VDW )=29.455 E(ELEC)=53.961 | | E(HARM)=0.000 E(CDIH)=0.914 E(NCS )=0.000 E(NOE )=2.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19795.071 E(kin)=1399.034 temperature=76.905 | | Etotal =-21194.105 grad(E)=14.047 E(BOND)=1055.837 E(ANGL)=546.662 | | E(DIHE)=2854.132 E(IMPR)=118.355 E(VDW )=1707.381 E(ELEC)=-27569.493 | | E(HARM)=0.000 E(CDIH)=7.366 E(NCS )=0.000 E(NOE )=85.654 | | 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 100 steps ----------------------- | E(kin)+E(total)=158.079 E(kin)=36.034 temperature=1.981 | | Etotal =128.807 grad(E)=0.443 E(BOND)=27.405 E(ANGL)=23.121 | | E(DIHE)=2.950 E(IMPR)=6.647 E(VDW )=52.419 E(ELEC)=122.133 | | E(HARM)=0.000 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=2.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 841225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 841745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19932.162 E(kin)=1358.020 temperature=74.650 | | Etotal =-21290.182 grad(E)=13.715 E(BOND)=1033.070 E(ANGL)=540.375 | | E(DIHE)=2843.889 E(IMPR)=111.301 E(VDW )=1729.482 E(ELEC)=-27643.977 | | E(HARM)=0.000 E(CDIH)=6.642 E(NCS )=0.000 E(NOE )=89.036 | | 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)=-19948.712 E(kin)=1362.314 temperature=74.886 | | Etotal =-21311.026 grad(E)=13.680 E(BOND)=1039.089 E(ANGL)=532.678 | | E(DIHE)=2849.035 E(IMPR)=111.928 E(VDW )=1789.767 E(ELEC)=-27728.185 | | E(HARM)=0.000 E(CDIH)=8.054 E(NCS )=0.000 E(NOE )=86.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.244 E(kin)=12.564 temperature=0.691 | | Etotal =14.919 grad(E)=0.157 E(BOND)=20.276 E(ANGL)=9.776 | | E(DIHE)=6.426 E(IMPR)=4.566 E(VDW )=22.184 E(ELEC)=33.026 | | E(HARM)=0.000 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=2.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19846.284 E(kin)=1386.794 temperature=76.232 | | Etotal =-21233.079 grad(E)=13.925 E(BOND)=1050.254 E(ANGL)=542.001 | | E(DIHE)=2852.433 E(IMPR)=116.213 E(VDW )=1734.843 E(ELEC)=-27622.390 | | E(HARM)=0.000 E(CDIH)=7.595 E(NCS )=0.000 E(NOE )=85.972 | | 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 150 steps ----------------------- | E(kin)+E(total)=148.047 E(kin)=34.898 temperature=1.918 | | Etotal =119.050 grad(E)=0.411 E(BOND)=26.458 E(ANGL)=20.777 | | E(DIHE)=5.033 E(IMPR)=6.752 E(VDW )=59.196 E(ELEC)=126.111 | | E(HARM)=0.000 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=2.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 842115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 842474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19899.513 E(kin)=1342.000 temperature=73.770 | | Etotal =-21241.513 grad(E)=14.058 E(BOND)=1046.042 E(ANGL)=562.541 | | E(DIHE)=2850.763 E(IMPR)=112.778 E(VDW )=1742.118 E(ELEC)=-27651.162 | | E(HARM)=0.000 E(CDIH)=9.421 E(NCS )=0.000 E(NOE )=85.985 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19915.188 E(kin)=1360.396 temperature=74.781 | | Etotal =-21275.585 grad(E)=13.757 E(BOND)=1041.291 E(ANGL)=531.013 | | E(DIHE)=2846.590 E(IMPR)=115.046 E(VDW )=1725.788 E(ELEC)=-27630.831 | | E(HARM)=0.000 E(CDIH)=8.521 E(NCS )=0.000 E(NOE )=86.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.177 E(kin)=11.001 temperature=0.605 | | Etotal =13.212 grad(E)=0.162 E(BOND)=18.979 E(ANGL)=10.111 | | E(DIHE)=4.990 E(IMPR)=3.880 E(VDW )=10.229 E(ELEC)=21.115 | | E(HARM)=0.000 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=3.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19863.510 E(kin)=1380.195 temperature=75.869 | | Etotal =-21243.705 grad(E)=13.883 E(BOND)=1048.013 E(ANGL)=539.254 | | E(DIHE)=2850.972 E(IMPR)=115.921 E(VDW )=1732.579 E(ELEC)=-27624.500 | | E(HARM)=0.000 E(CDIH)=7.827 E(NCS )=0.000 E(NOE )=86.229 | | 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 200 steps ----------------------- | E(kin)+E(total)=131.687 E(kin)=32.777 temperature=1.802 | | Etotal =104.938 grad(E)=0.372 E(BOND)=25.103 E(ANGL)=19.287 | | E(DIHE)=5.624 E(IMPR)=6.181 E(VDW )=51.669 E(ELEC)=109.786 | | E(HARM)=0.000 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=2.792 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/ps] : 0.00339 -0.01583 0.00799 ang. mom. [amu A/ps] : 62031.49587 -4702.51239 -19186.79462 kin. ener. [Kcal/mol] : 0.11884 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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)=-20336.398 E(kin)=905.115 temperature=49.754 | | Etotal =-21241.513 grad(E)=14.058 E(BOND)=1046.042 E(ANGL)=562.541 | | E(DIHE)=2850.763 E(IMPR)=112.778 E(VDW )=1742.118 E(ELEC)=-27651.162 | | E(HARM)=0.000 E(CDIH)=9.421 E(NCS )=0.000 E(NOE )=85.985 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 843069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20845.386 E(kin)=924.969 temperature=50.846 | | Etotal =-21770.356 grad(E)=11.390 E(BOND)=943.640 E(ANGL)=447.470 | | E(DIHE)=2843.877 E(IMPR)=90.252 E(VDW )=1744.887 E(ELEC)=-27931.387 | | E(HARM)=0.000 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=84.395 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20665.578 E(kin)=971.660 temperature=53.412 | | Etotal =-21637.238 grad(E)=11.819 E(BOND)=953.130 E(ANGL)=458.930 | | E(DIHE)=2846.940 E(IMPR)=99.382 E(VDW )=1701.525 E(ELEC)=-27790.624 | | E(HARM)=0.000 E(CDIH)=7.614 E(NCS )=0.000 E(NOE )=85.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.910 E(kin)=38.648 temperature=2.124 | | Etotal =127.731 grad(E)=0.608 E(BOND)=22.426 E(ANGL)=26.101 | | E(DIHE)=3.381 E(IMPR)=3.596 E(VDW )=16.805 E(ELEC)=89.761 | | E(HARM)=0.000 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=1.560 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 844090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20927.901 E(kin)=924.253 temperature=50.806 | | Etotal =-21852.154 grad(E)=10.806 E(BOND)=962.642 E(ANGL)=420.589 | | E(DIHE)=2844.552 E(IMPR)=90.405 E(VDW )=1858.599 E(ELEC)=-28119.570 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=84.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20896.373 E(kin)=919.258 temperature=50.532 | | Etotal =-21815.631 grad(E)=11.156 E(BOND)=937.618 E(ANGL)=436.553 | | E(DIHE)=2844.341 E(IMPR)=91.772 E(VDW )=1824.232 E(ELEC)=-28041.583 | | E(HARM)=0.000 E(CDIH)=6.687 E(NCS )=0.000 E(NOE )=84.748 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.795 E(kin)=13.758 temperature=0.756 | | Etotal =23.749 grad(E)=0.313 E(BOND)=14.766 E(ANGL)=12.153 | | E(DIHE)=1.454 E(IMPR)=3.181 E(VDW )=31.478 E(ELEC)=53.398 | | E(HARM)=0.000 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=2.475 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20780.975 E(kin)=945.459 temperature=51.972 | | Etotal =-21726.434 grad(E)=11.488 E(BOND)=945.374 E(ANGL)=447.741 | | E(DIHE)=2845.641 E(IMPR)=95.577 E(VDW )=1762.879 E(ELEC)=-27916.103 | | E(HARM)=0.000 E(CDIH)=7.151 E(NCS )=0.000 E(NOE )=85.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.894 E(kin)=39.089 temperature=2.149 | | Etotal =128.045 grad(E)=0.586 E(BOND)=20.509 E(ANGL)=23.231 | | E(DIHE)=2.909 E(IMPR)=5.099 E(VDW )=66.339 E(ELEC)=145.600 | | E(HARM)=0.000 E(CDIH)=1.158 E(NCS )=0.000 E(NOE )=2.143 | | 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 844808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20921.272 E(kin)=930.327 temperature=51.140 | | Etotal =-21851.599 grad(E)=10.906 E(BOND)=926.532 E(ANGL)=435.471 | | E(DIHE)=2844.285 E(IMPR)=89.450 E(VDW )=1872.441 E(ELEC)=-28116.050 | | E(HARM)=0.000 E(CDIH)=6.713 E(NCS )=0.000 E(NOE )=89.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20926.132 E(kin)=909.139 temperature=49.975 | | Etotal =-21835.271 grad(E)=11.078 E(BOND)=934.971 E(ANGL)=431.308 | | E(DIHE)=2847.956 E(IMPR)=91.336 E(VDW )=1863.960 E(ELEC)=-28094.847 | | E(HARM)=0.000 E(CDIH)=7.011 E(NCS )=0.000 E(NOE )=83.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.784 E(kin)=10.818 temperature=0.595 | | Etotal =12.102 grad(E)=0.205 E(BOND)=15.610 E(ANGL)=9.356 | | E(DIHE)=2.398 E(IMPR)=2.268 E(VDW )=4.680 E(ELEC)=15.147 | | E(HARM)=0.000 E(CDIH)=0.727 E(NCS )=0.000 E(NOE )=3.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20829.361 E(kin)=933.352 temperature=51.306 | | Etotal =-21762.713 grad(E)=11.351 E(BOND)=941.907 E(ANGL)=442.263 | | E(DIHE)=2846.413 E(IMPR)=94.163 E(VDW )=1796.573 E(ELEC)=-27975.685 | | E(HARM)=0.000 E(CDIH)=7.104 E(NCS )=0.000 E(NOE )=84.549 | | 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 150 steps ----------------------- | E(kin)+E(total)=148.160 E(kin)=36.753 temperature=2.020 | | Etotal =116.669 grad(E)=0.529 E(BOND)=19.639 E(ANGL)=21.189 | | E(DIHE)=2.958 E(IMPR)=4.801 E(VDW )=72.193 E(ELEC)=145.976 | | E(HARM)=0.000 E(CDIH)=1.037 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 | ------------------------------------------------------------------------------- NBONDS: found 845622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 846282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 846799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20892.921 E(kin)=903.915 temperature=49.688 | | Etotal =-21796.836 grad(E)=11.328 E(BOND)=934.962 E(ANGL)=447.702 | | E(DIHE)=2843.649 E(IMPR)=96.103 E(VDW )=1835.000 E(ELEC)=-28045.762 | | E(HARM)=0.000 E(CDIH)=7.262 E(NCS )=0.000 E(NOE )=84.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20906.685 E(kin)=905.783 temperature=49.791 | | Etotal =-21812.467 grad(E)=11.135 E(BOND)=939.878 E(ANGL)=438.575 | | E(DIHE)=2847.720 E(IMPR)=94.530 E(VDW )=1854.137 E(ELEC)=-28076.844 | | E(HARM)=0.000 E(CDIH)=6.760 E(NCS )=0.000 E(NOE )=82.778 | | 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)=9.878 E(kin)=6.105 temperature=0.336 | | Etotal =10.580 grad(E)=0.101 E(BOND)=14.149 E(ANGL)=7.105 | | E(DIHE)=2.705 E(IMPR)=3.408 E(VDW )=15.310 E(ELEC)=23.881 | | E(HARM)=0.000 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=2.104 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20848.692 E(kin)=926.460 temperature=50.927 | | Etotal =-21775.152 grad(E)=11.297 E(BOND)=941.399 E(ANGL)=441.341 | | E(DIHE)=2846.739 E(IMPR)=94.255 E(VDW )=1810.964 E(ELEC)=-28000.974 | | E(HARM)=0.000 E(CDIH)=7.018 E(NCS )=0.000 E(NOE )=84.106 | | 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 200 steps ----------------------- | E(kin)+E(total)=132.699 E(kin)=34.131 temperature=1.876 | | Etotal =103.445 grad(E)=0.470 E(BOND)=18.442 E(ANGL)=18.759 | | E(DIHE)=2.952 E(IMPR)=4.496 E(VDW )=67.740 E(ELEC)=134.325 | | E(HARM)=0.000 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=2.771 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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 6103 SELRPN: 979 atoms have been selected out of 6103 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 6103 SELRPN: 979 atoms have been selected out of 6103 SELRPN: 979 atoms have been selected out of 6103 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 SELRPN: 6103 atoms have been selected out of 6103 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 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 SELRPN: 10 atoms have been selected out of 6103 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 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 SELRPN: 7 atoms have been selected out of 6103 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 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 SELRPN: 12 atoms have been selected out of 6103 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 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 SELRPN: 5 atoms have been selected out of 6103 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 119 atoms have been selected out of 6103 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 SELRPN: 124 atoms have been selected out of 6103 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6103 atoms have been selected out of 6103 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= 18309 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/ps] : 0.01253 -0.00587 -0.00953 ang. mom. [amu A/ps] : 89211.34510 -17390.80228 61355.97207 kin. ener. [Kcal/mol] : 0.10297 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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)=-21347.844 E(kin)=448.992 temperature=24.681 | | Etotal =-21796.836 grad(E)=11.328 E(BOND)=934.962 E(ANGL)=447.702 | | E(DIHE)=2843.649 E(IMPR)=96.103 E(VDW )=1835.000 E(ELEC)=-28045.762 | | E(HARM)=0.000 E(CDIH)=7.262 E(NCS )=0.000 E(NOE )=84.248 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21834.539 E(kin)=475.134 temperature=26.118 | | Etotal =-22309.672 grad(E)=7.804 E(BOND)=830.445 E(ANGL)=344.833 | | E(DIHE)=2838.560 E(IMPR)=73.061 E(VDW )=1874.684 E(ELEC)=-28360.502 | | E(HARM)=0.000 E(CDIH)=6.501 E(NCS )=0.000 E(NOE )=82.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21654.881 E(kin)=514.259 temperature=28.269 | | Etotal =-22169.140 grad(E)=8.562 E(BOND)=849.711 E(ANGL)=360.238 | | E(DIHE)=2842.765 E(IMPR)=78.676 E(VDW )=1836.288 E(ELEC)=-28224.627 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=81.570 | | 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)=149.218 E(kin)=32.899 temperature=1.808 | | Etotal =123.834 grad(E)=0.718 E(BOND)=19.757 E(ANGL)=23.665 | | E(DIHE)=1.654 E(IMPR)=4.415 E(VDW )=16.312 E(ELEC)=95.569 | | E(HARM)=0.000 E(CDIH)=0.544 E(NCS )=0.000 E(NOE )=1.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 847225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21894.754 E(kin)=459.181 temperature=25.241 | | Etotal =-22353.936 grad(E)=7.446 E(BOND)=847.865 E(ANGL)=325.500 | | E(DIHE)=2840.434 E(IMPR)=69.289 E(VDW )=1924.454 E(ELEC)=-28451.452 | | E(HARM)=0.000 E(CDIH)=6.876 E(NCS )=0.000 E(NOE )=83.098 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-21868.627 E(kin)=461.703 temperature=25.380 | | Etotal =-22330.330 grad(E)=7.723 E(BOND)=831.244 E(ANGL)=333.708 | | E(DIHE)=2842.321 E(IMPR)=71.907 E(VDW )=1917.190 E(ELEC)=-28416.178 | | E(HARM)=0.000 E(CDIH)=6.687 E(NCS )=0.000 E(NOE )=82.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.535 E(kin)=10.415 temperature=0.572 | | Etotal =17.780 grad(E)=0.313 E(BOND)=10.492 E(ANGL)=8.426 | | E(DIHE)=1.642 E(IMPR)=1.609 E(VDW )=18.546 E(ELEC)=30.651 | | E(HARM)=0.000 E(CDIH)=0.551 E(NCS )=0.000 E(NOE )=1.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21761.754 E(kin)=487.981 temperature=26.824 | | Etotal =-22249.735 grad(E)=8.143 E(BOND)=840.477 E(ANGL)=346.973 | | E(DIHE)=2842.543 E(IMPR)=75.292 E(VDW )=1876.739 E(ELEC)=-28320.402 | | E(HARM)=0.000 E(CDIH)=6.463 E(NCS )=0.000 E(NOE )=82.180 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.584 E(kin)=35.860 temperature=1.971 | | Etotal =119.670 grad(E)=0.694 E(BOND)=18.316 E(ANGL)=22.169 | | E(DIHE)=1.663 E(IMPR)=4.743 E(VDW )=44.060 E(ELEC)=119.203 | | E(HARM)=0.000 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=1.541 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 847270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 847383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21876.965 E(kin)=464.353 temperature=25.526 | | Etotal =-22341.318 grad(E)=7.489 E(BOND)=821.882 E(ANGL)=339.794 | | E(DIHE)=2841.722 E(IMPR)=68.816 E(VDW )=1892.758 E(ELEC)=-28392.886 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=81.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21888.344 E(kin)=452.767 temperature=24.889 | | Etotal =-22341.111 grad(E)=7.645 E(BOND)=828.817 E(ANGL)=337.413 | | E(DIHE)=2841.477 E(IMPR)=70.104 E(VDW )=1910.288 E(ELEC)=-28416.135 | | E(HARM)=0.000 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=80.809 | | 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)=5.571 E(kin)=8.241 temperature=0.453 | | Etotal =10.298 grad(E)=0.211 E(BOND)=9.991 E(ANGL)=5.541 | | E(DIHE)=1.684 E(IMPR)=2.219 E(VDW )=6.866 E(ELEC)=12.293 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=0.909 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21803.951 E(kin)=476.243 temperature=26.179 | | Etotal =-22280.194 grad(E)=7.977 E(BOND)=836.591 E(ANGL)=343.786 | | E(DIHE)=2842.188 E(IMPR)=73.562 E(VDW )=1887.922 E(ELEC)=-28352.313 | | E(HARM)=0.000 E(CDIH)=6.347 E(NCS )=0.000 E(NOE )=81.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.706 E(kin)=33.993 temperature=1.869 | | Etotal =106.949 grad(E)=0.626 E(BOND)=16.945 E(ANGL)=18.926 | | E(DIHE)=1.744 E(IMPR)=4.756 E(VDW )=39.497 E(ELEC)=107.517 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=1.508 | | 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 847620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21841.028 E(kin)=440.416 temperature=24.210 | | Etotal =-22281.444 grad(E)=8.090 E(BOND)=836.351 E(ANGL)=358.728 | | E(DIHE)=2841.522 E(IMPR)=72.122 E(VDW )=1910.836 E(ELEC)=-28395.308 | | E(HARM)=0.000 E(CDIH)=7.239 E(NCS )=0.000 E(NOE )=87.067 | | 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)=-21865.827 E(kin)=450.151 temperature=24.745 | | Etotal =-22315.978 grad(E)=7.743 E(BOND)=829.874 E(ANGL)=338.473 | | E(DIHE)=2842.626 E(IMPR)=71.227 E(VDW )=1889.039 E(ELEC)=-28376.488 | | E(HARM)=0.000 E(CDIH)=6.786 E(NCS )=0.000 E(NOE )=82.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.980 E(kin)=5.986 temperature=0.329 | | Etotal =14.786 grad(E)=0.149 E(BOND)=9.442 E(ANGL)=6.474 | | E(DIHE)=1.244 E(IMPR)=2.173 E(VDW )=10.009 E(ELEC)=9.987 | | E(HARM)=0.000 E(CDIH)=0.690 E(NCS )=0.000 E(NOE )=1.726 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21819.420 E(kin)=469.720 temperature=25.821 | | Etotal =-22289.140 grad(E)=7.918 E(BOND)=834.912 E(ANGL)=342.458 | | E(DIHE)=2842.297 E(IMPR)=72.979 E(VDW )=1888.201 E(ELEC)=-28358.357 | | E(HARM)=0.000 E(CDIH)=6.456 E(NCS )=0.000 E(NOE )=81.914 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.509 E(kin)=31.674 temperature=1.741 | | Etotal =94.199 grad(E)=0.556 E(BOND)=15.688 E(ANGL)=16.865 | | E(DIHE)=1.644 E(IMPR)=4.378 E(VDW )=34.573 E(ELEC)=93.832 | | E(HARM)=0.000 E(CDIH)=0.634 E(NCS )=0.000 E(NOE )=1.600 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.86539 -36.48058 -25.36719 velocity [A/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= 18309 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22281.444 grad(E)=8.090 E(BOND)=836.351 E(ANGL)=358.728 | | E(DIHE)=2841.522 E(IMPR)=72.122 E(VDW )=1910.836 E(ELEC)=-28395.308 | | E(HARM)=0.000 E(CDIH)=7.239 E(NCS )=0.000 E(NOE )=87.067 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-22289.417 grad(E)=7.856 E(BOND)=832.950 E(ANGL)=355.263 | | E(DIHE)=2841.439 E(IMPR)=71.344 E(VDW )=1910.722 E(ELEC)=-28395.397 | | E(HARM)=0.000 E(CDIH)=7.222 E(NCS )=0.000 E(NOE )=87.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-22350.558 grad(E)=5.898 E(BOND)=806.035 E(ANGL)=329.067 | | E(DIHE)=2840.731 E(IMPR)=66.116 E(VDW )=1909.778 E(ELEC)=-28396.200 | | E(HARM)=0.000 E(CDIH)=7.108 E(NCS )=0.000 E(NOE )=86.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-22420.243 grad(E)=4.758 E(BOND)=766.575 E(ANGL)=303.138 | | E(DIHE)=2839.202 E(IMPR)=67.950 E(VDW )=1907.906 E(ELEC)=-28398.391 | | E(HARM)=0.000 E(CDIH)=7.182 E(NCS )=0.000 E(NOE )=86.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-22437.782 grad(E)=7.452 E(BOND)=744.958 E(ANGL)=296.051 | | E(DIHE)=2839.137 E(IMPR)=83.745 E(VDW )=1905.809 E(ELEC)=-28400.403 | | E(HARM)=0.000 E(CDIH)=7.369 E(NCS )=0.000 E(NOE )=85.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-22449.599 grad(E)=4.173 E(BOND)=750.471 E(ANGL)=297.865 | | E(DIHE)=2839.118 E(IMPR)=62.925 E(VDW )=1906.562 E(ELEC)=-28399.622 | | E(HARM)=0.000 E(CDIH)=7.285 E(NCS )=0.000 E(NOE )=85.797 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-22481.948 grad(E)=2.385 E(BOND)=737.773 E(ANGL)=288.229 | | E(DIHE)=2838.858 E(IMPR)=56.883 E(VDW )=1904.924 E(ELEC)=-28401.280 | | E(HARM)=0.000 E(CDIH)=7.317 E(NCS )=0.000 E(NOE )=85.348 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-22489.365 grad(E)=2.749 E(BOND)=736.079 E(ANGL)=284.146 | | E(DIHE)=2838.750 E(IMPR)=57.937 E(VDW )=1903.850 E(ELEC)=-28402.547 | | E(HARM)=0.000 E(CDIH)=7.392 E(NCS )=0.000 E(NOE )=85.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-22502.519 grad(E)=3.426 E(BOND)=732.085 E(ANGL)=280.124 | | E(DIHE)=2837.861 E(IMPR)=59.303 E(VDW )=1902.132 E(ELEC)=-28405.678 | | E(HARM)=0.000 E(CDIH)=7.146 E(NCS )=0.000 E(NOE )=84.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-22503.306 grad(E)=2.718 E(BOND)=732.329 E(ANGL)=280.530 | | E(DIHE)=2837.990 E(IMPR)=56.688 E(VDW )=1902.442 E(ELEC)=-28405.075 | | E(HARM)=0.000 E(CDIH)=7.187 E(NCS )=0.000 E(NOE )=84.604 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-22516.988 grad(E)=2.929 E(BOND)=728.246 E(ANGL)=277.080 | | E(DIHE)=2837.849 E(IMPR)=57.880 E(VDW )=1900.430 E(ELEC)=-28409.547 | | E(HARM)=0.000 E(CDIH)=7.015 E(NCS )=0.000 E(NOE )=84.059 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-22516.988 grad(E)=2.941 E(BOND)=728.240 E(ANGL)=277.073 | | E(DIHE)=2837.849 E(IMPR)=57.920 E(VDW )=1900.423 E(ELEC)=-28409.564 | | E(HARM)=0.000 E(CDIH)=7.015 E(NCS )=0.000 E(NOE )=84.057 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-22535.921 grad(E)=1.835 E(BOND)=726.356 E(ANGL)=273.182 | | E(DIHE)=2838.183 E(IMPR)=54.028 E(VDW )=1897.831 E(ELEC)=-28415.905 | | E(HARM)=0.000 E(CDIH)=6.966 E(NCS )=0.000 E(NOE )=83.438 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-22539.196 grad(E)=2.347 E(BOND)=727.838 E(ANGL)=272.399 | | E(DIHE)=2838.496 E(IMPR)=55.469 E(VDW )=1896.413 E(ELEC)=-28419.838 | | E(HARM)=0.000 E(CDIH)=6.950 E(NCS )=0.000 E(NOE )=83.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-22554.077 grad(E)=2.535 E(BOND)=727.726 E(ANGL)=267.291 | | E(DIHE)=2838.578 E(IMPR)=57.123 E(VDW )=1893.731 E(ELEC)=-28427.926 | | E(HARM)=0.000 E(CDIH)=6.981 E(NCS )=0.000 E(NOE )=82.419 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-22554.118 grad(E)=2.672 E(BOND)=727.921 E(ANGL)=267.131 | | E(DIHE)=2838.587 E(IMPR)=57.643 E(VDW )=1893.599 E(ELEC)=-28428.371 | | E(HARM)=0.000 E(CDIH)=6.988 E(NCS )=0.000 E(NOE )=82.384 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-22570.083 grad(E)=2.460 E(BOND)=729.685 E(ANGL)=262.923 | | E(DIHE)=2838.586 E(IMPR)=57.078 E(VDW )=1890.948 E(ELEC)=-28437.961 | | E(HARM)=0.000 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=81.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-22570.162 grad(E)=2.637 E(BOND)=730.074 E(ANGL)=262.766 | | E(DIHE)=2838.594 E(IMPR)=57.693 E(VDW )=1890.778 E(ELEC)=-28438.680 | | E(HARM)=0.000 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=81.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-22589.231 grad(E)=2.085 E(BOND)=728.857 E(ANGL)=260.451 | | E(DIHE)=2839.331 E(IMPR)=56.426 E(VDW )=1888.101 E(ELEC)=-28450.223 | | E(HARM)=0.000 E(CDIH)=6.727 E(NCS )=0.000 E(NOE )=81.100 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-22590.194 grad(E)=2.565 E(BOND)=729.648 E(ANGL)=260.796 | | E(DIHE)=2839.563 E(IMPR)=58.060 E(VDW )=1887.523 E(ELEC)=-28453.439 | | E(HARM)=0.000 E(CDIH)=6.700 E(NCS )=0.000 E(NOE )=80.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-22596.457 grad(E)=4.651 E(BOND)=731.771 E(ANGL)=261.422 | | E(DIHE)=2839.944 E(IMPR)=66.283 E(VDW )=1884.912 E(ELEC)=-28468.085 | | E(HARM)=0.000 E(CDIH)=6.722 E(NCS )=0.000 E(NOE )=80.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-22601.541 grad(E)=2.592 E(BOND)=729.398 E(ANGL)=260.471 | | E(DIHE)=2839.771 E(IMPR)=57.882 E(VDW )=1885.768 E(ELEC)=-28462.234 | | E(HARM)=0.000 E(CDIH)=6.691 E(NCS )=0.000 E(NOE )=80.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-22613.000 grad(E)=1.719 E(BOND)=731.058 E(ANGL)=259.789 | | E(DIHE)=2839.789 E(IMPR)=55.374 E(VDW )=1884.058 E(ELEC)=-28470.439 | | E(HARM)=0.000 E(CDIH)=6.780 E(NCS )=0.000 E(NOE )=80.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-22613.001 grad(E)=1.735 E(BOND)=731.106 E(ANGL)=259.797 | | E(DIHE)=2839.789 E(IMPR)=55.407 E(VDW )=1884.045 E(ELEC)=-28470.516 | | E(HARM)=0.000 E(CDIH)=6.782 E(NCS )=0.000 E(NOE )=80.589 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-22619.389 grad(E)=1.500 E(BOND)=730.343 E(ANGL)=258.811 | | E(DIHE)=2839.846 E(IMPR)=54.178 E(VDW )=1883.082 E(ELEC)=-28472.835 | | E(HARM)=0.000 E(CDIH)=6.638 E(NCS )=0.000 E(NOE )=80.546 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-22619.793 grad(E)=1.903 E(BOND)=730.466 E(ANGL)=258.730 | | E(DIHE)=2839.872 E(IMPR)=54.781 E(VDW )=1882.804 E(ELEC)=-28473.579 | | E(HARM)=0.000 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=80.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-22626.211 grad(E)=2.068 E(BOND)=729.363 E(ANGL)=257.671 | | E(DIHE)=2839.790 E(IMPR)=54.600 E(VDW )=1881.583 E(ELEC)=-28476.111 | | E(HARM)=0.000 E(CDIH)=6.429 E(NCS )=0.000 E(NOE )=80.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22626.230 grad(E)=1.957 E(BOND)=729.361 E(ANGL)=257.687 | | E(DIHE)=2839.793 E(IMPR)=54.366 E(VDW )=1881.640 E(ELEC)=-28475.979 | | E(HARM)=0.000 E(CDIH)=6.436 E(NCS )=0.000 E(NOE )=80.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-22635.568 grad(E)=1.330 E(BOND)=727.464 E(ANGL)=256.407 | | E(DIHE)=2839.518 E(IMPR)=52.667 E(VDW )=1880.528 E(ELEC)=-28479.015 | | E(HARM)=0.000 E(CDIH)=6.457 E(NCS )=0.000 E(NOE )=80.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-22637.947 grad(E)=1.812 E(BOND)=727.337 E(ANGL)=256.399 | | E(DIHE)=2839.334 E(IMPR)=53.749 E(VDW )=1879.828 E(ELEC)=-28481.484 | | E(HARM)=0.000 E(CDIH)=6.509 E(NCS )=0.000 E(NOE )=80.381 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-22648.611 grad(E)=1.438 E(BOND)=726.105 E(ANGL)=256.629 | | E(DIHE)=2839.031 E(IMPR)=52.633 E(VDW )=1878.514 E(ELEC)=-28488.623 | | E(HARM)=0.000 E(CDIH)=6.628 E(NCS )=0.000 E(NOE )=80.473 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-22648.652 grad(E)=1.528 E(BOND)=726.249 E(ANGL)=256.772 | | E(DIHE)=2839.017 E(IMPR)=52.828 E(VDW )=1878.453 E(ELEC)=-28489.093 | | E(HARM)=0.000 E(CDIH)=6.641 E(NCS )=0.000 E(NOE )=80.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-22653.077 grad(E)=2.615 E(BOND)=725.417 E(ANGL)=256.789 | | E(DIHE)=2838.926 E(IMPR)=54.741 E(VDW )=1878.454 E(ELEC)=-28494.318 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=80.603 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-22654.018 grad(E)=1.788 E(BOND)=725.111 E(ANGL)=256.467 | | E(DIHE)=2838.937 E(IMPR)=52.882 E(VDW )=1878.408 E(ELEC)=-28492.782 | | E(HARM)=0.000 E(CDIH)=6.396 E(NCS )=0.000 E(NOE )=80.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-22658.618 grad(E)=1.679 E(BOND)=725.209 E(ANGL)=256.494 | | E(DIHE)=2838.652 E(IMPR)=52.397 E(VDW )=1878.771 E(ELEC)=-28496.991 | | E(HARM)=0.000 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=80.622 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-22658.713 grad(E)=1.452 E(BOND)=725.074 E(ANGL)=256.404 | | E(DIHE)=2838.684 E(IMPR)=52.018 E(VDW )=1878.713 E(ELEC)=-28496.467 | | E(HARM)=0.000 E(CDIH)=6.247 E(NCS )=0.000 E(NOE )=80.614 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-22663.649 grad(E)=1.135 E(BOND)=724.890 E(ANGL)=255.509 | | E(DIHE)=2838.427 E(IMPR)=51.436 E(VDW )=1879.077 E(ELEC)=-28499.950 | | E(HARM)=0.000 E(CDIH)=6.332 E(NCS )=0.000 E(NOE )=80.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-22666.338 grad(E)=1.818 E(BOND)=725.935 E(ANGL)=255.107 | | E(DIHE)=2838.119 E(IMPR)=52.592 E(VDW )=1879.761 E(ELEC)=-28505.013 | | E(HARM)=0.000 E(CDIH)=6.493 E(NCS )=0.000 E(NOE )=80.667 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-22670.868 grad(E)=2.375 E(BOND)=728.921 E(ANGL)=254.632 | | E(DIHE)=2837.889 E(IMPR)=54.318 E(VDW )=1881.377 E(ELEC)=-28515.360 | | E(HARM)=0.000 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=80.756 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-22671.761 grad(E)=1.606 E(BOND)=727.701 E(ANGL)=254.524 | | E(DIHE)=2837.945 E(IMPR)=52.312 E(VDW )=1880.855 E(ELEC)=-28512.384 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=80.725 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-22677.225 grad(E)=1.214 E(BOND)=728.256 E(ANGL)=253.853 | | E(DIHE)=2837.855 E(IMPR)=52.255 E(VDW )=1882.000 E(ELEC)=-28518.613 | | E(HARM)=0.000 E(CDIH)=6.387 E(NCS )=0.000 E(NOE )=80.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-22677.732 grad(E)=1.582 E(BOND)=728.913 E(ANGL)=253.849 | | E(DIHE)=2837.850 E(IMPR)=53.156 E(VDW )=1882.523 E(ELEC)=-28521.165 | | E(HARM)=0.000 E(CDIH)=6.332 E(NCS )=0.000 E(NOE )=80.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-22683.029 grad(E)=1.641 E(BOND)=729.598 E(ANGL)=253.605 | | E(DIHE)=2837.633 E(IMPR)=53.403 E(VDW )=1884.373 E(ELEC)=-28528.732 | | E(HARM)=0.000 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=80.861 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-22683.067 grad(E)=1.508 E(BOND)=729.444 E(ANGL)=253.560 | | E(DIHE)=2837.645 E(IMPR)=53.117 E(VDW )=1884.216 E(ELEC)=-28528.142 | | E(HARM)=0.000 E(CDIH)=6.237 E(NCS )=0.000 E(NOE )=80.856 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-22687.951 grad(E)=1.370 E(BOND)=729.148 E(ANGL)=253.073 | | E(DIHE)=2837.286 E(IMPR)=52.819 E(VDW )=1885.854 E(ELEC)=-28533.324 | | E(HARM)=0.000 E(CDIH)=6.345 E(NCS )=0.000 E(NOE )=80.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-22687.951 grad(E)=1.380 E(BOND)=729.154 E(ANGL)=253.075 | | E(DIHE)=2837.284 E(IMPR)=52.837 E(VDW )=1885.867 E(ELEC)=-28533.362 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=80.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-22693.001 grad(E)=0.986 E(BOND)=728.846 E(ANGL)=252.400 | | E(DIHE)=2836.868 E(IMPR)=51.928 E(VDW )=1887.404 E(ELEC)=-28537.538 | | E(HARM)=0.000 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=80.774 | | 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= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-22693.295 grad(E)=1.217 E(BOND)=729.150 E(ANGL)=252.438 | | E(DIHE)=2836.764 E(IMPR)=52.177 E(VDW )=1887.916 E(ELEC)=-28538.809 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=80.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-22696.025 grad(E)=2.103 E(BOND)=728.997 E(ANGL)=252.066 | | E(DIHE)=2836.737 E(IMPR)=53.827 E(VDW )=1889.679 E(ELEC)=-28543.964 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=80.650 | | 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= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-22696.389 grad(E)=1.535 E(BOND)=728.851 E(ANGL)=252.034 | | E(DIHE)=2836.740 E(IMPR)=52.699 E(VDW )=1889.208 E(ELEC)=-28542.651 | | E(HARM)=0.000 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=80.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0001 ----------------------- | Etotal =-22700.173 grad(E)=0.967 E(BOND)=728.733 E(ANGL)=251.999 | | E(DIHE)=2836.852 E(IMPR)=51.857 E(VDW )=1890.511 E(ELEC)=-28546.636 | | E(HARM)=0.000 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=80.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-22700.371 grad(E)=1.164 E(BOND)=728.923 E(ANGL)=252.145 | | E(DIHE)=2836.894 E(IMPR)=52.077 E(VDW )=1890.908 E(ELEC)=-28547.776 | | E(HARM)=0.000 E(CDIH)=5.880 E(NCS )=0.000 E(NOE )=80.578 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-22703.993 grad(E)=0.850 E(BOND)=727.704 E(ANGL)=251.595 | | E(DIHE)=2837.020 E(IMPR)=51.550 E(VDW )=1891.670 E(ELEC)=-28550.138 | | E(HARM)=0.000 E(CDIH)=6.073 E(NCS )=0.000 E(NOE )=80.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0003 ----------------------- | Etotal =-22705.842 grad(E)=1.228 E(BOND)=727.163 E(ANGL)=251.594 | | E(DIHE)=2837.230 E(IMPR)=51.800 E(VDW )=1892.846 E(ELEC)=-28553.393 | | E(HARM)=0.000 E(CDIH)=6.435 E(NCS )=0.000 E(NOE )=80.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-22707.252 grad(E)=2.411 E(BOND)=726.073 E(ANGL)=251.105 | | E(DIHE)=2837.392 E(IMPR)=54.881 E(VDW )=1894.963 E(ELEC)=-28558.203 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=80.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0002 ----------------------- | Etotal =-22708.982 grad(E)=1.281 E(BOND)=726.103 E(ANGL)=251.000 | | E(DIHE)=2837.312 E(IMPR)=52.092 E(VDW )=1894.009 E(ELEC)=-28556.163 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=80.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-22711.564 grad(E)=1.216 E(BOND)=725.685 E(ANGL)=250.621 | | E(DIHE)=2837.467 E(IMPR)=52.573 E(VDW )=1895.188 E(ELEC)=-28559.415 | | E(HARM)=0.000 E(CDIH)=5.895 E(NCS )=0.000 E(NOE )=80.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-22711.648 grad(E)=1.015 E(BOND)=725.646 E(ANGL)=250.611 | | E(DIHE)=2837.440 E(IMPR)=52.222 E(VDW )=1895.001 E(ELEC)=-28558.926 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=80.423 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-22714.031 grad(E)=0.722 E(BOND)=725.685 E(ANGL)=250.517 | | E(DIHE)=2837.592 E(IMPR)=51.745 E(VDW )=1895.608 E(ELEC)=-28561.512 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=80.431 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-22714.554 grad(E)=1.007 E(BOND)=726.061 E(ANGL)=250.675 | | E(DIHE)=2837.713 E(IMPR)=51.992 E(VDW )=1896.084 E(ELEC)=-28563.413 | | E(HARM)=0.000 E(CDIH)=5.894 E(NCS )=0.000 E(NOE )=80.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-22716.811 grad(E)=1.509 E(BOND)=727.070 E(ANGL)=250.636 | | E(DIHE)=2837.667 E(IMPR)=52.488 E(VDW )=1897.245 E(ELEC)=-28568.503 | | E(HARM)=0.000 E(CDIH)=6.090 E(NCS )=0.000 E(NOE )=80.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-22716.916 grad(E)=1.233 E(BOND)=726.801 E(ANGL)=250.575 | | E(DIHE)=2837.672 E(IMPR)=52.084 E(VDW )=1897.033 E(ELEC)=-28567.617 | | E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=80.485 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-22719.614 grad(E)=0.933 E(BOND)=727.764 E(ANGL)=250.426 | | E(DIHE)=2837.572 E(IMPR)=51.678 E(VDW )=1898.022 E(ELEC)=-28571.683 | | E(HARM)=0.000 E(CDIH)=6.070 E(NCS )=0.000 E(NOE )=80.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-22719.669 grad(E)=1.068 E(BOND)=728.013 E(ANGL)=250.460 | | E(DIHE)=2837.558 E(IMPR)=51.837 E(VDW )=1898.196 E(ELEC)=-28572.356 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=80.548 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-22721.979 grad(E)=0.965 E(BOND)=728.571 E(ANGL)=250.057 | | E(DIHE)=2837.508 E(IMPR)=51.846 E(VDW )=1899.097 E(ELEC)=-28575.474 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=80.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-22722.012 grad(E)=1.085 E(BOND)=728.700 E(ANGL)=250.042 | | E(DIHE)=2837.503 E(IMPR)=52.016 E(VDW )=1899.224 E(ELEC)=-28575.892 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=80.541 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-22724.407 grad(E)=0.898 E(BOND)=729.243 E(ANGL)=249.733 | | E(DIHE)=2837.454 E(IMPR)=51.705 E(VDW )=1900.480 E(ELEC)=-28579.197 | | E(HARM)=0.000 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=80.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-22724.408 grad(E)=0.918 E(BOND)=729.268 E(ANGL)=249.735 | | E(DIHE)=2837.453 E(IMPR)=51.726 E(VDW )=1900.510 E(ELEC)=-28579.271 | | E(HARM)=0.000 E(CDIH)=5.709 E(NCS )=0.000 E(NOE )=80.462 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-22726.756 grad(E)=0.676 E(BOND)=729.243 E(ANGL)=249.557 | | E(DIHE)=2837.437 E(IMPR)=51.189 E(VDW )=1901.738 E(ELEC)=-28582.082 | | E(HARM)=0.000 E(CDIH)=5.809 E(NCS )=0.000 E(NOE )=80.354 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-22727.125 grad(E)=0.927 E(BOND)=729.526 E(ANGL)=249.648 | | E(DIHE)=2837.437 E(IMPR)=51.297 E(VDW )=1902.485 E(ELEC)=-28583.718 | | E(HARM)=0.000 E(CDIH)=5.905 E(NCS )=0.000 E(NOE )=80.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-22729.466 grad(E)=1.262 E(BOND)=729.650 E(ANGL)=250.215 | | E(DIHE)=2837.435 E(IMPR)=51.549 E(VDW )=1904.666 E(ELEC)=-28588.879 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=80.146 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-22729.511 grad(E)=1.104 E(BOND)=729.555 E(ANGL)=250.090 | | E(DIHE)=2837.432 E(IMPR)=51.345 E(VDW )=1904.392 E(ELEC)=-28588.254 | | E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=80.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-22731.136 grad(E)=1.291 E(BOND)=729.647 E(ANGL)=250.492 | | E(DIHE)=2837.400 E(IMPR)=51.529 E(VDW )=1906.439 E(ELEC)=-28592.319 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=80.044 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-22731.321 grad(E)=0.942 E(BOND)=729.527 E(ANGL)=250.327 | | E(DIHE)=2837.405 E(IMPR)=51.101 E(VDW )=1905.930 E(ELEC)=-28591.338 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=80.072 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-22733.209 grad(E)=0.659 E(BOND)=728.893 E(ANGL)=249.908 | | E(DIHE)=2837.259 E(IMPR)=50.808 E(VDW )=1907.088 E(ELEC)=-28592.844 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=80.022 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-22733.650 grad(E)=0.914 E(BOND)=728.694 E(ANGL)=249.780 | | E(DIHE)=2837.159 E(IMPR)=51.045 E(VDW )=1908.012 E(ELEC)=-28593.999 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=79.985 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-22734.901 grad(E)=1.470 E(BOND)=727.588 E(ANGL)=249.102 | | E(DIHE)=2837.138 E(IMPR)=51.584 E(VDW )=1910.158 E(ELEC)=-28596.249 | | E(HARM)=0.000 E(CDIH)=5.828 E(NCS )=0.000 E(NOE )=79.950 | | 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= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-22735.185 grad(E)=0.990 E(BOND)=727.808 E(ANGL)=249.224 | | E(DIHE)=2837.141 E(IMPR)=50.985 E(VDW )=1909.498 E(ELEC)=-28595.575 | | E(HARM)=0.000 E(CDIH)=5.774 E(NCS )=0.000 E(NOE )=79.960 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-22737.046 grad(E)=0.656 E(BOND)=727.238 E(ANGL)=248.849 | | E(DIHE)=2837.259 E(IMPR)=50.606 E(VDW )=1911.018 E(ELEC)=-28597.765 | | E(HARM)=0.000 E(CDIH)=5.810 E(NCS )=0.000 E(NOE )=79.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-22737.134 grad(E)=0.790 E(BOND)=727.197 E(ANGL)=248.814 | | E(DIHE)=2837.295 E(IMPR)=50.717 E(VDW )=1911.439 E(ELEC)=-28598.354 | | E(HARM)=0.000 E(CDIH)=5.823 E(NCS )=0.000 E(NOE )=79.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-22738.845 grad(E)=0.575 E(BOND)=727.401 E(ANGL)=248.924 | | E(DIHE)=2837.182 E(IMPR)=50.644 E(VDW )=1912.680 E(ELEC)=-28601.303 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=79.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-22739.143 grad(E)=0.793 E(BOND)=727.760 E(ANGL)=249.167 | | E(DIHE)=2837.119 E(IMPR)=50.906 E(VDW )=1913.478 E(ELEC)=-28603.142 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=79.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-22740.076 grad(E)=1.442 E(BOND)=728.404 E(ANGL)=249.271 | | E(DIHE)=2837.075 E(IMPR)=51.622 E(VDW )=1915.475 E(ELEC)=-28607.583 | | E(HARM)=0.000 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=79.954 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-22740.451 grad(E)=0.898 E(BOND)=728.039 E(ANGL)=249.146 | | E(DIHE)=2837.087 E(IMPR)=50.931 E(VDW )=1914.765 E(ELEC)=-28606.037 | | E(HARM)=0.000 E(CDIH)=5.673 E(NCS )=0.000 E(NOE )=79.945 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-22742.093 grad(E)=0.621 E(BOND)=728.283 E(ANGL)=248.845 | | E(DIHE)=2837.088 E(IMPR)=50.447 E(VDW )=1916.066 E(ELEC)=-28608.585 | | E(HARM)=0.000 E(CDIH)=5.810 E(NCS )=0.000 E(NOE )=79.954 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-22742.206 grad(E)=0.775 E(BOND)=728.486 E(ANGL)=248.827 | | E(DIHE)=2837.092 E(IMPR)=50.489 E(VDW )=1916.520 E(ELEC)=-28609.450 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=79.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-22743.889 grad(E)=0.669 E(BOND)=728.614 E(ANGL)=248.205 | | E(DIHE)=2837.056 E(IMPR)=50.598 E(VDW )=1917.841 E(ELEC)=-28611.944 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=79.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-22744.046 grad(E)=0.889 E(BOND)=728.827 E(ANGL)=248.053 | | E(DIHE)=2837.047 E(IMPR)=50.868 E(VDW )=1918.400 E(ELEC)=-28612.966 | | E(HARM)=0.000 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=79.995 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-22744.877 grad(E)=1.336 E(BOND)=730.037 E(ANGL)=247.867 | | E(DIHE)=2836.860 E(IMPR)=51.691 E(VDW )=1920.168 E(ELEC)=-28617.218 | | E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=80.012 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-22745.234 grad(E)=0.804 E(BOND)=729.513 E(ANGL)=247.862 | | E(DIHE)=2836.923 E(IMPR)=50.940 E(VDW )=1919.530 E(ELEC)=-28615.716 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=80.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-22746.555 grad(E)=0.594 E(BOND)=730.125 E(ANGL)=247.944 | | E(DIHE)=2836.730 E(IMPR)=50.885 E(VDW )=1920.356 E(ELEC)=-28618.340 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=79.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-22746.750 grad(E)=0.811 E(BOND)=730.611 E(ANGL)=248.094 | | E(DIHE)=2836.627 E(IMPR)=51.115 E(VDW )=1920.832 E(ELEC)=-28619.806 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=79.978 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-22747.720 grad(E)=1.033 E(BOND)=731.179 E(ANGL)=248.534 | | E(DIHE)=2836.396 E(IMPR)=51.416 E(VDW )=1922.207 E(ELEC)=-28623.264 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=79.963 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-22747.865 grad(E)=0.729 E(BOND)=730.954 E(ANGL)=248.376 | | E(DIHE)=2836.455 E(IMPR)=51.068 E(VDW )=1921.835 E(ELEC)=-28622.351 | | E(HARM)=0.000 E(CDIH)=5.831 E(NCS )=0.000 E(NOE )=79.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-22749.155 grad(E)=0.494 E(BOND)=730.426 E(ANGL)=248.289 | | E(DIHE)=2836.429 E(IMPR)=50.940 E(VDW )=1922.729 E(ELEC)=-28623.670 | | E(HARM)=0.000 E(CDIH)=5.722 E(NCS )=0.000 E(NOE )=79.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-22749.450 grad(E)=0.670 E(BOND)=730.257 E(ANGL)=248.368 | | E(DIHE)=2836.416 E(IMPR)=51.100 E(VDW )=1923.426 E(ELEC)=-28624.665 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=79.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-22751.067 grad(E)=0.640 E(BOND)=729.484 E(ANGL)=247.853 | | E(DIHE)=2836.476 E(IMPR)=50.810 E(VDW )=1924.794 E(ELEC)=-28626.277 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=80.070 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-22751.139 grad(E)=0.788 E(BOND)=729.382 E(ANGL)=247.786 | | E(DIHE)=2836.495 E(IMPR)=50.895 E(VDW )=1925.162 E(ELEC)=-28626.694 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=80.091 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-22752.034 grad(E)=1.288 E(BOND)=729.322 E(ANGL)=247.645 | | E(DIHE)=2836.497 E(IMPR)=51.140 E(VDW )=1926.934 E(ELEC)=-28629.685 | | E(HARM)=0.000 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=80.201 | | 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= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-22752.288 grad(E)=0.839 E(BOND)=729.247 E(ANGL)=247.628 | | E(DIHE)=2836.494 E(IMPR)=50.701 E(VDW )=1926.356 E(ELEC)=-28628.733 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=80.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-22753.612 grad(E)=0.599 E(BOND)=729.388 E(ANGL)=247.664 | | E(DIHE)=2836.499 E(IMPR)=50.425 E(VDW )=1927.564 E(ELEC)=-28631.254 | | E(HARM)=0.000 E(CDIH)=5.880 E(NCS )=0.000 E(NOE )=80.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-22753.643 grad(E)=0.690 E(BOND)=729.462 E(ANGL)=247.703 | | E(DIHE)=2836.502 E(IMPR)=50.488 E(VDW )=1927.786 E(ELEC)=-28631.705 | | E(HARM)=0.000 E(CDIH)=5.886 E(NCS )=0.000 E(NOE )=80.235 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-22754.816 grad(E)=0.573 E(BOND)=729.286 E(ANGL)=247.591 | | E(DIHE)=2836.468 E(IMPR)=50.535 E(VDW )=1928.884 E(ELEC)=-28633.573 | | E(HARM)=0.000 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=80.263 | | 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= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-22754.916 grad(E)=0.749 E(BOND)=729.313 E(ANGL)=247.606 | | E(DIHE)=2836.458 E(IMPR)=50.733 E(VDW )=1929.321 E(ELEC)=-28634.298 | | E(HARM)=0.000 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=80.275 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-22755.545 grad(E)=1.126 E(BOND)=729.206 E(ANGL)=247.362 | | E(DIHE)=2836.484 E(IMPR)=51.299 E(VDW )=1930.891 E(ELEC)=-28636.655 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=80.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-22755.762 grad(E)=0.704 E(BOND)=729.178 E(ANGL)=247.400 | | E(DIHE)=2836.474 E(IMPR)=50.803 E(VDW )=1930.357 E(ELEC)=-28635.866 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=80.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-22756.818 grad(E)=0.468 E(BOND)=729.056 E(ANGL)=247.112 | | E(DIHE)=2836.574 E(IMPR)=50.552 E(VDW )=1931.264 E(ELEC)=-28637.303 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=80.289 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-22757.035 grad(E)=0.625 E(BOND)=729.118 E(ANGL)=247.012 | | E(DIHE)=2836.648 E(IMPR)=50.618 E(VDW )=1931.917 E(ELEC)=-28638.311 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=80.292 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-22758.280 grad(E)=0.530 E(BOND)=729.610 E(ANGL)=247.050 | | E(DIHE)=2836.578 E(IMPR)=50.489 E(VDW )=1933.192 E(ELEC)=-28641.105 | | E(HARM)=0.000 E(CDIH)=5.649 E(NCS )=0.000 E(NOE )=80.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-22758.356 grad(E)=0.669 E(BOND)=729.859 E(ANGL)=247.122 | | E(DIHE)=2836.558 E(IMPR)=50.594 E(VDW )=1933.604 E(ELEC)=-28641.986 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=80.248 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-22759.212 grad(E)=0.980 E(BOND)=731.054 E(ANGL)=247.543 | | E(DIHE)=2836.481 E(IMPR)=50.733 E(VDW )=1935.378 E(ELEC)=-28646.169 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=80.156 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-22759.333 grad(E)=0.704 E(BOND)=730.676 E(ANGL)=247.388 | | E(DIHE)=2836.499 E(IMPR)=50.482 E(VDW )=1934.910 E(ELEC)=-28645.083 | | E(HARM)=0.000 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=80.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-22760.467 grad(E)=0.584 E(BOND)=731.282 E(ANGL)=247.437 | | E(DIHE)=2836.501 E(IMPR)=50.230 E(VDW )=1936.217 E(ELEC)=-28647.942 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=80.120 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-22760.497 grad(E)=0.682 E(BOND)=731.443 E(ANGL)=247.477 | | E(DIHE)=2836.502 E(IMPR)=50.284 E(VDW )=1936.472 E(ELEC)=-28648.486 | | E(HARM)=0.000 E(CDIH)=5.701 E(NCS )=0.000 E(NOE )=80.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-22761.451 grad(E)=0.842 E(BOND)=731.594 E(ANGL)=247.169 | | E(DIHE)=2836.445 E(IMPR)=50.428 E(VDW )=1937.913 E(ELEC)=-28650.923 | | E(HARM)=0.000 E(CDIH)=5.836 E(NCS )=0.000 E(NOE )=80.088 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-22761.467 grad(E)=0.742 E(BOND)=731.553 E(ANGL)=247.186 | | E(DIHE)=2836.451 E(IMPR)=50.335 E(VDW )=1937.746 E(ELEC)=-28650.647 | | E(HARM)=0.000 E(CDIH)=5.820 E(NCS )=0.000 E(NOE )=80.090 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-22762.395 grad(E)=0.651 E(BOND)=731.346 E(ANGL)=246.949 | | E(DIHE)=2836.365 E(IMPR)=50.447 E(VDW )=1938.982 E(ELEC)=-28652.419 | | E(HARM)=0.000 E(CDIH)=5.837 E(NCS )=0.000 E(NOE )=80.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-22762.397 grad(E)=0.623 E(BOND)=731.346 E(ANGL)=246.953 | | E(DIHE)=2836.369 E(IMPR)=50.418 E(VDW )=1938.930 E(ELEC)=-28652.346 | | E(HARM)=0.000 E(CDIH)=5.836 E(NCS )=0.000 E(NOE )=80.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-22763.299 grad(E)=0.491 E(BOND)=730.971 E(ANGL)=246.997 | | E(DIHE)=2836.358 E(IMPR)=50.462 E(VDW )=1939.724 E(ELEC)=-28653.615 | | E(HARM)=0.000 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=80.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-22763.446 grad(E)=0.691 E(BOND)=730.854 E(ANGL)=247.086 | | E(DIHE)=2836.355 E(IMPR)=50.684 E(VDW )=1940.209 E(ELEC)=-28654.372 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=80.099 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-22764.142 grad(E)=0.925 E(BOND)=730.742 E(ANGL)=247.526 | | E(DIHE)=2836.418 E(IMPR)=50.914 E(VDW )=1941.504 E(ELEC)=-28656.879 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=80.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-22764.231 grad(E)=0.669 E(BOND)=730.728 E(ANGL)=247.387 | | E(DIHE)=2836.401 E(IMPR)=50.672 E(VDW )=1941.173 E(ELEC)=-28656.249 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=80.071 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-22765.267 grad(E)=0.444 E(BOND)=730.707 E(ANGL)=247.578 | | E(DIHE)=2836.410 E(IMPR)=50.387 E(VDW )=1942.136 E(ELEC)=-28658.178 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=80.025 | | 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= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-22765.474 grad(E)=0.591 E(BOND)=730.843 E(ANGL)=247.814 | | E(DIHE)=2836.422 E(IMPR)=50.402 E(VDW )=1942.813 E(ELEC)=-28659.498 | | E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=79.995 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-22766.614 grad(E)=0.555 E(BOND)=730.546 E(ANGL)=247.468 | | E(DIHE)=2836.440 E(IMPR)=50.393 E(VDW )=1944.130 E(ELEC)=-28661.302 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=79.960 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-22766.651 grad(E)=0.662 E(BOND)=730.544 E(ANGL)=247.437 | | E(DIHE)=2836.447 E(IMPR)=50.479 E(VDW )=1944.419 E(ELEC)=-28661.688 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=79.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-22767.025 grad(E)=1.137 E(BOND)=730.294 E(ANGL)=247.017 | | E(DIHE)=2836.553 E(IMPR)=51.103 E(VDW )=1946.100 E(ELEC)=-28663.685 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=79.925 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-22767.351 grad(E)=0.619 E(BOND)=730.316 E(ANGL)=247.131 | | E(DIHE)=2836.509 E(IMPR)=50.525 E(VDW )=1945.411 E(ELEC)=-28662.879 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=79.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-22768.179 grad(E)=0.435 E(BOND)=730.167 E(ANGL)=246.855 | | E(DIHE)=2836.554 E(IMPR)=50.467 E(VDW )=1946.322 E(ELEC)=-28664.130 | | E(HARM)=0.000 E(CDIH)=5.648 E(NCS )=0.000 E(NOE )=79.939 | | 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= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-22768.305 grad(E)=0.583 E(BOND)=730.186 E(ANGL)=246.758 | | E(DIHE)=2836.586 E(IMPR)=50.595 E(VDW )=1946.849 E(ELEC)=-28664.841 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=79.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-22769.038 grad(E)=0.772 E(BOND)=730.980 E(ANGL)=246.706 | | E(DIHE)=2836.516 E(IMPR)=50.714 E(VDW )=1948.122 E(ELEC)=-28667.681 | | E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=79.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-22769.052 grad(E)=0.677 E(BOND)=730.865 E(ANGL)=246.699 | | E(DIHE)=2836.523 E(IMPR)=50.637 E(VDW )=1947.968 E(ELEC)=-28667.343 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=79.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-22769.803 grad(E)=0.581 E(BOND)=731.897 E(ANGL)=246.757 | | E(DIHE)=2836.454 E(IMPR)=50.569 E(VDW )=1949.114 E(ELEC)=-28670.244 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=79.969 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-22769.803 grad(E)=0.585 E(BOND)=731.904 E(ANGL)=246.758 | | E(DIHE)=2836.454 E(IMPR)=50.572 E(VDW )=1949.121 E(ELEC)=-28670.261 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=79.969 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-22770.616 grad(E)=0.396 E(BOND)=732.366 E(ANGL)=246.650 | | E(DIHE)=2836.414 E(IMPR)=50.498 E(VDW )=1950.002 E(ELEC)=-28672.202 | | E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=79.991 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-22770.823 grad(E)=0.537 E(BOND)=732.891 E(ANGL)=246.649 | | E(DIHE)=2836.390 E(IMPR)=50.631 E(VDW )=1950.736 E(ELEC)=-28673.791 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=80.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-22771.705 grad(E)=0.612 E(BOND)=732.875 E(ANGL)=246.145 | | E(DIHE)=2836.403 E(IMPR)=50.642 E(VDW )=1952.184 E(ELEC)=-28675.689 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=80.052 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-22771.705 grad(E)=0.627 E(BOND)=732.880 E(ANGL)=246.137 | | E(DIHE)=2836.403 E(IMPR)=50.653 E(VDW )=1952.220 E(ELEC)=-28675.736 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=80.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-22772.390 grad(E)=0.702 E(BOND)=733.014 E(ANGL)=245.727 | | E(DIHE)=2836.447 E(IMPR)=50.711 E(VDW )=1953.715 E(ELEC)=-28677.817 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=80.108 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-22772.426 grad(E)=0.563 E(BOND)=732.959 E(ANGL)=245.780 | | E(DIHE)=2836.438 E(IMPR)=50.598 E(VDW )=1953.440 E(ELEC)=-28677.439 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=80.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-22773.186 grad(E)=0.468 E(BOND)=733.148 E(ANGL)=245.677 | | E(DIHE)=2836.469 E(IMPR)=50.591 E(VDW )=1954.429 E(ELEC)=-28679.291 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=80.134 | | 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-22773.263 grad(E)=0.626 E(BOND)=733.297 E(ANGL)=245.679 | | E(DIHE)=2836.485 E(IMPR)=50.714 E(VDW )=1954.863 E(ELEC)=-28680.092 | | E(HARM)=0.000 E(CDIH)=5.641 E(NCS )=0.000 E(NOE )=80.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-22773.744 grad(E)=0.838 E(BOND)=733.457 E(ANGL)=245.868 | | E(DIHE)=2836.558 E(IMPR)=50.845 E(VDW )=1956.345 E(ELEC)=-28682.593 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=80.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-22773.850 grad(E)=0.557 E(BOND)=733.370 E(ANGL)=245.786 | | E(DIHE)=2836.535 E(IMPR)=50.629 E(VDW )=1955.899 E(ELEC)=-28681.849 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=80.182 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-22774.529 grad(E)=0.391 E(BOND)=732.975 E(ANGL)=245.810 | | E(DIHE)=2836.607 E(IMPR)=50.404 E(VDW )=1956.723 E(ELEC)=-28682.833 | | E(HARM)=0.000 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=80.194 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-22774.710 grad(E)=0.546 E(BOND)=732.765 E(ANGL)=245.907 | | E(DIHE)=2836.672 E(IMPR)=50.384 E(VDW )=1957.430 E(ELEC)=-28683.662 | | E(HARM)=0.000 E(CDIH)=5.590 E(NCS )=0.000 E(NOE )=80.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-22775.236 grad(E)=0.842 E(BOND)=731.998 E(ANGL)=245.766 | | E(DIHE)=2836.706 E(IMPR)=50.435 E(VDW )=1958.789 E(ELEC)=-28684.801 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=80.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-22775.315 grad(E)=0.601 E(BOND)=732.163 E(ANGL)=245.777 | | E(DIHE)=2836.695 E(IMPR)=50.275 E(VDW )=1958.424 E(ELEC)=-28684.500 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=80.197 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-22775.977 grad(E)=0.459 E(BOND)=731.737 E(ANGL)=245.641 | | E(DIHE)=2836.590 E(IMPR)=50.242 E(VDW )=1959.344 E(ELEC)=-28685.411 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=80.177 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-22775.983 grad(E)=0.502 E(BOND)=731.708 E(ANGL)=245.636 | | E(DIHE)=2836.579 E(IMPR)=50.274 E(VDW )=1959.439 E(ELEC)=-28685.504 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=80.175 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-22776.636 grad(E)=0.343 E(BOND)=731.666 E(ANGL)=245.714 | | E(DIHE)=2836.492 E(IMPR)=50.255 E(VDW )=1960.090 E(ELEC)=-28686.692 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=80.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-22776.764 grad(E)=0.463 E(BOND)=731.731 E(ANGL)=245.828 | | E(DIHE)=2836.436 E(IMPR)=50.384 E(VDW )=1960.538 E(ELEC)=-28687.494 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=80.169 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-22777.526 grad(E)=0.441 E(BOND)=732.120 E(ANGL)=245.935 | | E(DIHE)=2836.443 E(IMPR)=50.439 E(VDW )=1961.464 E(ELEC)=-28689.685 | | E(HARM)=0.000 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=80.177 | | 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= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-22777.543 grad(E)=0.511 E(BOND)=732.228 E(ANGL)=245.978 | | E(DIHE)=2836.446 E(IMPR)=50.490 E(VDW )=1961.626 E(ELEC)=-28690.060 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=80.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-22777.762 grad(E)=1.053 E(BOND)=732.813 E(ANGL)=245.631 | | E(DIHE)=2836.475 E(IMPR)=50.948 E(VDW )=1962.688 E(ELEC)=-28692.103 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=80.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-22777.996 grad(E)=0.574 E(BOND)=732.522 E(ANGL)=245.745 | | E(DIHE)=2836.461 E(IMPR)=50.518 E(VDW )=1962.240 E(ELEC)=-28691.251 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=80.194 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-22778.610 grad(E)=0.371 E(BOND)=732.776 E(ANGL)=245.372 | | E(DIHE)=2836.462 E(IMPR)=50.379 E(VDW )=1962.834 E(ELEC)=-28692.247 | | E(HARM)=0.000 E(CDIH)=5.603 E(NCS )=0.000 E(NOE )=80.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-22778.697 grad(E)=0.480 E(BOND)=732.988 E(ANGL)=245.217 | | E(DIHE)=2836.465 E(IMPR)=50.416 E(VDW )=1963.164 E(ELEC)=-28692.788 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=80.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-22779.275 grad(E)=0.452 E(BOND)=733.194 E(ANGL)=245.100 | | E(DIHE)=2836.512 E(IMPR)=50.278 E(VDW )=1963.831 E(ELEC)=-28694.058 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=80.249 | | 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-22779.294 grad(E)=0.541 E(BOND)=733.262 E(ANGL)=245.089 | | E(DIHE)=2836.524 E(IMPR)=50.310 E(VDW )=1963.979 E(ELEC)=-28694.336 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=80.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-22779.818 grad(E)=0.563 E(BOND)=733.614 E(ANGL)=245.220 | | E(DIHE)=2836.557 E(IMPR)=50.285 E(VDW )=1964.805 E(ELEC)=-28696.198 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=80.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-22779.826 grad(E)=0.498 E(BOND)=733.562 E(ANGL)=245.197 | | E(DIHE)=2836.553 E(IMPR)=50.248 E(VDW )=1964.714 E(ELEC)=-28695.994 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=80.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-22780.376 grad(E)=0.396 E(BOND)=733.760 E(ANGL)=245.232 | | E(DIHE)=2836.509 E(IMPR)=50.341 E(VDW )=1965.343 E(ELEC)=-28697.454 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=80.288 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-22780.404 grad(E)=0.488 E(BOND)=733.846 E(ANGL)=245.260 | | E(DIHE)=2836.499 E(IMPR)=50.439 E(VDW )=1965.523 E(ELEC)=-28697.865 | | E(HARM)=0.000 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=80.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-22780.952 grad(E)=0.529 E(BOND)=733.702 E(ANGL)=245.157 | | E(DIHE)=2836.496 E(IMPR)=50.603 E(VDW )=1966.306 E(ELEC)=-28699.086 | | E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=80.272 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-22780.952 grad(E)=0.524 E(BOND)=733.702 E(ANGL)=245.157 | | E(DIHE)=2836.496 E(IMPR)=50.598 E(VDW )=1966.298 E(ELEC)=-28699.074 | | E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=80.272 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-22781.513 grad(E)=0.449 E(BOND)=733.194 E(ANGL)=245.019 | | E(DIHE)=2836.513 E(IMPR)=50.520 E(VDW )=1967.101 E(ELEC)=-28699.704 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=80.243 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-22781.513 grad(E)=0.459 E(BOND)=733.185 E(ANGL)=245.018 | | E(DIHE)=2836.514 E(IMPR)=50.525 E(VDW )=1967.120 E(ELEC)=-28699.718 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=80.243 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-22782.037 grad(E)=0.454 E(BOND)=732.603 E(ANGL)=244.889 | | E(DIHE)=2836.557 E(IMPR)=50.390 E(VDW )=1967.737 E(ELEC)=-28700.075 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=80.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-22782.064 grad(E)=0.567 E(BOND)=732.472 E(ANGL)=244.873 | | E(DIHE)=2836.570 E(IMPR)=50.415 E(VDW )=1967.911 E(ELEC)=-28700.173 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=80.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-22782.493 grad(E)=0.541 E(BOND)=732.156 E(ANGL)=244.819 | | E(DIHE)=2836.632 E(IMPR)=50.295 E(VDW )=1968.663 E(ELEC)=-28700.991 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=80.241 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-22782.515 grad(E)=0.432 E(BOND)=732.194 E(ANGL)=244.817 | | E(DIHE)=2836.620 E(IMPR)=50.252 E(VDW )=1968.527 E(ELEC)=-28700.845 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=80.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-22782.928 grad(E)=0.308 E(BOND)=732.268 E(ANGL)=244.775 | | E(DIHE)=2836.626 E(IMPR)=50.227 E(VDW )=1968.856 E(ELEC)=-28701.626 | | E(HARM)=0.000 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=80.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-22783.132 grad(E)=0.427 E(BOND)=732.497 E(ANGL)=244.801 | | E(DIHE)=2836.638 E(IMPR)=50.311 E(VDW )=1969.307 E(ELEC)=-28702.675 | | E(HARM)=0.000 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=80.291 | | 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= 0.0004 ----------------------- | Etotal =-22783.465 grad(E)=0.753 E(BOND)=732.708 E(ANGL)=244.843 | | E(DIHE)=2836.737 E(IMPR)=50.565 E(VDW )=1969.983 E(ELEC)=-28704.236 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=80.329 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-22783.549 grad(E)=0.502 E(BOND)=732.607 E(ANGL)=244.802 | | E(DIHE)=2836.705 E(IMPR)=50.370 E(VDW )=1969.771 E(ELEC)=-28703.754 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=80.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-22784.028 grad(E)=0.356 E(BOND)=732.592 E(ANGL)=244.672 | | E(DIHE)=2836.750 E(IMPR)=50.341 E(VDW )=1970.248 E(ELEC)=-28704.547 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=80.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-22784.039 grad(E)=0.409 E(BOND)=732.609 E(ANGL)=244.663 | | E(DIHE)=2836.759 E(IMPR)=50.371 E(VDW )=1970.333 E(ELEC)=-28704.686 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=80.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-22784.500 grad(E)=0.294 E(BOND)=732.726 E(ANGL)=244.347 | | E(DIHE)=2836.728 E(IMPR)=50.358 E(VDW )=1970.732 E(ELEC)=-28705.327 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=80.388 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-22784.591 grad(E)=0.409 E(BOND)=732.876 E(ANGL)=244.173 | | E(DIHE)=2836.710 E(IMPR)=50.445 E(VDW )=1971.009 E(ELEC)=-28705.763 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=80.408 | | 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= 181 ------ stepsize= 0.0004 ----------------------- | Etotal =-22785.012 grad(E)=0.606 E(BOND)=733.528 E(ANGL)=244.227 | | E(DIHE)=2836.727 E(IMPR)=50.368 E(VDW )=1971.616 E(ELEC)=-28707.506 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=80.443 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-22785.036 grad(E)=0.485 E(BOND)=733.380 E(ANGL)=244.200 | | E(DIHE)=2836.723 E(IMPR)=50.324 E(VDW )=1971.499 E(ELEC)=-28707.176 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=80.436 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-22785.356 grad(E)=0.557 E(BOND)=733.875 E(ANGL)=244.513 | | E(DIHE)=2836.691 E(IMPR)=50.298 E(VDW )=1971.934 E(ELEC)=-28708.693 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=80.440 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-22785.384 grad(E)=0.421 E(BOND)=733.749 E(ANGL)=244.433 | | E(DIHE)=2836.698 E(IMPR)=50.236 E(VDW )=1971.837 E(ELEC)=-28708.358 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=80.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-22785.762 grad(E)=0.294 E(BOND)=733.824 E(ANGL)=244.605 | | E(DIHE)=2836.637 E(IMPR)=50.184 E(VDW )=1972.070 E(ELEC)=-28709.073 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=80.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-22785.854 grad(E)=0.408 E(BOND)=733.947 E(ANGL)=244.781 | | E(DIHE)=2836.591 E(IMPR)=50.239 E(VDW )=1972.259 E(ELEC)=-28709.638 | | E(HARM)=0.000 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=80.395 | | 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 848621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-22786.155 grad(E)=0.599 E(BOND)=733.901 E(ANGL)=244.665 | | E(DIHE)=2836.584 E(IMPR)=50.443 E(VDW )=1972.542 E(ELEC)=-28710.202 | | E(HARM)=0.000 E(CDIH)=5.596 E(NCS )=0.000 E(NOE )=80.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-22786.189 grad(E)=0.443 E(BOND)=733.892 E(ANGL)=244.680 | | E(DIHE)=2836.585 E(IMPR)=50.323 E(VDW )=1972.472 E(ELEC)=-28710.066 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=80.335 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-22786.585 grad(E)=0.337 E(BOND)=733.714 E(ANGL)=244.416 | | E(DIHE)=2836.639 E(IMPR)=50.362 E(VDW )=1972.626 E(ELEC)=-28710.240 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=80.275 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-22786.598 grad(E)=0.399 E(BOND)=733.694 E(ANGL)=244.371 | | E(DIHE)=2836.652 E(IMPR)=50.409 E(VDW )=1972.660 E(ELEC)=-28710.278 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=80.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-22786.991 grad(E)=0.365 E(BOND)=733.431 E(ANGL)=244.394 | | E(DIHE)=2836.662 E(IMPR)=50.439 E(VDW )=1972.797 E(ELEC)=-28710.570 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=80.229 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-22787.005 grad(E)=0.439 E(BOND)=733.389 E(ANGL)=244.410 | | E(DIHE)=2836.665 E(IMPR)=50.488 E(VDW )=1972.829 E(ELEC)=-28710.636 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=80.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-22787.389 grad(E)=0.412 E(BOND)=733.168 E(ANGL)=244.743 | | E(DIHE)=2836.598 E(IMPR)=50.492 E(VDW )=1973.022 E(ELEC)=-28711.233 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=80.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-22787.390 grad(E)=0.389 E(BOND)=733.175 E(ANGL)=244.722 | | E(DIHE)=2836.601 E(IMPR)=50.479 E(VDW )=1973.011 E(ELEC)=-28711.201 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=80.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-22787.771 grad(E)=0.306 E(BOND)=733.103 E(ANGL)=244.872 | | E(DIHE)=2836.597 E(IMPR)=50.389 E(VDW )=1973.135 E(ELEC)=-28711.695 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=80.216 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-22787.798 grad(E)=0.391 E(BOND)=733.108 E(ANGL)=244.943 | | E(DIHE)=2836.597 E(IMPR)=50.409 E(VDW )=1973.181 E(ELEC)=-28711.868 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=80.218 | | 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= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-22788.038 grad(E)=0.646 E(BOND)=733.133 E(ANGL)=244.735 | | E(DIHE)=2836.616 E(IMPR)=50.483 E(VDW )=1973.360 E(ELEC)=-28712.228 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=80.209 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-22788.087 grad(E)=0.443 E(BOND)=733.104 E(ANGL)=244.781 | | E(DIHE)=2836.610 E(IMPR)=50.382 E(VDW )=1973.306 E(ELEC)=-28712.124 | | E(HARM)=0.000 E(CDIH)=5.641 E(NCS )=0.000 E(NOE )=80.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-22788.427 grad(E)=0.304 E(BOND)=733.069 E(ANGL)=244.546 | | E(DIHE)=2836.617 E(IMPR)=50.298 E(VDW )=1973.452 E(ELEC)=-28712.268 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=80.201 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-22788.438 grad(E)=0.357 E(BOND)=733.075 E(ANGL)=244.506 | | E(DIHE)=2836.618 E(IMPR)=50.315 E(VDW )=1973.484 E(ELEC)=-28712.298 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=80.199 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.547 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.547 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.547 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.547 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.939 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.229 E(NOE)= 2.617 ========== spectrum 1 restraint 47 ========== set-i-atoms 76 ASP HN set-j-atoms 76 ASP HB1 R= 3.348 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.208 E(NOE)= 2.153 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.379 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.239 E(NOE)= 2.853 ========== spectrum 1 restraint 161 ========== set-i-atoms 105 ASP HB2 set-j-atoms 106 LYS HN R= 3.741 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.221 E(NOE)= 2.451 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.281 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.201 E(NOE)= 2.024 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.558 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.208 E(NOE)= 2.161 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.547 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 7 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 7 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 7.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.922 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.122 E(NOE)= 0.745 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.931 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.101 E(NOE)= 0.507 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.946 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.146 E(NOE)= 1.059 ========== 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)= 0.857 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.939 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.229 E(NOE)= 2.617 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.912 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.142 E(NOE)= 1.004 ========== spectrum 1 restraint 47 ========== set-i-atoms 76 ASP HN set-j-atoms 76 ASP HB1 R= 3.348 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.208 E(NOE)= 2.153 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.646 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.196 E(NOE)= 1.929 ========== spectrum 1 restraint 62 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.866 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.106 E(NOE)= 0.567 ========== spectrum 1 restraint 65 ========== set-i-atoms 23 THR HB set-j-atoms 24 VAL HN R= 3.283 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.143 E(NOE)= 1.017 ========== spectrum 1 restraint 81 ========== 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)= 2.853 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.234 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.124 E(NOE)= 0.769 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.620 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.100 E(NOE)= 0.503 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.477 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.177 E(NOE)= 1.559 ========== spectrum 1 restraint 161 ========== set-i-atoms 105 ASP HB2 set-j-atoms 106 LYS HN R= 3.741 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.221 E(NOE)= 2.451 ========== spectrum 1 restraint 173 ========== set-i-atoms 116 GLN HA set-j-atoms 119 ILE HN R= 3.328 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.118 E(NOE)= 0.701 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.578 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.128 E(NOE)= 0.821 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.468 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.198 E(NOE)= 1.968 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.869 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.109 E(NOE)= 0.596 ========== spectrum 1 restraint 198 ========== set-i-atoms 114 GLU HA set-j-atoms 117 SER HN R= 3.248 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.108 E(NOE)= 0.586 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.322 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.152 E(NOE)= 1.149 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.529 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.109 E(NOE)= 0.599 ========== spectrum 1 restraint 260 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD2 R= 2.948 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.178 E(NOE)= 1.583 ========== spectrum 1 restraint 342 ========== set-i-atoms 111 LYS HN set-j-atoms 111 LYS HG1 R= 4.459 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.139 E(NOE)= 0.963 ========== spectrum 1 restraint 355 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.647 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.107 E(NOE)= 0.576 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.573 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.103 E(NOE)= 0.531 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.566 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.146 E(NOE)= 1.069 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.500 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.140 E(NOE)= 0.980 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.540 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.120 E(NOE)= 0.717 ========== spectrum 1 restraint 681 ========== set-i-atoms 89 ILE HA set-j-atoms 91 ALA HN R= 3.682 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.132 E(NOE)= 0.873 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.457 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.157 E(NOE)= 1.238 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.412 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.112 E(NOE)= 0.626 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.558 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.108 E(NOE)= 0.586 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.630 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.150 E(NOE)= 1.124 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.374 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.164 E(NOE)= 1.348 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.415 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.175 E(NOE)= 1.539 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.530 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.110 E(NOE)= 0.601 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.281 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.201 E(NOE)= 2.024 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.558 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.208 E(NOE)= 2.161 ========== spectrum 1 restraint 1394 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.715 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.145 E(NOE)= 1.051 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.547 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.240 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.140 E(NOE)= 0.987 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 42 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 42 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 42.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.330549E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.709 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.708831 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 CA | 17 C ) 1.470 1.525 -0.055 0.763 250.000 ( 17 C | 18 N ) 1.260 1.329 -0.069 1.174 250.000 ( 76 N | 76 CA ) 1.400 1.458 -0.058 0.835 250.000 ( 95 N | 95 CA ) 1.402 1.458 -0.056 0.773 250.000 ( 97 N | 97 CA ) 1.403 1.458 -0.055 0.760 250.000 ( 98 N | 98 CA ) 1.407 1.458 -0.051 0.663 250.000 ( 97 C | 98 N ) 1.279 1.329 -0.050 0.630 250.000 ( 98 C | 99 N ) 1.275 1.329 -0.054 0.742 250.000 ( 105 CA | 105 C ) 1.469 1.525 -0.056 0.779 250.000 ( 105 C | 106 N ) 1.259 1.329 -0.070 1.209 250.000 ( 111 N | 111 CA ) 1.400 1.458 -0.058 0.836 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 11 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.190892E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 11.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 9 HA | 9 CA | 9 C ) 103.969 108.991 -5.022 0.384 50.000 ( 9 CB | 9 CA | 9 C ) 115.374 110.109 5.265 2.111 250.000 ( 23 HB | 23 CB | 23 OG1 ) 114.492 108.693 5.799 0.512 50.000 ( 31 HN | 31 N | 31 CA ) 113.588 119.237 -5.649 0.486 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.392 109.283 -5.891 0.529 50.000 ( 30 C | 31 N | 31 HN ) 124.752 119.249 5.503 0.461 50.000 ( 38 HN | 38 N | 38 CA ) 113.424 119.237 -5.812 0.515 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.455 108.724 -6.269 0.599 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.374 108.724 5.650 0.486 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.143 108.693 5.450 0.452 50.000 ( 40 N | 40 CA | 40 C ) 105.479 111.140 -5.661 2.440 250.000 ( 46 CB | 46 OG1 | 46 HG1 ) 100.367 109.500 -9.133 1.271 50.000 ( 74 N | 74 CA | 74 CB ) 105.278 110.476 -5.198 2.058 250.000 ( 74 N | 74 CA | 74 C ) 103.527 111.140 -7.613 4.413 250.000 ( 74 CA | 74 CB | 74 CG ) 121.501 114.059 7.442 4.217 250.000 ( 74 CB | 74 CG | 74 CD ) 116.518 111.312 5.206 2.064 250.000 ( 76 HN | 76 N | 76 CA ) 112.811 119.237 -6.425 0.629 50.000 ( 80 HN | 80 N | 80 CA ) 113.471 119.237 -5.766 0.506 50.000 ( 89 HA | 89 CA | 89 C ) 103.297 108.991 -5.694 0.494 50.000 ( 99 CE | 99 NZ | 99 HZ1 ) 114.726 109.469 5.257 0.421 50.000 ( 100 N | 100 CA | 100 HA ) 102.093 108.051 -5.958 0.541 50.000 ( 106 HN | 106 N | 106 CA ) 124.465 119.237 5.228 0.416 50.000 ( 105 C | 106 N | 106 HN ) 114.054 119.249 -5.195 0.411 50.000 ( 111 CB | 111 CG | 111 HG1 ) 103.332 108.724 -5.392 0.443 50.000 ( 121 CA | 121 CB | 121 HB1 ) 101.938 109.283 -7.345 0.822 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 120.163 125.190 -5.027 0.385 50.000 ( 123 HN | 123 N | 123 CA ) 112.538 119.237 -6.699 0.683 50.000 ( 122 C | 123 N | 123 HN ) 125.270 119.249 6.021 0.552 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 28 RMS deviation= 1.067 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06733 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 28.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) 174.898 180.000 5.102 0.793 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.661 180.000 -5.339 0.868 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -174.124 180.000 -5.876 1.052 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.363 180.000 5.637 0.968 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 174.402 180.000 5.598 0.955 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -170.008 180.000 -9.992 3.041 100.000 0 ( 105 CA | 105 C | 106 N | 106 CA ) -174.923 180.000 -5.077 0.785 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 171.043 180.000 8.957 2.444 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -171.731 180.000 -8.269 2.083 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 9 RMS deviation= 1.065 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.06462 (real) X-PLOR> evaluate ($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 true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 3.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($accept = 0) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter X-PLOR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN X-PLOR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) X-PLOR> evaluate ($kangle = 50) X-PLOR> evaluate ($kimpro = 5) X-PLOR> evaluate ($kchira = 5) X-PLOR> evaluate ($komega = 5) X-PLOR> parameter X-PLOR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end X-PLOR> minimize powell nstep=40 drop=100 end X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end X-PLOR> vector do (refx=x) (all) X-PLOR> vector do (refy=y) (all) X-PLOR> vector do (refz=z) (all) X-PLOR> restraints harmonic X-PLOR> exponent = 2 X-PLOR> end X-PLOR> vector do (harmonic = 0) (all) X-PLOR> vector do (harmonic = 10) (not name h*) X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) X-PLOR> interaction ( resname ANI) ( resname ANI) X-PLOR> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> X-PLOR> vector do (mass =50) (all) X-PLOR> vector do (mass=1000) (resname ani) X-PLOR> vector do (fbeta = 0) (all) X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) X-PLOR> evaluate ($kharm = 50) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> nstep=$mdsteps.hot timest=0.004 {ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> !trajectory=1xxx_hot.dat nsavc=5 X-PLOR> end X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) X-PLOR> while ($bath >= 25) loop cool X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe X-PLOR> evaluate ($v_noe = $violations) X-PLOR> print threshold=0.5 noe X-PLOR> evaluate ($v_noe_0.5 = $violations) X-PLOR> print threshold=0.4 noe X-PLOR> evaluate ($v_noe_0.4 = $violations) X-PLOR> print threshold=0.3 noe X-PLOR> evaluate ($v_noe_0.3 = $violations) X-PLOR> print threshold=0.2 noe X-PLOR> evaluate ($v_noe_0.2 = $violations) X-PLOR> print threshold=0.1 noe X-PLOR> evaluate ($v_noe_0.1 = $violations) X-PLOR> evaluate ($rms_noe = $result) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih X-PLOR> evaluate ($rms_cdih=$result) X-PLOR> evaluate ($v_cdih = $violations) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end X-PLOR> evaluate ($rms_coup = $result) X-PLOR> evaluate ($v_coup = $violations) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end X-PLOR> evaluate ($rms_sani = $result) X-PLOR> evaluate ($v_sani = $violations) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end X-PLOR> evaluate( $rms_vean = $result) X-PLOR> evaluate( $v_vean = $violations) X-PLOR> X-PLOR> print thres=0.05 bonds X-PLOR> evaluate ($rms_bonds=$result) X-PLOR> evaluate ($v_bonds = $violations) X-PLOR> print thres=5. angles X-PLOR> evaluate ($rms_angles=$result) X-PLOR> evaluate ($v_angles = $violations) X-PLOR> print thres=5. impropers X-PLOR> evaluate ($rms_impropers=$result) X-PLOR> evaluate ($v_impropers = $violations) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> X-PLOR> if ($accept = 0 ) then X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 6103 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 6103 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 11038 exclusions, 5043 interactions(1-4) and 5995 GB exclusions NBONDS: found 198031 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4281.025 grad(E)=2.644 E(BOND)=65.729 E(ANGL)=189.835 | | E(DIHE)=567.324 E(IMPR)=50.315 E(VDW )=-539.066 E(ELEC)=-4701.024 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=80.199 | | 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 | ------------------------------------------------------------------------------- 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 6103 ASSFIL: file /u/volkman/at3g51030/9valid/c84/refined_input/refined_11.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= 6103 current= 0 HEAP: maximum use= 2802523 current use= 822672 X-PLOR: total CPU time= 3489.9599 s X-PLOR: entry time at 16:32:16 10-Sep-04 X-PLOR: exit time at 17:30:28 10-Sep-04